# reduce_het_dict post wwPDB conversion July 2007 # 07/31/2007 - V3.0 - RMI - The current July 31, 2007 RCSB het_dictionary # no legacy entries.... # # An attempt was made to xx out hydrogens on phosphate oxygens (P-OH) # using comment_out_OH_on_P_v3.0.pl # # 08/27/2007 - - RMI - Additionally tried to comment out hydrogens # on carboxylates 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 C6 O2 H51 CONECT C6 4 C5 C7 H61 H62 CONECT O2 2 C5 HO21 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN21 CONECT C8 4 N2 C9 C13 H81 CONECT C9 4 C8 C10 C11 H91 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N3 C16 C18 H171 CONECT C18 3 C17 O OT CONECT O 1 C18 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 H61 1 C6 CONECT H62 1 C6 CONECT HO21 1 O2 CONECT HN21 1 N2 CONECT H81 1 C8 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 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 H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 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 O4 1 C20 CONECT C20 3 O4 N4 C17 CONECT N4 3 C20 C31 HN4 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 C38 3 C34 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C32 C37 C39 CONECT C39 4 C36 C35 H391 H392 CONECT C35 4 C31 C39 O7 H35 CONECT O7 2 C35 HO7 CONECT C17 4 C20 C18 N3 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C29 4 C18 H291 H292 H293 CONECT C30 4 C18 H301 H302 H303 CONECT S1 2 C18 C19 CONECT C19 4 S1 N3 H191 H192 CONECT N3 3 C17 C19 C16 CONECT C16 3 N3 O3 C14 CONECT O3 1 C16 CONECT C14 4 C16 O1 C13 H14 CONECT O1 2 C14 HO1 CONECT C13 4 C14 C15 N2 H13 CONECT C15 4 C13 C22 H151 H152 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 H26 CONECT C27 3 C22 C26 H27 CONECT N2 3 C13 C12 HN2 CONECT C12 3 N2 O5 C21 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 C21 C10 HN1 CONECT C10 3 N1 O2 C9 CONECT O2 1 C10 CONECT C9 4 C10 O H91 H92 CONECT O 2 C9 C5 CONECT C5 3 O C2 C6 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N H4 CONECT N 2 C4 C CONECT C 3 C1 N H CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H35 1 C35 CONECT HO7 1 O7 CONECT H17 1 C17 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 H14 1 C14 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN2 1 N2 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 H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET 075 101 HETNAM 075 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3- HETNAM 2 075 [(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)AC HETNAM 3 075 ETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYL HETNAM 4 075 BUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE FORMUL 075 C40 H45 N5 O9 S2 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 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 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 097 50 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 3 C12 O5 C14 CONECT O5 2 C13 HO5 CONECT C14 3 C4 C13 C15 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 END HET 097 50 HETSYN 097 MARIMASTAT HETNAM 097 N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1-DIHYDRO HETNAM 2 097 XY-3-ISOBUTYL-SUCCINAMIDE FORMUL 097 C15 H27 N3 O5 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT H15 1 O15 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 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 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 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 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 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 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 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 HETNAM 149 D-GALCTOPYRANOSYL-1-ON 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 C7 HN3 CONECT C7 3 N3 O C8 CONECT O 1 C7 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 C8 C11 C12 CONECT C12 3 N4 O1 C13 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 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 H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 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 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 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 C7 HN3 CONECT C7 3 N3 O C8 CONECT O 1 C7 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 C8 C11 C12 CONECT C12 3 N4 O1 C13 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 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 H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 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 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 N19 3 C23 C20 C18 CONECT C23 4 N19 C22 C24 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 N19 C21 H201 H202 CONECT C24 3 C23 O39 N25 CONECT O39 1 C24 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 C18 3 N19 O38 C10 CONECT O38 1 C18 CONECT C10 4 C18 N9 C11 H10 CONECT N9 3 C10 S8 HN9 CONECT S8 4 N9 O36 O37 C7 CONECT O36 1 S8 CONECT O37 1 S8 CONECT C7 4 S8 C5 H71 H72 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 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 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 CONECT H10 1 C10 CONECT HN9 1 N9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 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 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 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 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 HETSYN 16G 16G HETNAM 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE FORMUL 16G C8 H16 N1 O9 P1 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 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 N0 3 CA0 HN01 HN02 CONECT CA0 4 N0 CB0 C0 HA0 CONECT CB0 4 CA0 CG1 CG2 HB0 CONECT CG1 3 CB0 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 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 C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N 3 C0 CD CA CONECT CD 4 N CG HD1A HD2A CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CD CB HG1 HG2 CONECT C 3 CA O N' CONECT O 1 C 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 HN01 1 N0 CONECT HN02 1 N0 CONECT HA0 1 CA0 CONECT HB0 1 CB0 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG 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 CB0 4 CG1 CG2 CA0 HB0 CONECT CG1 4 CB0 CD1 HG11 HG12 CONECT CG2 4 CB0 CD2 HG21 HG22 CONECT CD1 4 CG1 CE0 HD11 HD12 CONECT CD2 4 CG2 CE0 HD21 HD22 CONECT CE0 4 CD1 CD2 HE01 HE02 CONECT C0 3 O0 CA0 N CONECT O0 1 C0 CONECT N0 3 CA0 H01 H02 CONECT CA0 4 CB0 C0 N0 HA0 CONECT N 3 C0 CD CA 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 C 3 CA O N' CONECT O 1 C 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 HB0 1 CB0 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE01 1 CE0 CONECT HE02 1 CE0 CONECT H01 1 N0 CONECT H02 1 N0 CONECT HA0 1 CA0 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 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 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 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 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 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 xxCONECT 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 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 C3 4 C4 C1 H31 H32 CONECT C4 4 C3 C1 H41 H42 CONECT C1 4 C3 C4 C2 N1 CONECT C2 3 C1 O2 O1 CONECT O2 2 C2 H2 CONECT O1 1 C2 CONECT N1 3 C1 H11 H12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 O2 CONECT H11 1 N1 CONECT H12 1 N1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT H1M 1 O1M END HET 1CP 92 HETNAM 1CP COPROPORPHYRIN I FORMUL 1CP C36 H44 N4 O8 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAL 1 OAL END HET 1FL 26 HETNAM 1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID FORMUL 1FL C13 H8 F2 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 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 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 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 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' xxCONECT 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 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 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 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 HETSYN 1LU LEUCINE - ESTER MODIFICATION AT N TERMINUS HETNAM 1LU 4-METHYL-PENTANOIC ACID-2-OXYL GROUP FORMUL 1LU C6 H12 O3 RESIDUE 1MA 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' 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 4 C5 N6 N1 H6 CONECT N6 3 C6 HN61 HN62 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 H6 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 END HET 1MA 42 HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 1MA C11 H18 N5 O7 P1 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 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 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 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 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 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 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 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 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 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 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 HETNAM 1PA PHENYLMETHYLACETIC ACID ALANINE 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 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 33 CONECT C2 4 C3 C17 C1 H2 CONECT C3 4 C2 NE H31 H32 CONECT N 3 C15 HN1A HN2 CONECT C15 4 N C16 C17 H15 CONECT C16 3 C15 O5 O6 CONECT O5 1 C16 CONECT O6 2 C16 HO6 CONECT C17 4 C2 C15 H171 H172 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD C1 HG1 HG2 CONECT C1 4 C2 CG H11 H12 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1A 1 N CONECT HN2 1 N CONECT H15 1 C15 CONECT HO6 1 O6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET 1PI 33 HETNAM 1PI 3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE FORMUL 1PI C9 H18 N4 O2 RESIDUE 1PM 56 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 3 N21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C27 CONECT C25 3 N24 C26 H25 CONECT C26 3 N21 C25 C31 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 END HET 1PM 56 HETNAM 1PM N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-YL HETNAM 2 1PM )PYRIMIDIN-4-YL]- 4-(METHOXYCARBONYL)-PIPERAZINE-2-ACET HETNAM 3 1PM AMIDE FORMUL 1PM C23 H21 N7 O5 RESIDUE 1PN 37 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT C5 4 S1 C6 N4 H5 CONECT C7 3 O8 C6 N4 CONECT O8 1 C7 CONECT C6 4 C5 C7 C15 H6 CONECT N4 3 C3 C5 C7 CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 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 H15 1 C15 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 1PN 37 HETNAM 1PN (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPA HETNAM 2 1PN NE FORMUL 1PN C13 H17 N1 O5 S1 RESIDUE 1PP 51 CONECT O27 2 C17 H27 CONECT C17 4 O27 N18 N16 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 CL25 C21 CONECT CL25 1 C20 CONECT C21 3 C20 CL26 C22 CONECT CL26 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 4 N16 C10 N7 H11 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 3 C9 N7 HN8 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 H27 1 O27 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H16 1 N16 CONECT H11 1 C11 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 HN8 1 N8 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 1PP 51 HETNAM 1PP (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL HETNAM 2 1PP -3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL FORMUL 1PP C20 H24 Cl2 N4 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 1-ANILINO-8-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 N 3 CA H HN CONECT CB 4 CG CA CBB HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT CA 4 N CB C HA CONECT CBB 4 CB HBB1 HBB2 HBB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HB 1 CB CONECT HOD2 1 OD2 CONECT HA 1 CA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HXT 1 OXT END HET 2AS 19 HETNAM 2AS BETA-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 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 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 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 xxCONECT 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 2BL 35 CONECT C 3 CA O N CONECT CA 4 C CB CD HA CONECT CB 4 CA CC N HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT CF 3 CG1 CG2 S 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 HJ1 HJ2 HJ3 CONECT O 1 C CONECT OA 1 CC CONECT OB 2 CC HOB CONECT OC 1 S CONECT OD 1 S CONECT S 4 CF OC OD N CONECT N 3 C CB S CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ CONECT HOB 1 OB END HET 2BL 35 HETNAM 2BL (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CA HETNAM 2 2BL RBOXYLIC ACID FORMUL 2BL C13 H15 N1 O5 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 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 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 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 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 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 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 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 xxCONECT HO12 1 O12 CONECT HG2 1 CG2 xxCONECT 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 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 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 xxCONECT HOS5 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 2FG 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 F2 1 C2 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 HO3 1 O3 CONECT HO4 1 O4 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 xxCONECT 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 xxCONECT 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 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 2FP 34 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 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 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 O6 H61 H62A CONECT O6 2 C6 P6 CONECT O11 2 P1 HOB CONECT O12 2 P1 HOC 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 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 H61 1 C6 CONECT H62A 1 C6 xxCONECT HOB 1 O11 xxCONECT HOC 1 O12 xxCONECT H62 1 O62 xxCONECT H63 1 O63 END HET 2FP 34 HETNAM 2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) FORMUL 2FP C6 H14 O12 P2 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 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 2GL 27 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 HETSYN 2PO 3'-PHOSPHATE 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 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 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 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 xxCONECT H66 1 O66 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 34P 64 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 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C11 C14 C16 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N19 C21 H18 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C30 H201 H202 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 N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT C30 3 C20 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 HO32 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 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 H18 1 C18 CONECT HN19 1 N19 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 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 H291 1 N29 CONECT H292 1 N29 xxCONECT HO32 1 O32 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 CYCLOHEXYL-PROPYL-BETA-D-MALTOSE 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 xxCONECT HOS5 1 OS5 END HET 3CP 96 HETNAM 3CP 3-CARBOXYPROPYL-COENZYME A FORMUL 3CP C25 H42 N7 O18 P3 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 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 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN HETNAM 2 3D1 -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 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' xxCONECT 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 3GA 33 CONECT C2 4 C3 C1 H21 H22 CONECT C3 4 C2 NE H31 H32 CONECT N 3 CA HN1A 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 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 HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT 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 HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET 3GA 33 HETNAM 3GA 3-PIPERIDYL-N-GUANIDINO-L-ALANINE FORMUL 3GA C9 H18 N4 O2 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 57 CONECT P 3 OP1 OP2 O5' CONECT OP1 2 P HO1 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 HO1 1 OP1 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' END HET 3ME 57 HETNAM 3ME PHOSPHORIC ACID MONO-[4-[2-(2-DIMETHYLAMINO-ETHOXY)-ETH HETNAM 2 3ME OXY]-3-HYDROXY-5- (5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PY HETNAM 3 3ME RIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL 3ME C16 H28 N3 O9 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 xxCONECT H10 1 O10 END HET 3PA 24 HETNAM 3PA 3-CYCLOPENTYL-PROPIONIC ACID FORMUL 3PA C8 H14 O2 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 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 124 CONECT O13 2 P H13 CONECT P 4 O13 O14 O12 O11 CONECT O14 1 P 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 END HET 3PH 124 HETSYN 3PH PHOSPHATIDIC ACID HETNAM 3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE FORMUL 3PH C39 H76 O8 P1 1- 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 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 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 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 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 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 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 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 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 N17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N21 C24 H20 CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O31 O32 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 O31 2 C23 HO31 CONECT O32 1 C23 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 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 H20 1 C20 CONECT HN21 1 N21 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 xxCONECT HO31 1 O31 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 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 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 3TL 130 CONECT N1 3 C1 C11 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT N2 3 C10 C19 HN2 CONECT C2 4 C1 O1 C52 H2 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT O1 2 C2 HO1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT O2 1 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 N1 O2 C10 CONECT C12 4 C10 CG2 CG1 H12 CONECT C13 3 C14 C H13 CONECT C14 3 C13 C15 H14 CONECT N4 3 C18 C31 HN4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C H17 CONECT O4 1 C19 CONECT C18 4 N4 C19 C20 H18 CONECT C19 3 N2 O4 C18 CONECT C20 4 C18 H201 H202 H203 CONECT O58 1 C81 CONECT C81 3 O58 O59 N54 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 N54 3 C81 C68 HN54 CONECT C68 4 N54 C70 C69 H68 CONECT C70 4 C68 H701 H702 H703 CONECT C69 3 C68 O54 N52 CONECT O54 1 C69 CONECT N52 3 C69 C60 HN52 CONECT C60 4 N52 C62 C61 H60 CONECT C62 4 C60 CG6 CG5 H62 CONECT CG6 4 C62 HG61 HG62 HG63 CONECT CG5 4 C62 HG51 HG52 HG53 CONECT C61 3 C60 O52 N51 CONECT O52 1 C61 CONECT N51 3 C61 C51 HN51 CONECT C51 4 N51 C53 C52 H51 CONECT C53 4 C51 C54 H531 H532 CONECT C54 3 C53 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 C52 4 C2 C51 O51 H52 CONECT O51 2 C52 HO51 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT CG1 4 C12 HG11 HG12 HG13 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 C13 C17 CA CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 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 H13 1 C13 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 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 CONECT HN54 1 N54 CONECT H68 1 C68 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 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 HN51 1 N51 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H52 1 C52 CONECT HO51 1 O51 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 HA1 1 CA CONECT HA2 1 CA END HET 3TL 130 HETNAM 3TL BENZYL (2S,5S,8S,9R,10R,11S,14S,17S)-8,11-DIBENZYL-9,10 HETNAM 2 3TL -DIHYDROXY-5,14-DIISOPROPYL-3,6,13,16-TETRAOXO-4,7,12,1 HETNAM 3 3TL 5-TETRAAZAOCTADECANE-2,17-DIYLDICARBAMATE FORMUL 3TL C50 H64 N6 O10 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 HETNAM 3TR 3-AMINO-1,2,4-TRIAZOLE FORMUL 3TR C2 H4 N4 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT H10 1 O10 CONECT H331 1 C33 CONECT H361 1 C36 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 F6 1 C25 CONECT C25 4 F6 F4 F5 C4 CONECT F4 1 C25 CONECT F5 1 C25 CONECT C4 4 C25 C3 N5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 CA CONECT CA 4 O1 HA1 HA2 HA3 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C29 N8 H7 CONECT C29 4 C7 H291 H292 H293 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 F3 F2 F1 CONECT F3 1 C13 CONECT F2 1 C13 CONECT F1 1 C13 CONECT N14 3 C12 C15 H14 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C33 N17 H16 CONECT C33 4 C16 C35 C34 H33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT N17 3 C16 C18 H17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C36 N20 H19 CONECT C36 4 C19 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H16 1 C16 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 H17 1 N17 CONECT H19 1 C19 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 H20 1 N20 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 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 5FP 93 CONECT F6 1 C25 CONECT C25 4 F6 F4 F5 C4 CONECT F4 1 C25 CONECT F5 1 C25 CONECT C4 4 C25 C3 N5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C29 N8 H7 CONECT C29 4 C7 H291 H292 H293 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 F3 F2 F1 CONECT F3 1 C13 CONECT F2 1 C13 CONECT F1 1 C13 CONECT N14 3 C12 C15 H14 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C33 N17 H16 CONECT C33 4 C16 C35 C34 H33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT N17 3 C16 C18 H17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C36 N20 H19 CONECT C36 4 C19 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H16 1 C16 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 H17 1 N17 CONECT H19 1 C19 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 H20 1 N20 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 5RM 36 CONECT O19 1 C4 CONECT C4 3 O19 O5 N3 CONECT O5 2 C4 C1 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 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 END HET 5RM 36 HETSYN 5RM (R)-MESOPRAM HETNAM 5RM (5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOL- HETNAM 2 5RM 2(5H)-ONE FORMUL 5RM C14 H17 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 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 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 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 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 46 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 4 C18 O21 H191 H192 CONECT O21 2 C19 H21 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 H191 1 C19 CONECT H192 1 C19 CONECT H21 1 O21 END HET 5ZA 46 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 H21 N5 O3 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 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 612 42 CONECT C1 3 C2 C6 S 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 S 2 C1 C7 CONECT C7 3 S 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 H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 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 612 42 HETSYN 612 TNK-6123 HETNAM 612 6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL FORMUL 612 C16 H20 N2 O3 S1 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 CONECT OP3 2 P HOP3 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 xxCONECT HOP3 1 OP3 END HET 6OG 40 HETNAM 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE FORMUL 6OG C11 H16 N5 O7 P1 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 xxCONECT H19 1 O19 CONECT H20 1 N20 xxCONECT 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 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 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 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 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 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 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 xxCONECT H16 1 O16 xxCONECT H18 1 O18 END HET 791 21 HETSYN 791 RU78191 HETNAM 791 2-PHENYLMALONIC ACID FORMUL 791 C9 H8 O4 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 xxCONECT H38 1 O38 CONECT H40 1 C40 xxCONECT H42 1 O42 xxCONECT 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 xxCONECT H69 1 O69 CONECT H711 1 C71 CONECT H712 1 C71 xxCONECT 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 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 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 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 xxCONECT H12 1 O12 CONECT H13 1 N13 xxCONECT 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 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 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 888 52 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 3 S11 C13 H12 CONECT C13 3 N12 N14 C15 CONECT N14 2 C1 C13 CONECT C15 4 C13 C16 C20 H15 CONECT C16 4 C15 C17 O29 H16 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 H29 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 H12 1 N12 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 H29 1 O29 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 END HET 888 52 HETNAM 888 3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-4-HYDROXY HETNAM 2 888 -1-(3-METHYLBUTYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 888 C21 H23 N3 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 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 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 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 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 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 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 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 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 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 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 2 C5 C8 CONECT C8 3 N7 O20 N9 CONECT O20 2 C8 H20 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 H20 1 O20 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 8HG 33 HETNAM 8HG 8-HYDROXY-2'-DEOXYGUANOSINE FORMUL 8HG C10 H13 N5 O5 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT H42 1 O42 xxCONECT 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 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 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 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 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 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 95A 91 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 C56 CONECT C55 3 C50 C54 N31 CONECT N31 3 C55 C32 H31 CONECT C32 3 N31 O33 C29 CONECT O33 1 C32 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 O13 C58 CONECT O13 2 C57 H13 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 C14 CONECT C61 3 C56 C60 H61 CONECT C14 4 C60 C15 H141 H142 CONECT C15 4 C14 N41 C16 H15 CONECT N41 3 C15 C42 H41 CONECT C42 3 N41 C44 O43 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 C16 3 C15 N18 O17 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C24 C20 H19 CONECT C24 3 C19 N26 O25 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C35 C28 H27 CONECT C35 3 C27 O37 N36 CONECT O37 1 C35 CONECT N36 3 C35 C38 H36 CONECT C38 4 N36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C28 4 C27 O34 C29 H28 CONECT O34 2 C28 H34 CONECT C29 4 C50 C32 C28 O30 CONECT O30 2 C29 H30 CONECT O25 1 C24 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N23 O22 H21 CONECT N23 3 C21 H231 H232 CONECT O22 2 C21 H22 CONECT O17 1 C16 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H31 1 N31 CONECT H13 1 O13 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H41 1 N41 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 H18 1 N18 CONECT H19 1 C19 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H36 1 N36 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 CONECT H28 1 C28 CONECT H34 1 O34 CONECT H30 1 O30 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H22 1 O22 END HET 95A 91 HETSYN 95A A NATURAL PROTEOSOME INHIBITOR FROM APIOSPORA MONTAGNEI HETNAM 95A TMC-95A FORMUL 95A C33 H42 N6 O10 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 74 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 4 C07 C15 C11 H10 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 4 C10 C12 H111 H112 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 H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H33 1 C33 END HET 965 74 HETNAM 965 (3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-DIPHENY HETNAM 2 965 LETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID FORMUL 965 C33 H33 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT H21 1 O21 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 9TA 24 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 1 C9 CONECT C10 3 O10 C11 C14 CONECT O10 1 C10 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 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 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 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 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 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 xxCONECT 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 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 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 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 A26 30 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 4 C16 C18 C19 H17 CONECT C18 2 C17 N26 CONECT C19 4 C17 O20 C21 H19 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 H17 1 C17 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET A26 30 HETSYN A26 ANTIPROLIFERATIVE AGENT A771726 HETNAM A26 2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRAMI HETNAM 2 A26 DE FORMUL A26 C12 H11 F3 N2 O2 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 A2G 30 CONECT C1 4 C2 O 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 O H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT O 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O7 1 C7 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 HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN2 1 N2 END HET A2G 30 HETNAM A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE FORMUL A2G C8 H15 N1 O6 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 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' 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 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 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 END HET A2M 40 HETNAM A2M 2'-O-METHYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL A2M C11 H16 N5 O7 P1 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 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 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 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 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 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 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 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 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 xxCONECT 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 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' 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 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 CA' 4 O2' C15 HA'1 HA'2 CONECT C13 4 OC' H131 H132 H133 CONECT OC' 2 C13 C15 CONECT C15 4 CA' OC' H151 H152 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 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 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 xxCONECT 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 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 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 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 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 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 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 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 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 A70 123 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT O4 1 C36 CONECT O5 2 C35 HO5 CONECT N6 3 C27 C32 HN6 CONECT C7 4 C30 C32 H71 H72 CONECT C8 3 O1 N3 N2 CONECT C9 4 C10 N4 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT C11 4 C15 N3 H111 H112 CONECT C12 4 C13 H121 H122 H123 CONECT C13 4 C12 C14 C33 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C11 N4 H151 H152 CONECT C16 4 N4 H161 H162 H163 CONECT C19 4 C18 N5 H191 H192 CONECT C20 3 C17 N5 O3 CONECT C21 4 C17 C42 H211 H212 CONECT C22 4 C23 C26 H221 H222 CONECT C24 4 C27 N5 C23 H24 CONECT C27 3 N6 C24 O2 CONECT C30 4 C7 C31 C29 H30 CONECT C31 4 C30 C5 H311 H312 CONECT C32 4 N6 C7 C35 H32 CONECT C33 4 C13 C34 C36 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 O5 C32 C34 H35 CONECT O1 1 C8 CONECT N3 3 C8 C10 C11 CONECT N4 3 C9 C15 C16 CONECT C17 4 C20 C21 N2 H17 CONECT N2 3 C8 C17 C18 CONECT C18 4 C19 N2 H181 H182 CONECT N5 3 C19 C20 C24 CONECT O3 1 C20 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 C22 C25 H261 H262 CONECT O2 1 C27 CONECT C28 4 C29 C6 H281 H282 CONECT C29 4 C30 C28 H291 H292 CONECT C5 4 C31 C6 H51 H52 CONECT C6 4 C28 C5 H61 H62 CONECT C36 3 O4 C33 N1 CONECT N1 3 C36 C4 HN1 CONECT C4 4 C3 N1 H41A H42 CONECT C37 3 C38 C42 H37 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 C21 C37 C41 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 H32A 1 C3 CONECT HO5 1 O5 CONECT HN6 1 N6 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 H121 1 C12 CONECT H122 1 C12 CONECT H123 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 H163 1 C16 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 H24 1 C24 CONECT H30 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 H35 1 C35 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 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 H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N1 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET A70 123 HETSYN A70 A70450 HETNAM A70 (2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLPIPERAZIN-1-YL-CARBO HETNAM 2 A70 NYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF (2R,4S HETNAM 3 A70 ,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO-PROPYLHEXANOY HETNAM 4 A70 L N-(N-AMIDE) 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 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 xxCONECT 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 A80 49 CONECT C1 4 C2 C10 C20 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 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 H3 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 xxCONECT H25 1 O25 END HET A80 49 HETNAM A80 N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-NAPHTHALEN-2-YL)-TER HETNAM 2 A80 EPHTHALAMIC ACID FORMUL A80 C22 H23 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 xxCONECT 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 A8B 82 CONECT N1 3 C2 C14 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 C8 CONECT C8 3 C7 C9 N15 CONECT C9 3 C8 C10 C14 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 N1 C9 C13 H14 CONECT N15 3 C8 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 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 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 C34 H25 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H27 H272 CONECT C28 4 C27 C29 H28 H282 CONECT C29 4 C28 C30 H29 H292 CONECT C30 4 C29 C31 H30 H302 CONECT C31 4 C26 C30 N32 H31 CONECT N32 3 C31 C33 H32 CONECT C33 4 N32 C34 H33 H332 CONECT C34 4 C25 C33 H34 H342 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 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 H14 1 C14 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 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 N24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 N32 CONECT H33 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H342 1 C34 END HET A8B 82 HETSYN A8B TACRINE(8)-4-AMINOQUINOLINE HETNAM A8B N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDRO-ACRIDINYL)- HETNAM 2 A8B 1,8-DIAMINOOCTANE DIHYDROCHLORIDE FORMUL A8B C30 H48 N4 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 A9A 144 CONECT C1 3 C2 O19 O27 CONECT C2 4 C1 N3 C28 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O31 CONECT C5 4 C4 N6 C36 H5 CONECT N6 3 C5 C7 C44 CONECT C7 3 N6 C8 O32 CONECT C8 4 C7 N9 C45 H8 CONECT N9 3 C8 C10 C51 CONECT C10 3 N9 C11 O33 CONECT C11 4 C10 N12 C49 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 O34 CONECT C14 4 C13 N15 C53 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 O35 CONECT C17 4 C16 C18 N20 H17 CONECT C18 4 C17 O19 C60 H18 CONECT O19 2 C1 C18 CONECT N20 3 C17 C21 H20 CONECT C21 3 N20 C22 O61 CONECT C22 4 C21 N23 C62 H22 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 O66 CONECT C25 4 C24 C26 O67 H25 CONECT C26 4 C25 O68 H261 H262 CONECT O27 1 C1 CONECT C28 4 C2 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT O31 1 C4 CONECT O32 1 C7 CONECT O33 1 C10 CONECT O34 1 C13 CONECT O35 1 C16 CONECT C36 4 C5 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 4 N6 H441 H442 H443 CONECT C45 4 C8 C46 H451 H452 CONECT C46 4 C45 C47 C48 H46 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C46 H481 H482 H483 CONECT C49 4 C11 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 N9 C50 O52 H51 CONECT O52 2 C51 H52 CONECT C53 4 C14 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 N56 H551 H552 CONECT N56 3 C55 C57 H56 CONECT C57 3 N56 N58 N59 CONECT N58 3 C57 H581 H582 CONECT N59 2 C57 H59 CONECT C60 4 C18 H601 H602 H603 CONECT O61 1 C21 CONECT C62 4 C22 C63 H621 H622 CONECT C63 4 C62 C64 C65 H63 CONECT C64 4 C63 H641 H642 H643 CONECT C65 4 C63 H651 H652 H653 CONECT O66 1 C24 CONECT O67 2 C25 H67 CONECT O68 2 C26 S69 CONECT S69 4 O68 O70 O71 O72 CONECT O70 1 S69 CONECT O71 1 S69 CONECT O72 2 S69 H72 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 N20 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 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 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 H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 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 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H51 1 C51 CONECT H52 1 O52 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 H56 1 N56 CONECT H581 1 N58 CONECT H582 1 N58 CONECT H59 1 N59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H63 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H67 1 O67 CONECT H72 1 O72 END HET A9A 144 HETSYN A9A A90720A HETNAM A9A 1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VALYL-N-METHYLTYROSYL HETNAM 2 A9A -LEUCYL)-3-(ARGINYLANYLAMINO)-6-HYDROXY-2-PIPERIDONE FORMUL A9A C45 H72 N10 O16 S1 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 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 xxCONECT 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 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 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 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 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 OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB HG1 HG2 HG3 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 HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG 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 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 46 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 N5 C4 H5 CONECT N5 3 C5 C1 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1A 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 N5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A H2AO CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A H3AO CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A H4AO CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6AO CONECT O5A 2 C1A C5A CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 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 HO1 1 O1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H2AO 1 O2A CONECT H3A 1 C3A CONECT H3AO 1 O3A CONECT H4A 1 C4A CONECT H4AO 1 O4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6AO 1 O6A END HET ABL 46 HETSYN ABL 5-AMINO-5-DEOXY-CELLOBIONO-1,5-LACTAM HETNAM ABL 6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TET HETNAM 2 ABL RAHYDRO-PYRAN-2-YLOXY)-PIPERIDINE-2,3,4-TRIOL FORMUL ABL C12 H23 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 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 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 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 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 C C4 H3 CONECT C 3 C3 O OXT CONECT O 1 C CONECT C4 4 C3 H41 H42 H43 CONECT OXT 2 C HXT CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HXT 1 OXT END HET ACB 19 HETSYN ACB D-METHYL ASPARTIC ACID HETNAM ACB 3-METHYL-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 xxCONECT H21 1 O21 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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' xxCONECT H6' 1 O6' END HET AD0 43 HETNAM AD0 DIGALACTURONIC ACID FORMUL AD0 C12 H18 O13 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 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 xxCONECT 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 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 AEB 91 CONECT C1 3 C2 C6 O74 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C11 4 C4 C12 H5 H6 CONECT C12 4 C11 C15 O16 H7 CONECT C15 3 C12 O17 N18 CONECT O16 2 C12 H8 CONECT O17 1 C15 CONECT N18 3 C15 C19 H9 CONECT C19 4 N18 C20 C29 H10 CONECT C20 4 C19 C21 C22 H11 CONECT C21 4 C20 C23 H12 H13 CONECT C22 4 C20 H14 H15 H16 CONECT C23 4 C21 H17 H18 H19 CONECT C29 3 C19 O31 N32 CONECT O31 1 C29 CONECT N32 3 C29 C33 C36 CONECT C33 4 N32 C34 C37 H20 CONECT C34 4 C33 C35 C43 H21 CONECT C35 4 C34 C36 H22 H23 CONECT C36 4 N32 C35 C55 H24 CONECT C37 4 C33 C39 H25 H26 CONECT C39 4 C37 C42 O49 H27 CONECT C42 4 C39 C43 H28 H29 CONECT C43 4 C34 C42 H30 H31 CONECT O49 2 C39 S51 CONECT S51 4 O49 O52 O53 O54 CONECT O52 1 S51 CONECT O53 2 S51 H32 CONECT O54 1 S51 CONECT C55 3 C36 O56 N57 CONECT O56 1 C55 CONECT N57 3 C55 C58 H33 CONECT C58 4 N57 C59 H34 H35 CONECT C59 4 C58 C62 H36 H37 CONECT C62 4 C59 C65 H38 H39 CONECT C65 4 C62 N68 H40 H41 CONECT N68 3 C65 C71 H42 CONECT C71 3 N68 N72 N73 CONECT N72 3 C71 H43 H44 CONECT N73 2 C71 H45 CONECT O74 2 C1 H47 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 O16 CONECT H9 1 N18 CONECT H10 1 C19 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 C23 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C35 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C37 CONECT H26 1 C37 CONECT H27 1 C39 CONECT H28 1 C42 CONECT H29 1 C42 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 O53 CONECT H33 1 N57 CONECT H34 1 C58 CONECT H35 1 C58 CONECT H36 1 C59 CONECT H37 1 C59 CONECT H38 1 C62 CONECT H39 1 C62 CONECT H40 1 C65 CONECT H41 1 C65 CONECT H42 1 N68 CONECT H43 1 N72 CONECT H44 1 N72 CONECT H45 1 N73 CONECT H47 1 O74 END HET AEB 91 HETNAM AEB AERUGINOSIN 98-B FORMUL AEB C29 H46 N6 O9 S1 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 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 xxCONECT 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 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 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 xxCONECT 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 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 H61 H62 H63 CONECT O1 2 C1 HO1 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 H7H1 H7H2 CONECT O2H 2 C2H HO2' CONECT O3H 2 C3H HO3' CONECT O4H 2 C4H HO4' CONECT O7H 2 C7H HO7 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 HN4 1 N4 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 HO2' 1 O2H CONECT HO3' 1 O3H CONECT HO4' 1 O4H CONECT HO7 1 O7H END HET AF1 45 HETNAM AF1 4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-5, HETNAM 2 AF1 6-ENYL)AMINO)FRUCTOSE FORMUL AF1 C13 H23 N1 O8 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 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 48 CONECT N 3 CA H HN1 CONECT CA 4 N CB CG HA CONECT CB 4 CA CD HB2 HB3 CONECT C 3 O CG HC1 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 HC1 1 C CONECT HN1 1 N END HET AFC 48 HETNAM AFC (3R,12R)-3-AMINO-12-METHYLTETRADECANAL FORMUL AFC C15 H31 N1 O1 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 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 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 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 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 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 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 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 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 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 4-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 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 AGS 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 2 PG HSG 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 HSG 1 S1G 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 AGS 47 HETSYN AGS ATP GAMMA-S 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 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 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 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 O4 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 O4 2 C1 HO4 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 HO4 1 O4 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 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 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 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 AIP 87 CONECT C4 3 N8 N9 N10 CONECT C5 4 C6 N8 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N1 H8 CONECT C9 3 C8 O1 H9 CONECT C10 3 C11 N1 O2 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C16 3 C17 N2 O3 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N3 H201 H202 CONECT C21 3 N3 N4 N5 CONECT C22 3 N6 N7 O4 CONECT C23 4 C24 C25 N7 H23 CONECT C24 3 C23 O5 O6 CONECT C25 4 C23 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 N1 3 C8 C10 HN1 CONECT N2 3 C11 C16 HN2 CONECT N3 3 C20 C21 HN3 CONECT N4 3 C21 HN41 HN42 CONECT N5 2 C21 HN5 CONECT N6 3 C17 C22 HN6 CONECT N7 3 C22 C23 HN7 CONECT N8 3 C4 C5 HN8 CONECT N9 3 C4 HN91 HN92 CONECT N10 2 C4 HN0 CONECT O1 1 C9 CONECT O2 1 C10 CONECT O3 1 C16 CONECT O4 1 C22 CONECT O5 1 C24 CONECT O6 2 C24 HO6 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 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 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 H23 1 C23 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 HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN0 1 N10 CONECT HO6 1 O6 END HET AIP 87 HETNAM AIP ANTIPAIN FORMUL AIP C27 H44 N10 O6 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 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 xxCONECT 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 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 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 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 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 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-OXYGLUTARIC ACID FORMUL AKG C5 H6 O5 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 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 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 xxCONECT 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 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 N10 O31 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C30 H11 CONECT C12 3 C11 N13 O32 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 N16 O34 CONECT N16 3 C15 C17 HNG CONECT C17 4 N16 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 4 C17 O33 H221 H222 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 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 O31 1 C9 CONECT O32 1 C12 CONECT O33 2 C22 HOX CONECT O34 1 C15 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 HNA 1 N10 CONECT H11 1 C11 CONECT HND 1 N13 CONECT H14 1 C14 CONECT HNG 1 N16 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 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 H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 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 HOX 1 O33 END HET ALD 77 HETNAM ALD CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUCINAL FORMUL ALD C26 H43 N3 O5 RESIDUE ALE 26 CONECT C1 3 C2 C7 C6 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 C7 4 C1 O3 C8 H7 CONECT C6 3 C1 C5 H6 CONECT O1 2 C3 HO1 CONECT O2 2 C4 HO2 CONECT O3 2 C7 HO3 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 H91 H92 H93 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET ALE 26 HETSYN ALE ADR; 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 20 CONECT C 3 O CA H1 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 H1 1 C 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 END HET ALG 20 HETNAM ALG GUANIDINOBUTYRYL GROUP FORMUL ALG C5 H11 N3 O1 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 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 xxCONECT 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 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 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 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 N8 C10 H9 CONECT N8 3 C9 C12 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT C14 3 N8 O14 O15 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 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 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 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 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 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 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 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 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 AMK 95 CONECT N1 3 C3 C49 HN1 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 N24 CONECT O23 1 C22 CONECT N24 3 C22 C26 H24 CONECT C26 4 N24 C28 C32 H26 CONECT C28 4 C26 H281 H282 H283 CONECT C32 3 C26 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 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 C49 3 N1 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 N53 C88 H51 CONECT N53 3 C51 C55 H53 CONECT C55 3 N53 O56 C57 CONECT O56 1 C55 CONECT C57 4 C55 N59 C78 H57 CONECT N59 3 C57 C61 H59 CONECT C61 3 N59 O62 C63 CONECT O62 1 C61 CONECT C63 4 C61 N65 C68 H63 CONECT N65 3 C63 H651 H652 CONECT C68 4 C63 C71 H681 H682 CONECT C71 4 C68 C74 H711 H712 CONECT C74 3 C71 O75 O76 CONECT O75 1 C74 CONECT O76 2 C74 H76 CONECT C78 4 C57 C80 C84 H78 CONECT C80 4 C78 H801 H802 H803 CONECT C84 4 C78 H841 H842 H843 CONECT C88 4 C51 C91 H881 H882 CONECT C91 3 C88 O92 N93 CONECT O92 1 C91 CONECT N93 3 C91 H931 H932 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 H24 1 N24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 xxCONECT H33 1 O33 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 H51 1 C51 CONECT H53 1 N53 CONECT H57 1 C57 CONECT H59 1 N59 CONECT H63 1 C63 CONECT H651 1 N65 CONECT H652 1 N65 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H711 1 C71 CONECT H712 1 C71 xxCONECT H76 1 O76 CONECT H78 1 C78 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H931 1 N93 CONECT H932 1 N93 END HET AMK 95 HETNAM AMK (S)-4-AMINO-4-{(S)-1-[(S)-2-CARBAMOYL-1-((S)-1-{(S)-[(1 HETNAM 2 AMK R,2R)-2-((S)-1-CARBOXY-ETHYLCARBAMOYL)-CYCLOPENTYL]-HYD HETNAM 3 AMK ROXY-METHYL}-3-METHYL-BUTYLCARBAMOYL)-ETHYLCARBAMOYL]-2 HETNAM 4 AMK -METHYL-PROPYLCARBAMOYL}-BUTYRIC ACID FORMUL AMK C29 H50 N6 O10 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 xxCONECT 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 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 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-TRIFLUOROMETHYLANILINE FORMUL ANI C7 H6 F3 N1 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 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 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 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 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 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 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 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 xxCONECT 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 25 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 O2 C3 CONECT O2 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' 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 END HET APA 25 HETNAM APA AMIDO PHENYL PYRUVIC ACID FORMUL APA C10 H10 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 CD HG2 HG3 CONECT CD 4 CG OE1 OE2 HD CONECT OE1 2 CD HE1 CONECT OE2 2 CD C1' CONECT C 3 CA OXT O CONECT OXT 2 C HO 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 O 1 C 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 HD 1 CD CONECT HE1 1 OE1 CONECT HO 1 OXT 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' END HET AR4 38 HETSYN AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER HETNAM AR4 2-AMINO-5-(3-FLUORO-3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRA HETNAM 2 AR4 HYDRO-FURAN-2-YLOXY)-5-HYDROXY-PENTANOIC ACID FORMUL AR4 C10 H18 F1 N1 O8 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 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 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 ARY 119 CONECT C50 4 C51 C48 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 C59 H57 CONECT C58 4 C57 H581 H582 H583 CONECT C59 4 C57 H591 H592 H593 CONECT C48 4 C50 C46 H481 H482 CONECT C46 3 C48 O47 N1 CONECT O47 1 C46 CONECT N1 3 C46 C49 C2 CONECT C49 4 N1 H491 H492 H493 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 HO4 CONECT C5 3 C2 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 H171 H172 H173 CONECT C18 4 N16 C26 C19 H18 CONECT C26 3 C18 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 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 C43 C35 H34 CONECT C43 3 C34 O45 O44 CONECT O45 2 C43 H45 CONECT O44 1 C43 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 O42 C40 CONECT O42 2 C41 H42 CONECT C40 3 C38 C41 C22 CONECT C22 3 C40 C20 C24 CONECT C20 3 C22 C19 H20 CONECT C19 3 C18 C20 C21 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 O25 CONECT O25 2 C24 H25 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 H57 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H33 1 N33 CONECT H34 1 C34 xxCONECT H45 1 O45 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H42 1 O42 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 O25 END HET ARY 119 HETSYN ARY N-METHYL-N-(10-METHYLUNDECANOYL)-D-SERYL-L-ALANYL-N~1~- HETSYN 2 ARY [(7S,10S,13S)-13-CARBOXY-3,18-DIHYDROXY-10-METHYL-8,11- HETSYN 3 ARY DIOXO-9,12-DIAZATRICYCLO[13.3.1.1~2,6~]ICOSA-1(19),2(20 HETSYN 4 ARY ),3,5,15,17-HEXAEN-7-YL]-N~1~-METHYLGLYCINAMIDE HETNAM ARY ARYLOMYCIN A2 FORMUL ARY C42 H60 N6 O11 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 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 OD2 HG CONECT OD2 1 CG CONECT HG 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET AS2 15 HETSYN AS2 ASPARTATE SEMIALDEHYDE HETNAM AS2 2-AMMONIO-4-OXOBUTANOATE FORMUL AS2 C4 H7 N1 O3 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 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 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 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 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 H H2 CONECT CA 4 N C CB HCA 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 2 CG C2 CONECT OD2 1 CG CONECT C3 4 C2 HC31 HC32 HC33 CONECT C2 4 OD1 C3 C1 HC2 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 HB1 1 CB CONECT HB2 1 CB CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC2 1 C2 CONECT HO1 1 O1 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 xxCONECT 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 ASX 13 CONECT N 1 CA CONECT CA 4 N C CB HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB XD1 XD2 HG CONECT XD1 1 CG CONECT XD2 1 CG CONECT HA 1 CA CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG END HET ASX 13 HETNAM ASX ASP/ASN AMBIGUOUS FORMUL ASX C4 H5 N1 O1 X2 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 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 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 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' xxCONECT 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 xxCONECT H31 1 O31 xxCONECT 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 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 ATN 66 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C CA HC1 CONECT CB 4 CG CA 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 C1 O N1 CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 C1 CB N HA CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD HG11 HG12 CONECT CD 4 N1 CG1 HD1A HD2A CONECT N2 3 C2 CA2 CD3 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 3 CA2 O3 N3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 N2 CG2 HD31 HD32 CONECT N3 3 C3 CA3 HN3 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1 CONECT HC1 1 C1 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 HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1A 1 CD CONECT HD2A 1 CD 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 HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET ATN 66 HETSYN ATN APSTATIN HETNAM ATN N-[(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTANOYL]-L-PROLY HETNAM 2 ATN L-L-PROLYL-L-ALANINAMIDE FORMUL ATN C23 H33 N5 O5 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 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 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 AUA 108 CONECT S1 2 C2 C99 CONECT C2 4 S1 C5 H21 H22 CONECT C5 4 C2 C8 H51 H52 CONECT C8 4 C5 N10 C37 H8 CONECT N10 3 C8 C12 H10 CONECT C12 3 N10 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N16 C24 H14 CONECT N16 3 C14 C18 H16 CONECT C18 3 N16 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT C24 4 C14 C27 H241 H242 CONECT C27 4 C24 C29 C33 H27 CONECT C29 4 C27 H291 H292 H293 CONECT C33 4 C27 H331 H332 H333 CONECT C37 3 C8 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C41 H39 CONECT C41 4 N39 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 N61 CONECT O60 1 C59 CONECT N61 3 C59 C63 H61 CONECT C63 4 N61 C65 C75 H63 CONECT C65 4 C63 C67 C71 H65 CONECT C67 4 C65 H671 H672 H673 CONECT C71 4 C65 H711 H712 H713 CONECT C75 3 C63 O76 N77 CONECT O76 1 C75 CONECT N77 3 C75 C79 H77 CONECT C79 4 N77 C82 H791 H792 CONECT C82 4 C79 C85 H821 H822 CONECT C85 4 C82 C88 H851 H852 CONECT C88 4 C85 H881 H882 H883 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 C99 4 S1 H991 H992 H993 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 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 H39 1 N39 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 H61 1 N61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H77 1 N77 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 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 H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 END HET AUA 108 HETNAM AUA (1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4-METHYL HETNAM 2 AUA -PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]-1-HYDRO HETNAM 3 AUA XY-4-METHYL-PENTYL}-4-OXO-CYCLOPENTANECARBOXYLIC ACID ( HETNAM 4 AUA (S)-1-BUTYLCARBAMOYL-2-METHYL-PROPYL)-AMIDE FORMUL AUA C34 H61 N5 O7 S1 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 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 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 HN12 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT C3 3 CA3 O3 O1 CONECT N3 3 CA3 C1 C2 CONECT O3 1 C3 CONECT O1 2 C3 HO1 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 HN12 1 N1 CONECT HO1 1 O1 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 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 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 xxCONECT 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 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 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 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 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 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 N8 C10 H9 CONECT N8 3 C9 C12 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT C14 3 N8 O14 C15 CONECT O14 1 C14 CONECT C15 4 C14 N9 C16 H15 CONECT N9 3 C15 C23 HN9 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 C23 3 N9 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 C24 CONECT C24 4 O24 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 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 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 H15 1 C15 CONECT HN9 1 N9 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 H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 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 45 CONECT C7 4 C18 H71 H72 H73 CONECT S8 2 C25 C26 CONECT O9 1 C20 CONECT O10 1 C21 CONECT O11 2 N14 C23 CONECT N12 3 S17 C18 C20 CONECT N13 3 C19 C21 H13 CONECT N14 2 O11 C22 CONECT N15 2 C24 C26 CONECT N16 3 C26 H161 H162 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 N12 C19 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 H271 H272 H273 CONECT C28 4 C23 H281 H282 H283 CONECT C29 3 C23 O30 O31 CONECT O30 2 C29 H30 CONECT O31 1 C29 CONECT O32 1 S17 CONECT O33 1 S17 CONECT O34 2 S17 H34 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H13 1 N13 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 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 xxCONECT H30 1 O30 CONECT H34 1 O34 END HET AZR 45 HETNAM AZR AZTREONAM FORMUL AZR C13 H17 N5 O8 S2 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 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 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 179 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 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 END HET B12 179 HETNAM B12 COBALAMIN FORMUL B12 C62 H88 Co1 N13 O14 P1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 4 C5 O2 N3 H1 CONECT O2 2 C1 HO2 CONECT N3 2 C1 O4 CONECT O4 1 N3 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 H1 1 C1 CONECT HO2 1 O2 END HET B3N 47 HETNAM B3N 4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYETHYL)BENZAMIDE-N-H HETNAM 2 B3N YDROXY-7-(4-DIMETHYLA MINOBENZOYL)AMINOHEPTANAMIDE 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 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 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 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 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 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 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 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 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 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 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 xxCONECT H2OF 1 OX8 END HET BA1 66 HETNAM BA1 BALANOL FORMUL BA1 C28 H26 N2 O10 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 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 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 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 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 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 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 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 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 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 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 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 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 40 CONECT C1 3 O1 C2 H1 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 H1 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 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 END HET BCC 40 HETNAM BCC 6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-INDOLIZINE-3-CARBALDEH HETNAM 2 BCC YDE FORMUL BCC C16 H20 N2 O2 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 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 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 2+ 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 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 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 xxCONECT 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 BCX 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 SG HB2 HB3 CONECT SG 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 SG CONECT HXT 1 OXT END HET BCX 17 HETNAM BCX BETA-3-CYSTEINE 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 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 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 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 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 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 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-GALACTOPYRANURONIC ACID FORMUL BDP C6 H10 O7 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT H12 1 O12 xxCONECT H22 1 O22 xxCONECT H32 1 O32 xxCONECT H42 1 O42 xxCONECT H52 1 O52 xxCONECT 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 HETNAM BHD BETA-HYDROXYASPARTIC ACID FORMUL BHD C4 H7 N1 O5 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 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 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT HOB3 1 O3B xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 C1 3 C2 C8 S11 CONECT C2 3 C1 C9 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT C7 3 C8 C10 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C2 C3 C10 CONECT C10 3 C6 C7 C9 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 HN4 CONECT C15 4 N14 C16 C18 H15 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT C18 3 C15 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 C25 H24 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 HN6 CONECT C27 3 N26 O28 C29 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 N34 N35 CONECT N34 3 C33 HN41 HN42 CONECT N35 2 C33 HN5 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 HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 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 H251 1 C25 CONECT H252 1 C25 CONECT HN6 1 N26 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 HN41 1 N34 CONECT HN42 1 N34 CONECT HN5 1 N35 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 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 C1 3 C2 C8 S11 CONECT C2 3 C1 C9 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT C7 3 C8 C10 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C2 C3 C10 CONECT C10 3 C6 C7 C9 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 HN4 CONECT C15 4 N14 C16 C18 H15 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT C18 3 C15 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 C25 H24 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 HN6 CONECT C27 3 N26 O28 C29 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 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 HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 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 H251 1 C25 CONECT H252 1 C25 CONECT HN6 1 N26 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 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 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 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 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 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 BMY 177 CONECT C1 4 N2 H1A H1B H1C CONECT N2 3 C1 C3 H2A CONECT C3 4 N2 C4 C6 H3 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 H6A H6B CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H8A H8B H8C CONECT C9 4 C7 H9A H9B H9C CONECT N10 3 C4 C11 H10 CONECT CL1 1 C19 CONECT CL2 1 C64 CONECT C11 4 N10 C12 C14 H11 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 CL1 C17 C21 CONECT C20 3 C18 C21 H20 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 H24 CONECT C25 4 N24 C26 C28 H25 CONECT C26 3 C25 O27 N32 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 N32 3 C26 C33 H32 CONECT C33 4 N32 C34 C36 H33 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 H37 CONECT C38 3 C36 C40 H38 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 C3B CONECT N43 3 C34 C44 H43 CONECT C44 4 N43 C45 C47 H44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 H51 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 H53 CONECT N54 3 C45 C55 H54 CONECT C55 4 N54 C56 C58 H55 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C62 3 C60 C64 H62 CONECT C63 3 C61 C65 H63 CONECT C64 3 CL2 C62 C65 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 H68 CONECT C69 4 N68 C70 C72 H69 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 H74 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 H76 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 H78 CONECT O79 2 C75 H79 CONECT O80 2 C70 HO08 CONECT C1' 4 O59 C2' O6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' O1' CONECT C5' 4 C4' O6' C2B H5' CONECT O6' 2 C1' C5' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT N8' 3 C3' H8'1 H8'2 CONECT O9' 2 C4' HO'9 CONECT O1' 2 C4' HO'1 CONECT C2B 4 C5' H2A1 H2A2 H2'3 CONECT C3B 4 O42 C4B O8' H3' CONECT C4B 4 C3B C5B O9B H4' CONECT C5B 4 C4B C6' O1A H5B CONECT C6' 4 C5B C7B O2A H6' CONECT C7B 4 C6' O8' C3A H7' CONECT O8' 2 C3B C7B CONECT O9B 2 C4B H9' CONECT O1A 2 C5B HOA1 CONECT O2A 2 C6' HOA2 CONECT C3A 4 C7B O4A H3A1 H3A2 CONECT O4A 2 C3A H4A CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H1C 1 C1 CONECT H2A 1 N2 CONECT H3 1 C3 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H8C 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H9C 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 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 H32 1 N32 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H68 1 N68 CONECT H69 1 C69 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H78 1 O78 CONECT H79 1 O79 xxCONECT HO08 1 O80 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5' 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 N8' CONECT H8'2 1 N8' CONECT HO'9 1 O9' CONECT HO'1 1 O1' CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H2'3 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5B 1 C5B CONECT H6' 1 C6' CONECT H7' 1 C7B CONECT H9' 1 O9B CONECT HOA1 1 O1A CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A 1 O4A END HET BMY 177 HETNAM BMY BALHIMYCIN FORMUL BMY C66 H75 Cl2 N9 O25 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 xxCONECT 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 xxCONECT 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 34 CONECT C17 4 C16 C12 H171 H172 CONECT C16 4 C17 C15 C2 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C17 C13 H121 H122 CONECT C2 4 C16 C1 C3 H2 CONECT C1 4 C2 C6 H11 H12 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 H171 1 C17 CONECT H172 1 C17 CONECT H16 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 H2 1 C2 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 H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET BNL 34 HETNAM BNL BIPHENYL FORMUL BNL C12 H22 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 15 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 HS1 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 HS1 1 S1 END HET BNS 15 HETNAM BNS HYDROSULFONYLBENZENE FORMUL BNS C6 H6 O2 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 27 CONECT CA 4 C C5 HA1 HA2 CONECT C 3 CA O H 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 H 1 C 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 END HET BP4 27 HETNAM BP4 BIPHENYL-4-YL-ACETALDEHYDE FORMUL BP4 C14 H12 O1 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 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 141 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 OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 2 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 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 HNB 1 NB 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 HND 1 ND 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 BPB 141 HETNAM BPB BACTERIOPHEOPHYTIN B FORMUL BPB C55 H76 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 49 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 2 C7 HN1 CONECT N2 2 C7 C8 CONECT C8 3 N2 C9 H8 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' 2 C7' C8' 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' END HET BPF 49 HETSYN BPF DB185; FURAMIDINE DERIVATIVE HETNAM BPF 2,5-BIS{[4-(N-ETHYLAMIDINO)]PHENYL}FURAN FORMUL BPF C22 H22 N4 O1 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 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 OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 2 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 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 HNB 1 NB 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 HND 1 ND 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 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 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 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 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 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 BR 1 END HET BR 1 HETNAM BR BROMIDE ION FORMUL BR Br1 1- 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 BUG 23 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 N2 CONECT O 1 C CONECT N2 3 C HN21 HN22 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 HN21 1 N2 CONECT HN22 1 N2 END HET BUG 23 HETNAM BUG TERT-LEUCYL AMINE FORMUL BUG C6 H14 N2 O1 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 C1A 46 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 C11 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C1 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 H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 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 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 1,4-BIS-{[N-(1-IMINO-1GUANIDINO-METHYL)]SULFANYLMETHYL} HETNAM 2 C1A -3,6-DIMETHYL-BENZENE 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 xxCONECT H34' 1 OYX CONECT H421 1 C6X CONECT H422 1 C6X xxCONECT 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 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 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 C1M 19 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H13 CONECT C4 3 C3 C5 H14 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H15 CONECT C7 3 C2 C6 H16 CONECT N8 3 C5 C9 N12 CONECT C9 3 N8 N10 H17 CONECT N10 2 C9 N11 CONECT N11 3 N10 N12 H11 CONECT N12 3 N8 N11 H12 CONECT H13 1 C3 CONECT H14 1 C4 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C9 CONECT H11 1 N11 CONECT H12 1 N12 END HET C1M 19 HETSYN C1M INHIBITOR OF THROMBIN HETNAM C1M 1-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-TETRAZOLE FORMUL C1M C7 H7 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 74 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 3 C19 C17 H18 CONECT C17 3 C18 S33 H17 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 END HET C1P 74 HETSYN C1P MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1-PH HETSYN 2 C1P ENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-AMIDE HETNAM C1P N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-PHENYL HETNAM 2 C1P ETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-LEUCINAMIDE FORMUL C1P C28 H37 N3 O5 S1 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 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 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 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 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 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 O1 O CONECT O1 1 C CONECT O 1 C CONECT N 4 CA HN1 HN2 HN3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET C2N 13 HETSYN C2N 3-CHLOROALANINATE HETNAM C2N B-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 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 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 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 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 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' 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 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 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 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 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 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 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 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 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 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 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 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 112 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 3 CAC OC CNV CONECT OC 1 CC 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 END HET C60 112 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 H61 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 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 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 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 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 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 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 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 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 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 2 C3 HO3 CONECT O4 1 CA2 CONECT OXT 1 C3 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 HO3 1 O3 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 CA 1 END HET CA 1 HETNAM CA CALCIUM ION FORMUL CA Ca1 2+ 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 A CID 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 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 18 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C4' N4 H4 CONECT C4' 3 C4 O1' O2' CONECT N4 3 C4 HN41 HN42 CONECT O1 1 C1 CONECT O1' 1 C4' CONECT O2' 2 C4' 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 HN41 1 N4 CONECT HN42 1 N4 xxCONECT HO2 1 O2' END HET CAB 18 HETNAM CAB 4-CARBOXY-4-AMINOBUTANAL FORMUL CAB C5 H9 N1 O3 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 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 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 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 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' xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT H33 1 O33 xxCONECT 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 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 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 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 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 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 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 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 CCG 158 CONECT OCD 2 CBX CCC CONECT CBC 4 CBA HBC1 HBC2 HBC3 CONECT CAN 4 CAM OAS CAO HAN CONECT CCV 4 SDF HCV1 HCV2 HCV3 CONECT SDF 2 CCV SDE CONECT SDE 2 SDF SDD CONECT SDD 2 SDE CCU CONECT CCU 4 SDD CCT HCU1 HCU2 CONECT CCT 3 CCU CCS HCT CONECT CCS 3 CCT CCR CCN CONECT CCR 3 CCS CCQ CCG CONECT CCQ 3 CCR NDC CCP CONECT NDC 3 CCQ CCW HNDC CONECT CCW 3 NDC ODA ODB CONECT ODA 1 CCW CONECT ODB 2 CCW CCX CONECT CCX 4 ODB HCX1 HCX2 HCX3 CONECT CCP 3 CCQ OCZ CCO CONECT OCZ 1 CCP CONECT CCO 4 CCP CCN HCO1 HCO2 CONECT CCN 4 CCS CCO OCY CCM CONECT OCY 2 CCN HOCY CONECT CCM 2 CCN CCL CONECT CCL 2 CCM CCK CONECT CCK 3 CCL CCJ HCK CONECT CCJ 3 CCK CCI HCJ CONECT CCI 2 CCJ CCH CONECT CCH 2 CCI CCG CONECT CCG 4 CCR CCH OAG HCG CONECT OAG 2 CCG CAA CONECT CAA 4 OAG CAB OAK HAA CONECT CAB 4 CAA CAC OAH HAB CONECT CAC 4 CAB OAI CAD HAC CONECT OAI 2 CAC HOAI CONECT OAH 2 CAB CBV CONECT CBV 4 OAH CBW OCF HBV CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 OCD CBW CBY HBX CONECT CCC 4 OCD HCC1 HCC2 HCC3 CONECT OCF 2 CBV CBZ CONECT CBZ 4 OCF CBY HBZ1 HBZ2 CONECT CBY 4 CBX CBZ NCE HBY CONECT NCE 3 CBY CCA HNCE CONECT CCA 4 NCE CCB HCA1 HCA2 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT OAK 2 CAA CAE CONECT CAE 4 OAK CAF CAD HAE CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT CAD 4 CAC CAE NAJ HAD CONECT NAJ 3 CAD OAR HNAJ CONECT OAR 2 NAJ CAL CONECT CAL 4 OAR CAM OAT HAL CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT OAS 2 CAN HOAS CONECT OAT 2 CAL CAP CONECT CAP 4 OAT CAQ CAO HAP CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT CAO 4 CAN CAP SAU HAO CONECT SAU 2 CAO CBB CONECT CBB 3 SAU OBH CAZ CONECT OBH 1 CBB CONECT CAZ 3 CBB CBA CAY CONECT CBA 3 CBC CAZ CAV CONECT CAV 3 CBA IBI CAW CONECT IBI 1 CAV CONECT CAY 3 CAZ OBG CAX CONECT OBG 2 CAY CBE CONECT CBE 4 OBG HBE1 HBE2 HBE3 CONECT CAX 3 CAY OBF CAW CONECT OBF 2 CAX CBD CONECT CBD 4 OBF HBD1 HBD2 HBD3 CONECT CAW 3 CAV CAX OBQ CONECT OBQ 2 CAW CBJ CONECT CBJ 4 OBQ OBU CBK HBJ CONECT OBU 2 CBJ CBN CONECT CBN 4 OBU CBO CBM HBN CONECT CBO 4 CBN HBO1 HBO2 HBO3 CONECT CBM 4 CBN OBT CBL HBM CONECT OBT 2 CBM HOBT CONECT CBL 4 CBM OBS CBK HBL CONECT OBS 2 CBL CBP CONECT CBP 4 OBS HBP1 HBP2 HBP3 CONECT CBK 4 CBJ CBL OBR HBK CONECT OBR 2 CBK HOBR CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HAN 1 CAN CONECT HCV1 1 CCV CONECT HCV2 1 CCV CONECT HCV3 1 CCV CONECT HCU1 1 CCU CONECT HCU2 1 CCU CONECT HCT 1 CCT CONECT HNDC 1 NDC CONECT HCX1 1 CCX CONECT HCX2 1 CCX CONECT HCX3 1 CCX CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HOCY 1 OCY CONECT HCK 1 CCK CONECT HCJ 1 CCJ CONECT HCG 1 CCG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HOAI 1 OAI CONECT HBV 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX 1 CBX CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCC3 1 CCC CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBY 1 CBY CONECT HNCE 1 NCE CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAD 1 CAD CONECT HNAJ 1 NAJ CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HOAS 1 OAS CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAO 1 CAO CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBJ 1 CBJ CONECT HBN 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBO3 1 CBO CONECT HBM 1 CBM CONECT HOBT 1 OBT CONECT HBL 1 CBL CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBK 1 CBK CONECT HOBR 1 OBR END HET CCG 158 HETSYN CCG S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5 HETSYN 2 CCG -(ETHYLAMINO)-4-METHOXYTETRAHYDRO-2H-PYRAN-2-YL]OXY}-4- HETSYN 3 CCG HYDROXY-6-{[(2S,9R,13R)-9-HYDROXY-12-[(METHOXYCARBONYL) HETSYN 4 CCG AMINO]-13-[2-(METHYLTRISULFANYL)ETHYL]-11-OXOBICYCLO[7. HETSYN 5 CCG 3.1]TRIDEC-1(12)-ENE-3,7-DIYN-2-YL]OXY}-2-METHYLTETRAHY HETSYN 6 CCG DRO-2H-PYRAN-3-YL]AMINO}OXY)-4-HYDROXY-2-METHYLTETRAHYD HETSYN 7 CCG RO-2H-PYRAN-3-YL] 4-{[(2S,3R,4R,5S,6S)-3,5-DIHYDROXY-4- HETSYN 8 CCG METHOXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-3-IODO-5, HETSYN 9 CCG 6-DIMETHOXY-2-METHYLBENZENECARBOTHIOATE' HETNAM CCG CALICHEAMICIN GAMMA-1 FORMUL CCG C55 H74 I1 N3 O21 S4 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 xxCONECT 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 xxCONECT 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-I FORMUL CCI C38 H61 I1 N2 O17 S1 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 C51 3 C52 C56 C44 CONECT C52 3 C51 C53 H521 CONECT C53 3 C52 C54 H531 CONECT C55 3 C56 C54 H551 CONECT C56 3 C51 C55 H561 CONECT C54 3 C53 C55 C57 CONECT C57 3 C54 N58 N59 CONECT N58 3 C57 H581 H582 CONECT N59 2 C57 H591 CONECT C44 4 C51 C41 H441 H442 CONECT C41 4 C44 N40 C42 H411 CONECT N40 3 C41 C35 H401 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 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 N23 3 S20 C30 H231 CONECT S20 4 N23 O21 O22 C11 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 C30 4 N23 C31 C35 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H341 CONECT C35 3 N40 C30 O36 CONECT O36 1 C35 CONECT H521 1 C52 CONECT H531 1 C53 CONECT H551 1 C55 CONECT H561 1 C56 CONECT H581 1 N58 CONECT H582 1 N58 CONECT H591 1 N59 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H411 1 C41 CONECT H401 1 N40 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 H231 1 N23 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 H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 xxCONECT H341 1 O34 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 xxCONECT 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 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 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 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 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 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 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 CDF 40 HETNAM CDF CYTIDINE-5'-DIPHOSPHATE 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 xxCONECT 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 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 xxCONECT 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 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 2 PB HO2B CONECT O3B 1 PB 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 xxCONECT HO2B 1 O2B END HET CDP 40 HETNAM CDP CYTIDINE-5'-DIPHOSPHATE FORMUL CDP C9 H15 N3 O11 P2 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 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 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 CE 1 END HET CE 1 HETNAM CE CERIUM (III) ION FORMUL CE Ce1 3+ 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 (6S,7S)-3-[(ACETYLOXY)METHYL]-7-{[(2E)-2-(2-AMINO-1,3-T HETNAM 2 CE3 HIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}-8-OXO-5-TH HETNAM 3 CE3 IA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID FORMUL CE3 C16 H17 N5 O7 S2 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' xxCONECT 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 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 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' xxCONECT 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 xxCONECT 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 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 xxCONECT 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' xxCONECT 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' xxCONECT 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 CGA 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 CD HG1 HG2 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 H21 H22 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 HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 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 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 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 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 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 42 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 H3 CONECT O3 1 C3 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 H3 1 C3 END HET CH6 42 HETSYN CH6 CHROMOPHORE (MET-TYR-GLY) HETNAM CH6 [(4Z)-2-[1-AMINO-3-(METHYLSULFANYL)PROPYL]-4-(4-HYDROXY HETNAM 2 CH6 BENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALD HETNAM 3 CH6 EHYDE FORMUL CH6 C16 H19 N3 O3 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 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 xxCONECT 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 xxCONECT 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 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 N7 H7 CONECT C8 3 C7 O1 O2 CONECT N7 3 C7 HN71 HN72 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 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 HN71 1 N7 CONECT HN72 1 N7 CONECT HO2 1 O2 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 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 xxCONECT 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 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 CHY 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 C8 H71 H72 CONECT C8 4 C7 C9 N1 H8 CONECT C9 3 C8 O6 H9 CONECT C10 3 C11 N1 O1 CONECT C11 4 C10 C12 N2 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 C17 N2 O2 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 N3 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT C21 3 N3 N4 N5 CONECT C22 3 N6 N7 O3 CONECT C23 4 C24 C25 N7 H23 CONECT C24 3 C23 O4 O5 CONECT C25 4 C23 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 N1 3 C8 C10 HN1 CONECT N2 3 C11 C16 HN2 CONECT N3 3 C18 C21 HN3 CONECT N4 3 C21 HN41 HN42 CONECT N5 2 C20 C21 CONECT N6 3 C17 C22 HN6 CONECT N7 3 C22 C23 HN7 CONECT O1 1 C10 CONECT O2 1 C16 CONECT O3 1 C22 CONECT O4 2 C24 HO4 CONECT O5 1 C24 CONECT O6 1 C9 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 H8 1 C8 CONECT H9 1 C9 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 H17 1 C17 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 H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HO4 1 O4 END HET CHY 85 HETNAM CHY CHYMOSTATIN FORMUL CHY C31 H41 N7 O6 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 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 CL07 N08 CONECT CL07 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 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 xxCONECT 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 xxCONECT 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' xxCONECT HO2 1 O2' xxCONECT 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 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 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 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 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 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 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 S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 2 C3 HO3 CONECT OXT 1 C3 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 HO3 1 O3 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 xxCONECT 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 xxCONECT 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 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 62 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 4 C17 C21 C25 H118 CONECT C21 4 C18 C22 H21 H211 CONECT C22 4 C21 C23 H22 H221 CONECT C23 4 C22 C24 H23 H231 CONECT C24 4 C23 C25 C31 H224 CONECT C25 4 C18 C24 H251 H252 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 CL1 CONECT C28 4 C27 C29 H28 H281 CONECT C29 4 C28 C30 CL2 H29 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 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 H118 1 C18 CONECT H21 1 C21 CONECT H211 1 C21 CONECT H22 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H231 1 C23 CONECT H224 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 N32 CONECT H531 1 N53 CONECT H532 1 N53 END HET CMB 62 HETNAM CMB 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY HETNAM 2 CMB LIC ACID 3,5-DICHLORO-BENZYLAMIDE FORMUL CMB C25 H30 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 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 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 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 CNA 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 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D C4' C3D H4D CONECT C4' 4 C4D C1D H4'1 H4'2 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 C4' 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 H4'1 1 C4' CONECT H4'2 1 C4' 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 CNA 73 HETNAM CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL CNA C22 H29 N7 O13 P2 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT H40 1 O40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 xxCONECT 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 xxCONECT H17 1 O17 CONECT H19 1 N19 xxCONECT 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 xxCONECT HO5 1 O25 CONECT HN3 1 N30 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 52 CONECT C1 3 O1 C9A C2 CONECT O1 2 C1 HO1 CONECT C9A 3 C1 C4A C9 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H41 H42 CONECT C4A 3 C9A C4 C10 CONECT C10 4 C4A C5A H101 H102 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 H71 H72 H73 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 1 C9 CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 C1' CME CONECT CME 4 O1' H11 H12 H13 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 HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 CC7 CONECT H72 1 CC7 CONECT H73 1 CC7 CONECT HO8 1 O8 CONECT H1' 1 C1' CONECT H11 1 CME CONECT H12 1 CME CONECT H13 1 CME 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' END HET CPH 52 HETNAM CPH 1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO-PENTYL HETNAM 2 CPH )-3,10-DIHYDRO-2H-ANTHRACEN-9-ONE FORMUL CPH C21 H24 O7 RESIDUE CPI 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 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 C H6 CONECT C 3 C6 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 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 HO2 1 O2 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 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 H15 CONECT C16 4 C15 C17 H161 H162 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 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 N1 O1 CONECT C25 4 C26 N1 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT C28 4 N2 H281 H282 H283 CONECT C29 4 N2 H291 H292 H293 CONECT C30 4 C31 N2 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 S H321 H322 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 O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT S 4 C32 O1S O2S O3S 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 H15 1 C15 CONECT H161 1 C16 CONECT H162 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 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 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 H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 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 9 CONECT PT1 2 N1 N2 CONECT N1 4 PT1 H11 H12 H13 CONECT N2 4 PT1 H21 H22 H23 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 END HET CPT 9 HETSYN CPT CIS-DIAMMINE-PLATINUM(II) HETNAM CPT CIS-PLATINUM-(NH3)2 FORMUL CPT 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 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' HB11 HB12 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 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 HB11 1 CB1 CONECT HB12 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 HXT 1 OXT END HET CPV 48 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 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 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 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 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 32 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA1 HB1 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 HC3 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 HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HC3 1 C3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET CR2 32 HETSYN CR2 CHROMOPHORE (GLY-TYR-GLY) HETNAM CR2 [2-(METHYLENEAMINE)-4-(4-HYDROXY-BENZYLIDINE) -5-OXO-4, HETNAM 2 CR2 5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE FORMUL CR2 C13 H13 N3 O3 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 O19 OXT CONECT C17 4 N13 C H171 H172 CONECT O19 2 C H19 CONECT OXT 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 H19 1 O19 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 42 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 H3 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 H3 1 C3 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 END HET CRF 42 HETNAM CRF [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(1H-INDOL-3-YLMETHYLENE HETNAM 2 CRF )-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE FORMUL CRF C17 H18 N4 O3 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 O4 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 O4 2 C3 HO4 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 HO4 1 O4 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 xxCONECT 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 39 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 HC3 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 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 HC3 1 C3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET CRO 39 HETSYN CRO PEPTIDE DERIVED CHROMOPHORE HETNAM CRO [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-HYDROXY-BENZYLIDINE) HETNAM 2 CRO -5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE FORMUL CRO C15 H17 N3 O4 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 xxCONECT HO40 1 O40 CONECT HN1 1 N1 xxCONECT 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 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 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 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' xxCONECT 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 xxCONECT 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 xxCONECT 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 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 24 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 H2 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 H2 1 N CONECT HCA 1 CA CONECT HXT 1 OXT END HET CSI 24 HETNAM CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID FORMUL CSI C6 H12 N4 O2 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 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 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 CST 86 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 H71 H72 CONECT C8 4 C7 C9 N1 H8 CONECT C9 3 C8 O1 O9 CONECT C10 3 C11 N1 O2 CONECT C11 4 C10 C12 N2 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 C17 N2 O3 CONECT C17 4 C16 C18 N6 H17 CONECT C18 4 C17 C19 N3 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT C21 3 N3 N4 N5 CONECT C22 3 N6 N7 O4 CONECT C23 4 C24 C25 N7 H23 CONECT C24 3 C23 O5 O6 CONECT C25 4 C23 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 N1 3 C8 C10 HN1 CONECT N2 3 C11 C16 HN2 CONECT N3 2 C18 C21 CONECT N4 3 C21 HN41 HN42 CONECT N5 3 C20 C21 HN5 CONECT N6 3 C17 C22 HN6 CONECT N7 3 C22 C23 HN7 CONECT O1 1 C9 CONECT O2 1 C10 CONECT O3 1 C16 CONECT O4 1 C22 CONECT O5 1 C24 CONECT O6 2 C24 HO6 CONECT O9 2 C9 HO9 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 H8 1 C8 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 H17 1 C17 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 H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HO6 1 O6 CONECT HO9 1 O9 END HET CST 86 HETNAM CST [[PHENYLALANINE-CARBONYL-AMINO-2-(2-AMINO-1,4,5,6-TETRA HETNAM 2 CST HYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL-GLYCY HETNAM 3 CST L]PHENYLALANINE FORMUL CST C31 H41 N7 O7 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 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 HETNAM CT3 CELLOTRIOSE FORMUL CT3 C18 H32 O16 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 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 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 CLAD CONECT CLAD 1 CZ2 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 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 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 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 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 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 88 CONECT C1A 4 C2A O1X O1Y O5A 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 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 H1X 1 O1X 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 END HET CTT 88 HETNAM CTT CELLOTETRAOSE FORMUL CTT C24 H42 O22 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 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 25 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O H7 CONECT O 1 C CONECT C1 4 CA 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 H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H7 1 C 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 CUC 25 HETNAM CUC CYCLOHEXYLGLYCYL FORMUL CUC C8 H15 N1 O1 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 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 xxCONECT 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 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 CWR 20 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 4 CA3 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET CWR 20 HETSYN CWR (ALA-SER-GLY) CHROMOPHORE HETNAM CWR 3-(2-HYDROXYETHYL)-5-METHYL-2,3-DIHYDRO-4H-IMIDAZOL-4-O HETNAM 2 CWR NE FORMUL CWR C6 H10 N2 O2 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 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 xxCONECT 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 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 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 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' O3' C4' H6 CONECT O3' 2 C3' H7 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 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 HN6 1 N6 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 H7 1 O3' CONECT H5 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' xxCONECT H1A 1 O1A 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 xxCONECT 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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-PHOSHPHOTHREONINE 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 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 HETNAM D16 TOMUDEX FORMUL D16 C21 H22 N4 O6 S1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 HETNAM D6G 2-DEOXY-GLUCOSE-6-PHOSPHATE FORMUL D6G C6 H13 O8 P1 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 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 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 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 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 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 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 OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HOA2 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 HOA2 1 OA2 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 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 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 44 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 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 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 H7H1 H7H2 CONECT O2H 2 C2H HO2' CONECT O3H 2 C3H HO3' CONECT O4H 2 C4H HO4' CONECT O7H 2 C7H HO7 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 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 H7H1 1 C7H CONECT H7H2 1 C7H CONECT HO2' 1 O2H CONECT HO3' 1 O3H CONECT HO4' 1 O4H CONECT HO7 1 O7H END HET DAF 44 HETNAM DAF 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX- HETNAM 2 DAF 5-ENYL)AMINO)FRUCTOSE FORMUL DAF C13 H23 N1 O7 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 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 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 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 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 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 xxCONECT H12 1 O12 CONECT H13 1 N13 xxCONECT 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 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 DBL 156 CONECT C1 4 N2 HC1 HC2 HC3 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C6 HA CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 HC61 HC62 CONECT C7 4 C6 C8 C9 HC7 CONECT C8 4 C7 HA1 HB2 HD3 CONECT C9 4 C7 HB1 HD2 HE3 CONECT N10 3 C4 C11 HN01 CONECT CL1 1 C19 CONECT CL2 1 C64 CONECT C11 4 N10 C12 C14 HC11 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 HC41 CONECT O15 2 C14 HO51 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 HC71 CONECT C18 3 C16 C20 HC81 CONECT C19 3 CL1 C17 C21 CONECT C20 3 C18 C21 HC02 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 HN42 CONECT C25 4 N24 C26 C28 HC52 CONECT C26 3 C25 O27 N32 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 N32 3 C26 C33 HN23 CONECT C33 4 N32 C34 C36 HC33 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 HC73 CONECT C38 3 C36 C40 HC83 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 HO24 CONECT N43 3 C34 C44 HN34 CONECT C44 4 N43 C45 C47 HC44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 HC84 CONECT C49 3 C47 C51 HC94 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 HC15 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 HO35 CONECT N54 3 C45 C55 HN45 CONECT C55 4 N54 C56 C58 HC55 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 HC85 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 HC16 CONECT C62 3 C60 C64 HC26 CONECT C63 3 C61 C65 HC36 CONECT C64 3 CL2 C62 C65 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 HN86 CONECT C69 4 N68 C70 C72 HC96 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 HC47 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 HC67 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 HO87 CONECT O79 2 C75 HO97 CONECT O80 2 C70 HO08 CONECT C1' 4 O59 C2' O6' HC'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' O1' CONECT C5' 4 C4' O6' C2B HC'5 CONECT O6' 2 C1' C5' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT N8' 3 C3' H8'1 H8'2 CONECT O9' 2 C4' H9'O CONECT O1' 2 C4' HO'1 CONECT C2B 4 C5' H2A1 H2A2 H2'3 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HN2 1 N2 CONECT HA 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HA1 1 C8 CONECT HB2 1 C8 CONECT HD3 1 C8 CONECT HB1 1 C9 CONECT HD2 1 C9 CONECT HE3 1 C9 CONECT HN01 1 N10 CONECT HC11 1 C11 CONECT HC41 1 C14 CONECT HO51 1 O15 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HC02 1 C20 CONECT HN42 1 N24 CONECT HC52 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT HN23 1 N32 CONECT HC33 1 C33 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT HO24 1 O42 CONECT HN34 1 N43 CONECT HC44 1 C44 CONECT HC84 1 C48 CONECT HC94 1 C49 CONECT HC15 1 C51 CONECT HO35 1 O53 CONECT HN45 1 N54 CONECT HC55 1 C55 CONECT HC85 1 C58 CONECT HC16 1 C61 CONECT HC26 1 C62 CONECT HC36 1 C63 CONECT HN86 1 N68 CONECT HC96 1 C69 CONECT HC47 1 C74 CONECT HC67 1 C76 CONECT HO87 1 O78 CONECT HO97 1 O79 xxCONECT HO08 1 O80 CONECT HC'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'5 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 N8' CONECT H8'2 1 N8' CONECT H9'O 1 O9' CONECT HO'1 1 O1' CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H2'3 1 C2B END HET DBL 156 HETNAM DBL DEGLUCOBALHIMYCIN FORMUL DBL C60 H65 Cl2 N9 O20 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 xxCONECT 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 H1 H2 CONECT CA 3 N CB C CONECT CB 3 CA CG HB1 CONECT CG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HB1 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 (2E)-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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 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'-DIPHOSPATE FORMUL DDY C9 H15 N3 O9 P2 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 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' xxCONECT 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 DESFERAL 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 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 xxCONECT H2D 1 O2D xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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' 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 C3' CONECT HO3' 1 O3' 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 DGT 47 HETNAM DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DGT C10 H16 N5 O13 P3 RESIDUE DGX 119 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C1X 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 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 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 C22 CONECT C21 4 C20 O21 H211 H212 CONECT O21 2 C21 C23 CONECT C22 3 C20 C23 H22 CONECT C23 3 O21 C22 O23 CONECT O23 1 C23 CONECT C1X 4 O3 C2X O5X H1X CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HOX3 CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C4X C1Y CONECT C5X 4 C4X O5X C6X H5X CONECT O5X 2 C1X C5X CONECT C6X 4 C5X H6X1 H6X2 H6X3 CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y H2Y1 H2Y2 CONECT C3Y 4 C2Y O3Y C4Y H3Y CONECT O3Y 2 C3Y HOY3 CONECT C4Y 4 C3Y O4Y C5Y H4Y CONECT O4Y 2 C4Y C1Z CONECT C5Y 4 C4Y O5Y C6Y H5Y CONECT O5Y 2 C1Y C5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT C1Z 4 O4Y C2Z O5Z H1Z CONECT C2Z 4 C1Z C3Z H2Z1 H2Z2 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z HOZ3 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z HOZ4 CONECT C5Z 4 C4Z O5Z C6Z H5Z CONECT O5Z 2 C1Z C5Z CONECT C6Z 4 C5Z H6Z1 H6Z2 H6Z3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 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 H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 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 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 H22 1 C22 CONECT H1X 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X 1 C3X CONECT HOX3 1 O3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H6X3 1 C6X CONECT H1Y 1 C1Y CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H3Y 1 C3Y CONECT HOY3 1 O3Y CONECT H4Y 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H1Z 1 C1Z CONECT H2Z1 1 C2Z CONECT H2Z2 1 C2Z CONECT H3Z 1 C3Z CONECT HOZ3 1 O3Z CONECT H4Z 1 C4Z CONECT HOZ4 1 O4Z CONECT H5Z 1 C5Z CONECT H6Z1 1 C6Z CONECT H6Z2 1 C6Z CONECT H6Z3 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 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 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' xxCONECT 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 xxCONECT H2A 1 O2A CONECT HGB1 1 CGB CONECT HGB2 1 CGB CONECT HGB3 1 CGB CONECT HAB1 1 CAB CONECT HAB2 1 CAB xxCONECT H2B 1 O2B CONECT HGC1 1 CGC CONECT HGC2 1 CGC CONECT HGC3 1 CGC CONECT HAC1 1 CAC CONECT HAC2 1 CAC xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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-ALPHA-L-RIBO-HEXOPYRANOSIDE FORMUL DLG C12 H24 O5 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 DLQ 136 CONECT N1 3 C1 C44 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 H31 H32 H33A CONECT N2 3 C2 C4 HN2 CONECT C4 4 N2 C5 C9 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 C9 3 C4 O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C12 HN3 CONECT C10 3 O3 C13 N4 CONECT O3 1 C10 CONECT C11 3 O4 O5 C12 CONECT O4 2 C11 HO4 CONECT O5 1 C11 CONECT C12 4 N3 C11 C13 H12 CONECT C13 4 C10 C12 C14 H13 CONECT C14 4 C13 H141 H142 H143 CONECT N4 3 C10 C15 HN4 CONECT C15 4 N4 C16 C17 H15 CONECT C16 3 C15 O6 N5 CONECT O6 1 C16 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C23 H181 H182 H183 CONECT C19 4 C27 H191 H192 H193 CONECT C20 4 C29 H201 H202 H203 CONECT C21 4 O8 H211 H212 H213 CONECT C22 3 C23 O7 N6 CONECT C23 4 C18 C22 C24 H23 CONECT C24 4 C23 C25 N5 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C19 C26 C28 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C20 C28 C30 H29 CONECT C30 4 C29 C31 O8 H30 CONECT C31 4 C30 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 O7 1 C22 CONECT O8 2 C21 C30 CONECT N5 3 C16 C24 HN5 CONECT N6 2 C22 C38 CONECT C38 3 N6 C39 C40 CONECT C39 3 C38 O9 O11 CONECT O9 2 C39 HO9 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 O10 N7 CONECT O10 1 C42 CONECT O11 1 C39 CONECT N7 3 C42 C43 C46 CONECT C43 4 N7 C44 C45 H43 CONECT C44 3 N1 C43 O12 CONECT O12 1 C44 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 N7 H461 H462 H463 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 CONECT HN2 1 N2 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 HN3 1 N3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN4 1 N4 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 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 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 H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 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 HN5 1 N5 xxCONECT HO9 1 O9 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 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 DLQ 136 HETSYN DLQ (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S) HETSYN 2 DLQ -6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19- HETSYN 3 DLQ HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21 HETSYN 4 DLQ -HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID HETNAM DLQ DIHYDROMICROCYSTIN-LA FORMUL DLQ C46 H71 N7 O12 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 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 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 xxCONECT 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 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 H6 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 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 C31 H281 H282 CONECT C31 4 C28 C34 H311 H312 CONECT C34 4 C31 C37 H341 H342 CONECT C37 4 C34 C40 H371 H372 CONECT C40 4 C37 C43 H401 H402 CONECT C43 4 C40 H431 H432 H433 CONECT O49 2 C1 H49 CONECT O55 2 C2 H55 CONECT C57 4 C4 O61 H571 H572 CONECT O61 2 C57 H61 CONECT C5 4 C7 C10 O3 H5 CONECT C7 4 C5 C8 O4 H7 CONECT C8 4 C7 C9 O2 H8 CONECT C9 4 C8 O1 C11 H9 CONECT O1 2 C9 C10 CONECT C10 4 O7 C5 O1 H10 CONECT O2 2 C8 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C7 HO4 CONECT C11 4 C9 O6 H111 H112 CONECT O6 2 C11 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 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 H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H49 1 O49 CONECT H55 1 O55 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H61 1 O61 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 HO3 1 O3 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO6 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 C1 3 O1 N H1 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 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 H1 1 C1 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 HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE 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 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 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 HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 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 HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 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 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 DO2 21 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT OE1 1 CE CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 3 OE1 CD HE1 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 HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HXT 1 OXT END HET DO2 21 HETNAM DO2 2-AMINO-6-OXO-HEXANOIC ACID FORMUL DO2 C6 H11 N1 O3 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 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 71 CONECT N2 3 OS 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 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 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 N13 H121 H122 CONECT N13 3 OS C8 C12 CONECT N26 3 OS 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 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 OS C32 C36 CONECT CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 OS CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 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 H77 1 C7 CONECT H88 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 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 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 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 HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET DOS 71 HETNAM DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL DOS C23 H41 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 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 HETSYN DP4 TRANS-2-(DIMETHYLPHENYLSILANYL)-PIPERIDINE-1-OXIDE HETNAM DP4 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-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 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 DPI 196 CONECT C1 4 N2 HC1 HC2 HC3 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C6 HA CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT C6 4 C3 C7 HC61 HC62 CONECT C7 4 C6 C8 C9 HC7 CONECT C8 4 C7 HA1 HB2 HD3 CONECT C9 4 C7 HB1 HD2 HE3 CONECT CL1 1 C19 CONECT N10 3 C4 C11 HN01 CONECT C11 4 N10 C12 C14 HC11 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT C14 4 C11 O15 C16 HC41 CONECT O15 2 C14 HO51 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 HC71 CONECT C18 3 C16 C20 HC81 CONECT C19 3 CL1 C17 C21 CONECT C20 3 C18 C21 HC02 CONECT C21 3 C19 C20 O22 CONECT O22 2 C21 C40 CONECT N24 3 C12 C25 HN42 CONECT C25 4 N24 C26 C28 HC52 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN23 CONECT C33 4 N32 C34 C36 HC33 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT C36 3 C33 C37 C38 CONECT C37 3 C36 C39 HC73 CONECT C38 3 C36 C40 HC83 CONECT C39 3 C37 C41 O66 CONECT C40 3 O22 C38 C41 CONECT C41 3 C39 C40 O42 CONECT O42 2 C41 C2D CONECT N43 3 C34 C44 HN34 CONECT C44 4 N43 C45 C47 HC44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 HC84 CONECT C49 3 C47 C51 HC94 CONECT C50 3 C48 C52 C73 CONECT C51 3 C49 C52 HC15 CONECT C52 3 C50 C51 O53 CONECT O53 2 C52 HO35 CONECT N54 3 C45 C55 HN45 CONECT C55 4 N54 C56 C58 HC55 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT C58 4 C55 O59 C60 HC85 CONECT O59 2 C58 C1' CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 HC16 CONECT C62 3 C60 C64 HC26 CONECT C63 3 C61 C65 HC36 CONECT C64 3 C62 C65 HC46 CONECT C65 3 C63 C64 O66 CONECT O66 2 C39 C65 CONECT N68 3 C56 C69 HN86 CONECT C69 4 N68 C70 C72 HC96 CONECT C70 3 C69 O71 O80 CONECT O71 2 C70 HO17 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C74 3 C72 C77 HC47 CONECT C75 3 C73 C76 O79 CONECT C76 3 C75 C77 HC67 CONECT C77 3 C74 C76 O78 CONECT O78 2 C77 HO87 CONECT O79 2 C75 HO97 CONECT O80 1 C70 CONECT C1' 4 O59 C2' O6' HC'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' C7' N8' CONECT C4' 4 C3' C5' O9' HC'4 CONECT C5' 4 C4' O6' C1D HC'5 CONECT O6' 2 C1' C5' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT N8' 3 C3' H8'1 H8'2 CONECT O9' 2 C4' HO'9 CONECT C1D 4 C5' H1'1 H1'2 H1'3 CONECT C2D 4 O42 C3D O7' HC'2 CONECT C3D 4 C2D C4D O8' HC'3 CONECT C4D 4 C3D C5D O9D HCA4 CONECT C5D 4 C4D C6' O1A HCA5 CONECT C6' 4 C5D O7' C2A HC'6 CONECT O7' 2 C2D C6' CONECT O8' 2 C3D C4A CONECT O9D 2 C4D HOA9 CONECT O1A 2 C5D HOA1 CONECT C4A 4 O8' C5A O9A HCAA CONECT C5A 4 C4A C6A O1B HCAB CONECT C6A 4 C5A C7A O2B HCA6 CONECT C7A 4 C6A C8A O3B HCA7 CONECT C8A 4 C7A O9A C4B HCA8 CONECT O9A 2 C4A C8A CONECT O1B 2 C5A HOB1 CONECT O2B 2 C6A HOB2 CONECT O3B 2 C7A HOB3 CONECT C4B 4 C8A H4B1 H4B2 H4B3 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C2A 4 C6' O3A H2A1 H2A2 CONECT O3A 2 C2A HOA3 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HN2 1 N2 CONECT HA 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HA1 1 C8 CONECT HB2 1 C8 CONECT HD3 1 C8 CONECT HB1 1 C9 CONECT HD2 1 C9 CONECT HE3 1 C9 CONECT HN01 1 N10 CONECT HC11 1 C11 CONECT HC41 1 C14 CONECT HO51 1 O15 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HC02 1 C20 CONECT HN42 1 N24 CONECT HC52 1 C25 CONECT HN23 1 N32 CONECT HC33 1 C33 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT HN34 1 N43 CONECT HC44 1 C44 CONECT HC84 1 C48 CONECT HC94 1 C49 CONECT HC15 1 C51 CONECT HO35 1 O53 CONECT HN45 1 N54 CONECT HC55 1 C55 CONECT HC85 1 C58 CONECT HC16 1 C61 CONECT HC26 1 C62 CONECT HC36 1 C63 CONECT HC46 1 C64 CONECT HN86 1 N68 CONECT HC96 1 C69 xxCONECT HO17 1 O71 CONECT HC47 1 C74 CONECT HC67 1 C76 CONECT HO87 1 O78 CONECT HO97 1 O79 CONECT HC'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'4 1 C4' CONECT HC'5 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 N8' CONECT H8'2 1 N8' CONECT HO'9 1 O9' CONECT H1'1 1 C1D CONECT H1'2 1 C1D CONECT H1'3 1 C1D CONECT HC'2 1 C2D CONECT HC'3 1 C3D CONECT HCA4 1 C4D CONECT HCA5 1 C5D CONECT HC'6 1 C6' CONECT HOA9 1 O9D CONECT HOA1 1 O1A CONECT HCAA 1 C4A CONECT HCAB 1 C5A CONECT HCA6 1 C6A CONECT HCA7 1 C7A CONECT HCA8 1 C8A CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HOA3 1 O3A END HET DPI 196 HETNAM DPI DECAPLANIN FORMUL DPI C72 H86 Cl1 N9 O28 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 4 C3A NA CHB H4A 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 2 C1A C4A 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 4 C3B NB H4B1 H4B2 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 2 C1B C4B CONECT O1B 1 C6B CONECT O2B 2 C6B HOB2 CONECT O3B 1 C9B CONECT O4B 2 C9B HOB4 CONECT H4A 1 C4A 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 xxCONECT HOA2 1 O2A xxCONECT HOA4 1 O4A CONECT H4B1 1 C4B CONECT H4B2 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 xxCONECT HOB2 1 O2B xxCONECT HOB4 1 O4B END HET DPM 54 HETSYN DPM DIPYRROMETHANE COFACTOR HETNAM DPM 3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-Y HETNAM 2 DPM LMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPI HETNAM 3 DPM ONIC 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 DIAMMINOPROPANOIC ACID FORMUL DPP C3 H8 N2 O2 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 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 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 ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA-D HETNAM 2 DQR -GLUCOPYRANOSIDE FORMUL DQR C18 H32 O16 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 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 73 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 4 NAX CAB OAD HBF CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 2 CBF HAD 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 HBF 1 CBF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD 1 OAD END HET DR3 73 HETSYN DR3 H TYPE I TRISACCHARIDE HETNAM DR3 6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2)-BETA-D-GULOPYRANO HETNAM 2 DR3 SYL-(1->3)-2-DEOXY-2-[(1-HYDROXYETHYL)AMINO]-ALPHA-L-TA HETNAM 3 DR3 LOPYRANOSE FORMUL DR3 C20 H37 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 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 xxCONECT 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 xxCONECT 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 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 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 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 71 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 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 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 N13 H121 H122 CONECT N13 3 RU C8 C12 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 4 N26 C30 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B 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 CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 RU CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 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 H77 1 C7 CONECT H88 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 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 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 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 HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET DRU 71 HETNAM DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL DRU C23 H41 N6 Ru1 2+ 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 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 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 xxCONECT 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 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 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 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 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 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 35 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT N3 3 C9 C4 HN3 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT O8 1 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 N3 O8 C10 CONECT C10 4 C9 H101 H102 H103 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 N3 C3 C5 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 H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN3 1 N3 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 H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DT6 35 HETNAM DT6 2,4-BIS(ACETYLAMINO)-1,5-ANHYDRO-2,4-DIDEOXY-D-GLUCITOL FORMUL DT6 C10 H18 N2 O5 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 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 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 H11A H12 H13 CONECT C5 4 N10 H51 H52 H53 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 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 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 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 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 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 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 xxCONECT 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 DVV 153 CONECT O71 2 C70 H71 CONECT C70 3 O71 O80 C69 CONECT O80 1 C70 CONECT C69 4 C70 N68 C72 H69 CONECT N68 3 C69 C56 H68 CONECT C56 3 N68 O57 C55 CONECT O57 1 C56 CONECT C55 4 C56 N54 C58 H55 CONECT N54 3 C55 C45 H54 CONECT C45 3 N54 O46 C44 CONECT O46 1 C45 CONECT C44 4 C45 N43 C47 H44 CONECT N43 3 C44 C34 H43 CONECT C34 3 N43 O35 C33 CONECT O35 1 C34 CONECT C33 4 C34 N32 C36 H33 CONECT N32 3 C33 C26 H32 CONECT C26 3 N32 O27 C25 CONECT O27 1 C26 CONECT C25 4 C26 N24 C28 H25 CONECT N24 3 C25 C12 H24 CONECT C12 3 N24 O13 C11 CONECT O13 1 C12 CONECT C11 4 C12 N10 C14 H11 CONECT N10 3 C11 C4 H10 CONECT C4 3 N10 O5 C3 CONECT O5 1 C4 CONECT C3 4 C4 N2 C6 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H11A H12 H13 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 3 C14 C18 C17 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 O22 C19 CONECT O22 2 C21 C40 CONECT C40 3 O22 C38 C41 CONECT C38 3 C40 C36 H38 CONECT C36 3 C33 C38 C37 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 O66 C41 CONECT O66 2 C39 C65 CONECT C65 3 O66 C63 C64 CONECT C63 3 C65 C61 H63 CONECT C61 3 C63 C60 H61 CONECT C60 3 C61 C62 C58 CONECT C62 3 C60 C64 H62 CONECT C64 3 C65 C62 CL6 CONECT CL6 1 C64 CONECT C58 4 C55 C60 O59 H58 CONECT O59 2 C58 H59 CONECT C41 3 C40 C39 O42 CONECT O42 2 C41 C1' CONECT C1' 4 O42 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' H4 CONECT C19 3 C21 CL2 C17 CONECT CL2 1 C19 CONECT C17 3 C16 C19 H17 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C47 3 C44 C49 C48 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C52 H51 CONECT C52 3 C51 O53 C50 CONECT O53 2 C52 H53 CONECT C50 3 C52 C48 C73 CONECT C48 3 C47 C50 H48 CONECT C73 3 C50 C75 C72 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 H79 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 H78 CONECT C74 3 C77 C72 H74 CONECT C72 3 C69 C73 C74 CONECT H71 1 O71 CONECT H69 1 C69 CONECT H68 1 N68 CONECT H55 1 C55 CONECT H54 1 N54 CONECT H44 1 C44 CONECT H43 1 N43 CONECT H33 1 C33 CONECT H32 1 N32 CONECT H25 1 C25 CONECT H24 1 N24 CONECT H11 1 C11 CONECT H10 1 N10 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H61A 1 C6 CONECT H62A 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 H14 1 C14 CONECT H15 1 O15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H63 1 C63 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H58 1 C58 CONECT H59 1 O59 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 H4 1 O2' CONECT H17 1 C17 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H48 1 C48 CONECT H79 1 O79 CONECT H76 1 C76 CONECT H78 1 O78 CONECT H74 1 C74 END HET DVV 153 HETNAM DVV DESVANCOSAMINYL VANCOMYCIN FORMUL DVV C59 H62 Cl2 N8 O22 RESIDUE DW2 52 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 3RU18 C12 C16 CONECT N21 3RU18 C6 C7 CONECT C6 4 N21 C5 H6 H61 CONECT C5 4 C6 C4 H5 H51 CONECT C4 3 C5 C3 H4 CONECT N19 4RU18 C23 C22 H19 CONECT C23 4 N19 C28 C24 H223 CONECT C28 4 C23 C27 C29 H228 CONECT C27 4 C28 C26 H27 H271 CONECT C26 4 C27 C25 O15 H226 CONECT C25 4 C26 C24 H25 H251 CONECT C24 4 C23 C25 H24 H241 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 H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H6 1 C6 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H51 1 C5 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H223 1 C23 CONECT H228 1 C28 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H226 1 C26 CONECT H25 1 C25 CONECT H251 1 C25 CONECT H24 1 C24 CONECT H241 1 C24 CONECT H15 1 O15 CONECT H20 1 N20 END HET DW2 52 HETNAM DW2 RU-PYRIDOCARBAZOLE-2 FORMUL DW2 C23 H21 N3 O4 Ru1 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 DX9 60 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 3 C2 HN22 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 3 N28 C26 H27 CONECT C26 3 C27 C30 O25 CONECT C30 3 C26 C29 H30 CONECT C29 3 N28 C30 H29 CONECT C31 4 N28 N32 C33 H31 CONECT N32 3 C31 HN31 HN32 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 HN22 1 N2 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 H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN31 1 N32 CONECT HN32 1 N32 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 END HET DX9 60 HETSYN DX9 DX9056A HETNAM DX9 (+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRODINYL)OXY]-3-(7-AMI HETNAM 2 DX9 DINO-2-NAPTHYL)PROPIONIC ACID FORMUL DX9 C26 H27 N4 O3 1+ 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,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACI HETNAM 2 DXC D 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 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 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 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 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 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)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-1-( HETNAM 2 DYG 2-OXOETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]PROPANOIC ACID FORMUL DYG C15 H15 N3 O6 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT HXT 1 O20 END HET E2P 54 HETNAM E2P PROSTAGLANDIN B2 FORMUL E2P C20 H30 O4 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 EAL 49 CONECT O1 1 C1 CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N1 3 C2 C4 H1 CONECT N2 3 C1 C5 C8 CONECT C1 3 O1 N2 C2 CONECT C2 4 N1 C1 C10 HA CONECT C3 3 O2 O3 C4 CONECT C4 4 N1 C3 C14 HB 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 C10 4 C2 H101 H102 H103 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 H4 1 O4 CONECT H1 1 N1 CONECT HA 1 C2 CONECT HB 1 C4 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 H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 EDC 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 3 C2 C4 C8 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 HN4 CONECT C7 3 N4 C8 H7 CONECT C8 3 N3 C7 H8 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 HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EDC 37 HETNAM EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL EDC C11 H15 N3 O7 P1 1+ 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 xxCONECT 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 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 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 xxCONECT H16 1 O16 CONECT H111 1 C11 CONECT H112 1 C11 xxCONECT 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 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 xxCONECT HO2E 1 O2E END HET EEB 78 HETNAM EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID FORMUL EEB C21 H33 N3 O19 P2 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 ENA 61 CONECT C8 3 N9 C5 N3 CONECT N9 3 C8 C1' C4 CONECT C5 3 C8 C6 N7 CONECT N3 2 C8 C2 CONECT C1' 4 N9 O2' C2' H1' CONECT C4 3 N9 N7 H4 CONECT C6 3 C5 N1 N6 CONECT N7 2 C5 C4 CONECT C2 3 N3 N1 H2 CONECT O2' 2 C1' C4' CONECT C2' 4 C1' C3' O4' H2' CONECT N1 3 C6 C2 C10 CONECT N6 2 C6 C9 CONECT C4' 4 O2' C3' C5' H4' CONECT C3' 4 C2' C4' O3' H3' CONECT O4' 2 C2' HO'4 CONECT C10 3 N1 C9 H10 CONECT C9 3 N6 C10 H9 CONECT C5' 4 C4' O5' H5' H5'' CONECT O3' 2 C3' HO'3 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O2 O1 O3 CONECT O2 2 P1 P2 CONECT O1 1 P1 CONECT O3 2 P1 HO3 CONECT P2 4 O2 O4 O5 O6 CONECT O4 2 P2 C6' CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT C6' 4 O4 C7' H6'1 H6'2 CONECT C7' 4 C6' O6' C8' H7' CONECT O6' 2 C7' C9' CONECT C8' 4 C7' C0' O7' H8' CONECT C9' 4 O6' C0' O7 H9' CONECT C0' 4 C8' C9' O8' H0' CONECT O7' 2 C8' HO'7 CONECT O8' 2 C0' HO'8 CONECT O7 2 C9' HO7 CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'4 1 O4' CONECT H10 1 C10 CONECT H9 1 C9 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO'3 1 O3' xxCONECT HO3 1 O3 xxCONECT HO6 1 O6 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H0' 1 C0' CONECT HO'7 1 O7' CONECT HO'8 1 O8' CONECT HO7 1 O7 END HET ENA 61 HETNAM ENA ETHENO-NAD FORMUL ENA C17 H23 N5 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 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 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 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 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 xxCONECT H47 1 O47 END HET ENX 92 HETNAM ENX ENACYLOXIN IIA FORMUL ENX C33 H45 Cl2 N1 O11 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 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 xxCONECT 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 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 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 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 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 H44 CONECT O4 1 C4 CONECT H11 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H44 1 C4 END HET EPO 13 HETNAM EPO 1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP FORMUL EPO C4 H6 O3 RESIDUE EPQ 30 CONECT NQ 3 CQA HNQ1 HNQ2 CONECT CQA 4 NQ CQB CC HQA CONECT CQB 4 CQA CG HQB1 HQB2 CONECT CC 4 CQA CMK OQ HC CONECT CMK 4 CC HMK1 HMK2 HMK3 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 2 CC HOQ CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HQA 1 CQA CONECT HQB1 1 CQB CONECT HQB2 1 CQB CONECT HC 1 CC CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 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 CONECT HOQ 1 OQ END HET EPQ 30 HETNAM EPQ (4S,5R)-4-AMINO-5-HYDROXY-N,N-DIMETHYLHEXANAMIDE FORMUL EPQ C8 H18 N2 O2 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 xxCONECT 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 EPX 103 CONECT O9 1 C4 CONECT N1 3 C1 C2 C8 CONECT C1 4 N1 C4 C5 H11 CONECT C2 3 N1 C3 O1 CONECT C3 4 C2 H31A H32A H33 CONECT O1 1 C2 CONECT C4 3 O9 C1 N2 CONECT C5 4 C1 C6 C7 H51 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 C9 H71 H72 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT N2 3 C4 C10 HN21 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT C12 4 C10 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT N3 3 C11 C16 HN31 CONECT C16 4 N3 C17 C18 H16 CONECT C17 3 C16 N5 O3 CONECT C18 3 C16 O4 C19 CONECT O4 1 C18 CONECT C19 4 C18 H191 H192 H193 CONECT N5 3 C17 C20 HN51 CONECT C26 4 C23 C20 H261 H262 CONECT C23 4 C26 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT C20 4 N5 C26 C21 H20 CONECT C21 4 C20 O6 C29 O8 CONECT O6 2 C21 HO61 CONECT C29 4 C21 N4 C28 C27 CONECT N4 3 C29 C32 HN41 CONECT C32 4 N4 C31 C22 H32 CONECT C31 3 C32 O5 H31 CONECT O5 1 C31 CONECT C22 4 C32 C30 O8 H22 CONECT C30 4 C22 H301 H302 H303 CONECT O8 2 C21 C22 CONECT C28 4 C29 H281 H282 H283 CONECT C27 4 C29 O7 H271 H272 CONECT O7 2 C27 HO71 CONECT O3 1 C17 CONECT H11 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 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 H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H10 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 H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN31 1 N3 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN51 1 N5 CONECT H261 1 C26 CONECT H262 1 C26 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 H20 1 C20 CONECT HO61 1 O6 CONECT HN41 1 N4 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO71 1 O7 END HET EPX 103 HETNAM EPX EPOXOMICIN FORMUL EPX C32 H57 N5 O9 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 xxCONECT 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 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 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 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 OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 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 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 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 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 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 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 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 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 ESTRADIOL 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 H51 H52 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 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 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 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C23 H261 H262 H263 CONECT O27 2 C19 HO27 CONECT O28 1 C18 CONECT C29 3 C12 O30 O38 CONECT O30 2 C29 C31 CONECT C31 4 O30 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 O38 1 C29 CONECT O39 1 C10 CONECT C40 4 C9 H401 H402 H403 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 H51 1 C5 CONECT H52 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HN11 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 HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 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 HO27 1 O27 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 H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 END HET ESY 86 HETNAM ESY BENZYL N-[(BENZYLOXY)CARBONYL]-D-ALANYL-N~6~-[(2S,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 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 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 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 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 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 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 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 21 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 H81 H82 CONECT C9 4 O3 H91 H92 H93 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 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 H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO4 1 O4 END HET EUG 21 HETNAM EUG 2-METHOXY-4-VINYL-PHENOL FORMUL EUG C9 H10 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 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 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 F 1 END HET F 1 HETNAM F FLUORIDE ION FORMUL F F1 1- 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 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 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 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 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 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 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 57 CONECT O4 2 C3 HO4 CONECT C3 3 O4 O1 C6 CONECT O1 1 C3 CONECT C6 4 C3 C9 H61 H62 CONECT C9 4 C6 C21 C12 H9 CONECT C21 4 C9 H211 H212 H213 CONECT C12 4 C9 C14 H121 H122 CONECT C14 4 C12 C7 C16 H14 CONECT C7 4 C14 H71 H72 H73 CONECT C16 4 C14 C18 H161 H162 CONECT C18 4 C16 C13 C20 H18 CONECT C13 4 C18 H131 H132 H133 CONECT C20 4 C18 C11 H201 H202 CONECT C11 4 C20 C10 H111 H112 CONECT C10 4 C11 C5 H101 H102 CONECT C5 4 C10 C2 H51 H52 CONECT C2 4 C5 O6 C1 H2 CONECT O6 2 C2 HO6 CONECT C1 4 C2 C4 C8 H1 CONECT C4 4 C1 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT C8 3 C1 O2 H8 CONECT O2 1 C8 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 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 H2 1 C2 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT H8 1 C8 END HET F24 57 HETNAM F24 (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIM HETNAM 2 F24 ETHYLTETRADECANOIC ACID FORMUL F24 C18 H34 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 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 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 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 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 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 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 F3G 60 CONECT O22 1 C21 CONECT C21 3 O22 O23 N1 CONECT O23 2 C21 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 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 3 C2 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C19 C15 H14 CONECT C19 3 C14 C31 O20 CONECT C31 4 C19 H311 H312 H313 CONECT O20 1 C19 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 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 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 HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H151 1 C15 CONECT H152 1 C15 xxCONECT H17 1 O17 END HET F3G 60 HETNAM F3G 3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-P HETNAM 2 F3G ROPIONYLAMINO]-4-OXO-PENTANOIC ACID FORMUL F3G C21 H29 N3 O7 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 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 xxCONECT 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 xxCONECT HXV 1 O2V CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H4G1 1 C4G CONECT H4G2 1 C4G xxCONECT 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 xxCONECT 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 xxCONECT HOB 1 ODB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C xxCONECT HO7 1 O7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C xxCONECT 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 xxCONECT HOD 1 OCD END HET F43 111 HETNAM F43 FACTOR 430 FORMUL F43 C42 H49 N6 Ni1 O13 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 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 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 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 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 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 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 xxCONECT H21 1 O21 xxCONECT 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 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 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 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 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 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 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 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 FBE 16 CONECT C 3 O C1 H 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 H 1 C 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 END HET FBE 16 HETNAM FBE 1-FORMYL-4-AMINO-2-BUTENE FORMUL FBE C5 H9 N1 O1 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 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 HETNAM FBP 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 xxCONECT H1D 1 O1D END HET FDE 67 HETNAM FDE FE(III) DEUTEROPORPHYRIN IX FORMUL FDE C30 H28 Fe1 N4 O4 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 xxCONECT 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 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 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 xxCONECT 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 FE2 1 END HET FE2 1 HETNAM FE2 FE (II) ION FORMUL FE2 Fe1 2+ 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 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 xxCONECT H2B 1 O2B CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC xxCONECT 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 xxCONECT 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 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 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 43 CONECT C1A 4 C2A O5A H1A1 H1A2 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 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 HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT H1A1 1 C1A CONECT H1A2 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 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 HO4B 1 O4B CONECT HO6B 1 O6B END HET FFC 43 HETNAM FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE FORMUL FFC C12 H21 F1 O9 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 FFO 55 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 C5A 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 C5A 3 N5 O5B H5A CONECT O5B 1 C5A 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 H5A 1 C5A END HET FFO 55 HETNAM FFO 5-FORMYL-6-HYDROFOLIC ACID FORMUL FFO C20 H21 N7 O7 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 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 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 O2 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 O2 2 C HO2 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 HO2 1 O2 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 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 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 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 33 CONECT O1B 2 C1 H1B CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT C6 4 O6 C5 C7 H6 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 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 H1B 1 O1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 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 FKD 33 HETSYN FKD 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTO-3-FLUORONONONIC ACID HETSYN 2 FKD ; 2,6-ANHYDRO-3-DEOXY-3-FLUORONONONIC ACID HETNAM FKD 2,6-ANHYDRO-3-DEOXY-3-FLUORO-L-ARABINO-D-GALACTO-NONONI HETNAM 2 FKD C ACID FORMUL FKD C9 H15 F1 O8 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 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 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 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 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 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 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 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 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 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 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' END HET FMC 32 HETNAM FMC FORMYCIN 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 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 xxCONECT 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 xxCONECT H2D 1 O2D END HET FMI 80 HETNAM FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER FORMUL FMI C34 H36 Fe1 N4 O5 2+ 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 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 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 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 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 xxCONECT 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 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 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 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 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 30 CONECT C 4 O CA1 HC1 HC2 CONECT O 2 C HO CONECT CA1 3 C CM HA1 CONECT CM 3 CA1 CH HM CONECT CH 3 CM OH CA CONECT OH 1 CH 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 HC1 1 C CONECT HC2 1 C CONECT HO 1 O 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 END HET FOG 30 HETNAM FOG PHENYLALANINOYL-[1-HYDROXY]-2-PROPYLENE FORMUL FOG C12 H15 N1 O2 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 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 5-FORMYL-5,6,7,8-TETRAHYDROFOLATE HETNAM FON FOLINIC ACID FORMUL FON C20 H23 N7 O7 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 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 xxCONECT 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 15 CONECT O1 2 C1 HO1 CONECT C1 4 O1 N1 C4 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C3 3 N2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C1 C3 F1 H4 CONECT F1 1 C4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET FOU 15 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 H5 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 FPA 25 CONECT C1 4 F1 F2 C2 H1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 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 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT H1 1 C1 CONECT HN1 1 N1 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 END HET FPA 25 HETNAM FPA 1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE FORMUL FPA C10 H11 F2 N1 O1 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 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 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 FPR 21 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 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 H21 1 C2 CONECT H22 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 END HET FPR 21 HETNAM FPR PROPYLBENZENE FORMUL FPR C9 H12 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 FRN 171 CONECT N 4 CA HN1A HN2A HN3A CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C C1 HN1 CONECT C1 4 N1 C11 C21 H1 CONECT C11 3 C1 O3 N2 CONECT O3 1 C11 CONECT C21 4 C1 O12 C31 H21 CONECT O12 2 C21 C35 CONECT C31 4 C21 H311 H312 H313 CONECT N2 3 C11 C2 HN2 CONECT C2 4 N2 C12 C22 H4 CONECT C12 3 C2 O4 N3 CONECT O4 1 C12 CONECT C22 4 C2 CG H221 H222 CONECT CG 4 C22 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N3 3 C12 C3 HN3 CONECT C3 4 N3 C13 C23 H3 CONECT C13 3 C3 O5 N4 CONECT O5 1 C13 CONECT C23 4 C3 C32 H231 H232 CONECT C32 4 C23 CD H321 H322 CONECT CD 4 C32 CE HD1 HD2 CONECT CE 4 CD NZ HE1A HE2A CONECT NZ 3 CE C20 HNZ CONECT N4 3 C13 C4 HN4 CONECT C4 4 N4 C14 C24 H5 CONECT C14 3 C4 O6 N5 CONECT O6 1 C14 CONECT C24 4 C4 C33 H241 H242 CONECT C33 3 C24 C38 C40 CONECT C38 3 C33 CE1 H38 CONECT C40 3 C33 CE2 H40 CONECT CE1 3 C38 CZ H11 CONECT CE2 3 C40 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N5 3 C14 C5 C42 CONECT C5 4 N5 C15 C25 H12 CONECT C15 3 C5 O7 N6 CONECT O7 1 C15 CONECT C25 4 C5 C34 H251 H252 CONECT C34 4 C25 C42 H341 H342 CONECT C42 4 N5 C34 H421 H422 CONECT N6 3 C15 C6 HN6 CONECT C6 4 N6 C16 C26 H6 CONECT C16 3 C6 O8 N7 CONECT O8 1 C16 CONECT C26 4 C6 OG H261 H262 CONECT OG 2 C26 C37 CONECT N7 3 C16 C7 HN7 CONECT C7 4 N7 C17 C27 H7 CONECT C17 3 C7 O9 N8 CONECT O9 1 C17 CONECT C27 4 C7 C35 H271 H272 CONECT C35 3 O12 C27 OD1 CONECT OD1 1 C35 CONECT N8 3 C17 C8 HN8 CONECT C8 4 N8 C18 C28 H8 CONECT C18 3 C8 O10 N9 CONECT O10 1 C18 CONECT C28 4 C8 C36 H281 H282 CONECT C36 3 C28 C39 C41 CONECT C39 3 C36 NE1 H39 CONECT C41 3 C36 C43 CE3 CONECT NE1 3 C39 C43 HE1 CONECT C43 3 C41 NE1 CZ2 CONECT CE3 3 C41 CZ3 HE3 CONECT CZ2 3 C43 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT N9 3 C18 C9 HN9 CONECT C9 4 N9 C19 C29 H9 CONECT C19 3 C9 O11 N10 CONECT O11 1 C19 CONECT C29 4 C9 C37 H291 H292 CONECT C37 3 OG C29 OD2 CONECT OD2 1 C37 CONECT N10 3 C19 C10 H10 CONECT C10 4 N10 C30 C44 H2 CONECT C20 3 NZ O13 C44 CONECT O13 1 C20 CONECT C30 3 C10 O1 O2 CONECT O1 2 C30 HO1 CONECT O2 1 C30 CONECT C44 4 C10 C20 H441 H442 CONECT HN1A 1 N CONECT HN2A 1 N CONECT HN3A 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 HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN2 1 N2 CONECT H4 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 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 HN3 1 N3 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HNZ 1 NZ CONECT HN4 1 N4 CONECT H5 1 C4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H11 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H12 1 C5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN6 1 N6 CONECT H6 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN7 1 N7 CONECT H7 1 C7 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H39 1 C39 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HN9 1 N9 CONECT H9 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H10 1 N10 CONECT H2 1 C10 CONECT HO1 1 O1 CONECT H441 1 C44 CONECT H442 1 C44 END HET FRN 171 HETNAM FRN 24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2-YLMETHY HETNAM 2 FRN L)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20,23,27,30, HETNAM 3 FRN 33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA-7,13,16,19, HETNAM 4 FRN 22,31,34,36,40,46-DECAAZATETRACYCLO[16.16.10.2<6,29>.0< HETNAM 5 FRN 9,13>]HEXATETRACONTANE-37-CARBOXYLIC ACID FORMUL FRN C60 H80 N13 O18 1+ 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 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 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 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 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE HETNAM FSE 3,7,3',4'-TETRAHYDROXYFLAVONE FORMUL FSE C15 H10 O6 RESIDUE FSI 39 CONECT O1B 2 C1 H1B CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT C6 4 O6 C5 C7 H6 CONECT C5 4 C4 C6 N5 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 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 H1B 1 O1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 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 FSI 39 HETSYN FSI 3-FLUOROSIALIC ACID HETNAM FSI 5-(ACETYLAMINO)-2,6-ANHYDRO-3,5-DIDEOXY-3-FLUORONONONIC HETNAM 2 FSI ACID FORMUL FSI C11 H18 F1 N1 O8 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 ACENAPHTHENEQUINONE FORMUL FUR C8 H5 N3 O5 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 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 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 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 35 CONECT C1A 4 C2A O5A H1A1 H1A2 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 H5A1 H5A2 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 H5B1 H5B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO3A 1 O3A 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 FXP 35 HETNAM FXP 1,2,-DEOXY-2-FLUORO-4-O-BETA-D-XYLOPYRANOSYL-BETA-D-XYL HETNAM 2 FXP OPYRANOSE FORMUL FXP C10 H17 F1 O7 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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-2FLUORO-GLUCOSE FORMUL G2F C6 H11 F1 O5 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 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 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 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 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 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 HETNAM G39 5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1-CARBOXYLIC HETNAM 2 G39 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 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 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 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 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 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 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' 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 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 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 H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 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 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 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 D-GALACTOSE-4-SULFATE GROUP 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 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 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 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 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 S CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S 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 HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O9 END HET G6S 28 HETNAM G6S D-GALACTOSE-6-SULFATE FORMUL G6S C6 H12 O9 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 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 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 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 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 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-LYXO-HEXOPYRANOSE 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 xxCONECT 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 N14 O13 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C17 C16 H15 CONECT C17 3 C15 N25 O24 CONECT N25 3 C17 C28 C26 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 N31 O30 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C41 C33 H32 CONECT C41 3 C32 N43 O42 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C48 C45 H44 CONECT C48 4 C44 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 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 N47 O46 CONECT N47 3 C45 H471 H472 CONECT O46 1 C45 CONECT O42 1 C41 CONECT C33 4 C32 C34 H331 H332 CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT O24 1 C17 CONECT C16 4 C15 C18 H161 H162 CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT C18 4 C16 C23 C19 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 C34 3 C33 C39 C35 CONECT C39 3 C34 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 O40 C36 CONECT O40 2 C37 H40 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 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 H14 1 N14 CONECT H15 1 C15 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H43 1 N43 CONECT H44 1 C44 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 H52 1 N52 CONECT H55 1 N55 CONECT H541 1 N54 CONECT H542 1 N54 CONECT H471 1 N47 CONECT H472 1 N47 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 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 H39 1 C39 CONECT H38 1 C38 CONECT H40 1 O40 CONECT H36 1 C36 CONECT H35 1 C35 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 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 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 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 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 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 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 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 GCD 21 HETNAM GCD 4,5-DEHYDRO-D-GLUCURONIC ACID FORMUL GCD C6 H8 O7 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 GD 1 END HET GD 1 HETNAM GD GADOLINIUM ATOM FORMUL GD Gd1 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 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 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 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 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' xxCONECT 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 GEA 142 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N8 HC41 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 N8 HC71 HC72 CONECT N8 3 C4 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 H111 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 C16 CONECT N15 2 C11 C14 CONECT C16 3 C14 C17 N20 CONECT C17 3 C16 S18 H171 CONECT S18 2 C17 C19 CONECT C19 3 S18 N20 C21 CONECT N20 2 C16 C19 CONECT C21 3 C19 C22 N26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C86 CONECT C25 3 C24 N26 C27 CONECT N26 2 C21 C25 CONECT C27 3 C25 C28 N31 CONECT C28 3 C27 S29 H281 CONECT S29 2 C28 C30 CONECT C30 3 S29 N31 C32 CONECT N31 2 C27 C30 CONECT C32 3 C30 C33 N36 CONECT C33 3 C32 S34 H331 CONECT S34 2 C33 C35 CONECT C35 3 S34 N36 C37 CONECT N36 2 C32 C35 CONECT C37 4 C35 C38 N46 H371 CONECT C38 4 C37 O39 C40 H381 CONECT O39 2 C38 HO39 CONECT C40 3 C38 C41 C45 CONECT C41 3 C40 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C43 C45 H441 CONECT C45 3 C40 C44 H451 CONECT N46 3 C37 C47 H46 CONECT C47 3 N46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 N50 H491 H492 CONECT N50 3 C49 C51 H501 CONECT C51 3 N50 O52 C53 CONECT O52 1 C51 CONECT C53 3 C51 C54 N57 CONECT C54 3 C53 S55 C58 CONECT S55 2 C54 C56 CONECT C56 3 S55 N57 C61 CONECT N57 2 C53 C56 CONECT C58 4 C54 O59 H581 H582 CONECT O59 2 C58 C60 CONECT C60 4 O59 H601 H602 H603 CONECT C61 4 C56 C62 N65 H611 CONECT C62 4 C61 C63 C64 H621 CONECT C63 4 C62 H631 H632 H633 CONECT C64 4 C62 H641 H642 H643 CONECT N65 3 C61 C66 H651 CONECT C66 3 N65 O67 C68 CONECT O67 1 C66 CONECT C68 3 C66 C69 N72 CONECT C69 3 C68 S70 C73 CONECT S70 2 C69 C71 CONECT C71 3 S70 N72 C74 CONECT N72 2 C68 C71 CONECT C73 4 C69 H731 H732 H733 CONECT C74 4 C71 C75 N80 H741 CONECT C75 4 C74 C76 H751 H752 CONECT C76 3 C75 O77 N78 CONECT O77 1 C76 CONECT N78 3 C76 C79 H781 CONECT C79 4 N78 H791 H792 H793 CONECT N80 3 C74 C81 H801 CONECT C81 3 N80 O82 C83 CONECT O82 1 C81 CONECT C83 3 C81 C84 N87 CONECT C84 3 C83 S85 H841 CONECT S85 2 C84 C86 CONECT C86 3 C24 S85 N87 CONECT N87 2 C83 C86 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC41 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 H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H171 1 C17 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H281 1 C28 CONECT H331 1 C33 CONECT H371 1 C37 CONECT H381 1 C38 CONECT HO39 1 O39 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H46 1 N46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 N50 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H651 1 N65 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H741 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H781 1 N78 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H801 1 N80 CONECT H841 1 C84 END HET GEA 142 HETSYN GEA GE2270A HETNAM GEA GE2270A FORMUL GEA C56 H55 N15 O10 S6 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 HN1 HN2 CONECT CA 4 N CB CC HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB C HG1 HG2 CONECT CC 3 CA O1 O2 CONECT O1 1 CC CONECT O2 2 CC HO2 CONECT C 3 CG 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 HO2 1 O2 CONECT HXT 1 OXT END HET GGL 19 HETNAM GGL GAMMA-GLUTAMIC ACID FORMUL GGL C5 H9 N1 O4 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 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 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 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 HG1 1 OG1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET GHG 21 HETNAM GHG GAMMA-HYDROXY-GLUTAMINE 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 4-HYDROXYPHENYLGLYCINE FORMUL GHP C8 H9 N1 O3 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 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 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 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 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-BETA-L-ALLOPYRANOSE 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 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 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 16 CONECT N 1 CA CONECT CA 4 N C CB 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 XE1 XE2 HD CONECT XE1 1 CD CONECT XE2 1 CD 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 HD 1 CD END HET GLX 16 HETNAM GLX GLU/GLN AMBIGUOUS FORMUL GLX C5 H7 N1 O1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 GPS 62 HETNAM GPS (9S,10S)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN HETNAM 2 GPS ANTHRENE FORMUL GPS C24 H27 N3 O7 S1 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 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 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 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 HETSYN GSW GLUTATHIONE 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 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 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 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 H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GTB 52 HETNAM GTB S-(P-NITROBENZYL)GLUTATHIONE FORMUL GTB C17 H22 N4 O8 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 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 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 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 36 CONECT O50 1 S6 CONECT S6 4 O50 O51 O52 O6 CONECT O51 1 S6 CONECT O52 1 S6 CONECT O6 2 S6 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 C8 CONECT C8 4 O1 H81 H82 H83 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 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU3 36 HETNAM GU3 METHYL 3-O-METHYL-2,6-DI-O-SULFONATO-ALPHA-D-GLUCOPYRAN HETNAM 2 GU3 OSIDE FORMUL GU3 C8 H14 O12 S2 2- 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 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 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 BETA-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 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 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 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 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 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 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 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 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 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 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 H1L 35 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 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 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 H13 1 C13 END HET H1L 35 HETSYN H1L HALOXYFOP INHIBITOR HETNAM H1L (2S)-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 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 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 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 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 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 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 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 xxCONECT HP2 1 OP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 HOT1 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 HOT1 1 OXT END HET HCS 17 HETNAM HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID FORMUL HCS C4 H9 N1 O2 S1 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 xxCONECT H2D 1 O2D 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 HG 1 END HET HG 1 HETNAM HG MERCURY (II) ION FORMUL HG Hg1 2+ 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 18 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 H1 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 H1 1 C CONECT HD1 1 OD1 END HET HMB 18 HETNAM HMB 4-HYDROXY-4-METHOXYBUTANAL FORMUL HMB C5 H10 O3 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 xxCONECT H1A 1 O1A CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD xxCONECT 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 PHENYL BETA-HOMOALANINE 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 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 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 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 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 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 xxCONECT 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 xxCONECT H2D 1 O2D END HET HNI 75 HETNAM HNI PROTOPORPHYRIN IX CONTAINING NI(II) FORMUL HNI C34 H32 N4 Ni1 O4 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 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 HO 1 END HET HO 1 HETNAM HO HOLMIUM ATOM FORMUL HO Ho1 RESIDUE HO3 1 END HET HO3 1 HETNAM HO3 HOLMIUM (III) ATOM FORMUL HO3 Ho1 3+ 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 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 HOB 109 HETNAM HOB CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-BETA-D-GLYC HETNAM 2 HOB ERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE 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 CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLY HETNAM 2 HOL CERO-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 xxCONECT 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 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 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 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 OXT CA HC CONECT O 2 C HO CONECT OXT 2 C HXT 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 HC 1 C CONECT HO 1 O 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 HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET HPH 25 HETNAM HPH PHENYLALANINDIOL 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 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 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 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 xxCONECT 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 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 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 xxCONECT HOF3 1 OF3 END HET HRI 20 HETNAM HRI ALPHA-CHLOROISOCAPROIC ACID FORMUL HRI C6 H11 Cl1 O2 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 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 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 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 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 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 HT 56 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 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 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT HO44 1 O44 END HET HU2 97 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 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 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 78 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 C36 CONECT O34 1 C36 CONECT N35 3 C36 H351 H352 CONECT C36 3 C33 O34 N35 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 H351 1 N35 CONECT H352 1 N35 END HET HUD 78 HETNAM HUD TERT-BUTYL [(1S)-1-{[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CY HETNAM 2 HUD CLOPROPYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DI HETNAM 3 HUD METHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]CARBONYL}-2,2-DIMETH HETNAM 4 HUD YLPROPYL]CARBAMATE FORMUL HUD C26 H42 N4 O6 RESIDUE HUP 38 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 4 C7 C14 H81 H82 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 4 C8 C13 C15 H14 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 H81 1 C8 CONECT H82 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 H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HUP 38 HETNAM HUP HUPERAINE A FORMUL HUP C15 H20 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 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 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 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 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 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' xxCONECT HO2' 1 O2' END HET HXP 35 HETNAM HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID FORMUL HXP C16 H14 O5 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 HY3 17 CONECT C 3 O CA HC CONECT O 1 C CONECT N 3 CA CD H CONECT CA 4 C N CB HA CONECT CB 4 CA CG O1 HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD3 HD2 CONECT O1 2 CB HO1 CONECT HC 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD3 1 CD CONECT HD2 1 CD CONECT HO1 1 O1 END HET HY3 17 HETSYN HY3 (2S,3S)-3-HYDROXYPYRROLIDINE-2-CARBALDEHYDE HETNAM HY3 3-HYDROXYPROLINE FORMUL HY3 C5 H9 N1 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 IAS 16 HETSYN IAS ISOASPARTYL GROUP HETNAM IAS BETA-ASPARTYL RESIDUE (GAMMA-LINKED) 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 HETNAM IDS O2-SULFO-GLUCURONIC 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 25 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 H41 H42 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 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 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 H5 1 C5 CONECT HO3 1 O3 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET IDU 25 HETNAM IDU 1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID FORMUL IDU C6 H10 O8 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 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 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 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 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 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 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 xxCONECT 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 45 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 4 C05 HL51 HL52 HL53 CONECT CL6 4 C09 HL61 HL62 HL63 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 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL53 1 CL5 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL63 1 CL6 END HET IH5 45 HETSYN IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYLACE HETSYN 2 IH5 TIC ACID HETNAM IH5 [4-(4-HYDROXY-3-ISOPROPYLPHENOXY)-3,5-DIMETHYLPHENYL]AC HETNAM 2 IH5 ETIC ACID FORMUL IH5 C19 H22 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 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 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 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 IHN 111 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 4 C3 N5 C25 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 N8 C29 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 C30 H131 H132 CONECT N14 3 C12 C15 HN4 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 N17 C33 H16 CONECT N17 3 C16 C18 HN7 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 N20 C36 H19 CONECT N20 3 C19 C21 HN2 CONECT C21 3 N20 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C39 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C4 C26 H251 H252 CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT C29 4 C7 H291 H292 H293 CONECT C30 4 C13 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 4 C23 H391 H392 H393 CONECT HO2 1 O2 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 H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN4 1 N14 CONECT H16 1 C16 CONECT HN7 1 N17 CONECT H19 1 C19 CONECT HN2 1 N20 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 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 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 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 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 H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET IHN 111 HETSYN IHN PEPSTATIN ; PEPSTATIN A HETNAM IHN 3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBON HETNAM 2 IHN YL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)] HETNAM 3 IHN BUTANOIC ACID FORMUL IHN C34 H63 N5 O9 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 HC1 CONECT O1 2 C1 S1 CONECT S1 4 O1 O4 O3 O2 CONECT O4 2 S1 HO4 CONECT O3 1 S1 CONECT O2 1 S1 CONECT C2 4 C1 O12 C3 HC2 CONECT O12 2 C2 S2 CONECT S2 4 O12 O32 O22 O42 CONECT O32 1 S2 CONECT O22 1 S2 CONECT O42 2 S2 HO42 CONECT C3 4 C2 O13 C4 HC3 CONECT O13 2 C3 S3 CONECT S3 4 O13 O33 O23 O43 CONECT O33 1 S3 CONECT O23 1 S3 CONECT O43 2 S3 HO43 CONECT C4 4 C3 O14 C5 HC4 CONECT O14 2 C4 S4 CONECT S4 4 O14 O34 O24 O44 CONECT O34 1 S4 CONECT O24 1 S4 CONECT O44 2 S4 HO44 CONECT C5 4 C4 O15 C6 HC5 CONECT O15 2 C5 S5 CONECT S5 4 O15 O35 O25 O45 CONECT O35 1 S5 CONECT O25 1 S5 CONECT O45 2 S5 HO45 CONECT C6 4 C1 C5 O16 HC6 CONECT O16 2 C6 S6 CONECT S6 4 O16 O36 O26 O46 CONECT O36 1 S6 CONECT O26 1 S6 CONECT O46 2 S6 HO46 CONECT HC1 1 C1 CONECT HO4 1 O4 CONECT HC2 1 C2 CONECT HO42 1 O42 CONECT HC3 1 C3 CONECT HO43 1 O43 CONECT HC4 1 C4 CONECT HO44 1 O44 CONECT HC5 1 C5 CONECT HO45 1 O45 CONECT HC6 1 C6 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 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 36 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 HN11 HN12 CONECT CB1 4 CA1 OG1 HB11 HB12 CONECT OG1 2 CB1 HOG CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 4 CA3 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HND CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HND 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET IIC 36 HETNAM IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE FORMUL IIC C11 H17 N5 O3 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 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 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' xxCONECT 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 58 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 N3 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 C7 N11 CONECT N5 3 C6 C7 C8 CONECT C6 3 N5 N11 C9 CONECT C7 3 C4 N5 H7 CONECT C8 4 N5 H81 H82 H83 CONECT N11 2 C4 C6 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 C13 3 C10 N7 H13 CONECT N7 3 C12 C13 C14 CONECT C14 4 N7 H141 H142 H143 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 3 C18 HN91 HN92 CONECT N10 3 C18 HN01 HN02 CONECT HN11 1 N1 CONECT HN12 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 H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN8 1 N8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN01 1 N10 CONECT HN02 1 N10 END HET ILT 58 HETNAM ILT MONOIMIDAZOLE LEXITROPSIN FORMUL ILT C17 H27 N11 O3 2+ 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 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 xxCONECT 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; N-FORMIMIDOYL-THIENAMYCINE HETNAM IM2 3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)-5-(1-FORMYL-2-HYDR HETNAM 2 IM2 OXY-PROPYL)-4,5-DIHYDRO-1H-PYRROLE-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 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 37 CONECT O1 2 CU HO1 CONECT O2 2 CU HO2 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 END HET IME 37 HETNAM IME TETRA(IMIDAZOLE)DIAQUACOPPER (II) FORMUL IME C12 H14 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 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 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 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 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 xxCONECT H64 1 O64 xxCONECT 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 N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT N3 3 C13 C14 HN3 CONECT C4 3 N1 CA O1 CONECT O4 2 N HO4 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 C12 N2 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT N 3 O4 C HN CONECT C 3 N O C0 CONECT O 1 C CONECT C0 4 C CA H01 H02 CONECT CA 4 C4 C0 CB HA CONECT CB 4 CA C1 HB1 HB2 CONECT C1 4 C2 CB 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 C13 3 N3 C11 O3 CONECT O3 1 C13 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 HN41 HN42 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN3 1 N3 CONECT HO4 1 O4 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 H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN 1 N CONECT H01 1 C0 CONECT H02 1 C0 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB 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 H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET INN 66 HETNAM INN 3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL PENT HETNAM 2 INN ANOYL)L-3-(TERT-BUTYL)GLYCYL-L-ALANINE 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 xxCONECT HO26 1 O26 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 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 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 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 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 IQZ 36 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 4 N7 C9 C10 H8 CONECT C9 4 C3 C8 C13 H9 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 H8 1 C8 CONECT H9 1 C9 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 36 HETNAM IQZ (7AS,12AR,12BS)-1,2,3,4,7A,12,12A,12B-OCTAHYDROINDOLO[2 HETNAM 2 IQZ ,3-A]QUINOLIZIN-7(6H)-ONE FORMUL IQZ C15 H18 N2 O1 RESIDUE IR 1 END HET IR 1 HETNAM IR IRIDIUM ION FORMUL IR Ir1 4+ RESIDUE IR3 1 END HET IR3 1 HETNAM IR3 IRIDIUM (III) ION FORMUL IR3 Ir1 3+ 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 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 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 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 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 C1 4 C2 C6 C H1 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 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 C 3 C1 O2 O1 CONECT O2 2 C HO2 CONECT O1 1 C CONECT C1' 3 O1' O2' C2' CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT C2' 3 C1' O3' C3' CONECT O3' 2 C3 C2' CONECT C3' 3 C2' H3'1 H3'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H2' 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET ISC 26 HETSYN ISC ISOCHORISMIC ACID HETNAM ISC ISOCHORISMATE 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 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 xxCONECT HO8 1 O18 END HET ISF 30 HETNAM ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID FORMUL ISF C14 H11 I1 O3 S1 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 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 xxCONECT 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT HO23 1 O23 xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 JE2 78 CONECT C1 3 O2 C3 C7 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 3 C6 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 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 H21 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C30 CONECT C25 4 N24 S26 H251 H252 CONECT S26 2 C25 C27 CONECT C27 4 S26 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 N24 C27 C31 H30 CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 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 HO2 1 O2 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 H11 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 H21 1 O21 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 H30 1 C30 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 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX HETNAM 2 JE2 Y-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL- HETNAM 3 JE2 1,3-THIAZOLIDINE-4-CARBOXAMIDE FORMUL JE2 C32 H37 N3 O5 S1 RESIDUE JEF 107 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 C35 CONECT C35 4 O11 C33 H351 H352 CONECT C33 4 C35 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 H351 1 C35 CONECT H352 1 C35 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 107 HETSYN JEF JEFFAMINE HETNAM JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE G HETNAM 2 JEF LYCOL 500) FORMUL JEF C31 H65 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 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 K 1 END HET K 1 HETNAM K POTASSIUM ION FORMUL K K1 1+ 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 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 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 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 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 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 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 N9 O34 CONECT N9 3 C8 C10 H31 CONECT C10 4 N9 C11 C12 H23 CONECT C11 4 C10 C19 H24 H25 CONECT C12 4 C10 C13 O25 H22 CONECT C13 3 C12 N14 O26 CONECT N14 3 C13 C15 C18 CONECT C15 4 N14 C16 C29 H11 CONECT C16 4 C15 S17 C27 C28 CONECT S17 2 C16 C18 CONECT C18 4 N14 S17 H19 H20 CONECT C19 3 C11 C20 C24 CONECT C20 3 C19 C21 H30 CONECT C21 3 C20 C22 H29 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H27 CONECT C24 3 C19 C23 H26 CONECT O25 2 C12 H21 CONECT O26 1 C13 CONECT C27 4 C16 H13 H14 H15 CONECT C28 4 C16 H16 H17 H18 CONECT C29 3 C15 N30 O32 CONECT N30 3 C29 C31 H10 CONECT C31 4 N30 C35 C67 C71 CONECT O32 1 C29 CONECT O33 2 C6 H35 CONECT O34 1 C8 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 H31 1 N9 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H22 1 C12 CONECT H11 1 C15 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H30 1 C20 CONECT H29 1 C21 CONECT H28 1 C22 CONECT H27 1 C23 CONECT H26 1 C24 CONECT H21 1 O25 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 H35 1 O33 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, (R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-(3-HYD HETSYN 2 K57 ROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETH HETSYN 3 K57 YL-1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K57 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 K57 YL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID HETNAM 3 K57 TERT-BUTYLAMIDE FORMUL K57 C28 H37 N3 O5 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 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 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 32 CONECT N 3 CD CA HN1 CONECT CD 4 N CG HD1 HD2 CONECT CD1 4 CG2 HD11 HD12 HD13 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 4 CD1 CD2 CG HG2 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 HD13 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 HG2 1 CG2 xxCONECT HOD1 1 OD1 CONECT HXT 1 OXT END HET KAI 32 HETNAM KAI 3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLIDINE-2-CARBOXYLIC AC HETNAM 2 KAI ID FORMUL KAI C10 H17 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 xxCONECT 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 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 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 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' xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 N2 O3 CONECT C12 4 C26 S1 H121 H122 CONECT C13 3 C26 N3 O6 CONECT C14 4 C15 C16 N3 H14 CONECT C15 4 C14 C17 O2 H15 CONECT C16 4 C14 C28 H161 H162 CONECT C17 3 C15 N4 O4 CONECT C18 4 C19 C21 N4 H18 CONECT C19 4 C18 S2 H191 H192 CONECT C20 4 N4 S2 H201 H202 CONECT C21 3 C18 N5 O5 CONECT C22 4 C23 C24 C25 N5 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT C26 4 C12 C13 N2 H26 CONECT C27 4 S1 H271 H272 H273 CONECT C28 3 C16 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 N1 2 C1 C5 CONECT N2 3 C11 C26 HN2 CONECT N3 3 C13 C14 HN3 CONECT N4 3 C17 C18 C20 CONECT N5 3 C21 C22 HN5 CONECT O1 2 C6 C10 CONECT O2 2 C15 HO2 CONECT O3 1 C11 CONECT O4 1 C17 CONECT O5 1 C21 CONECT O6 1 C13 CONECT S1 2 C12 C27 CONECT S2 2 C19 C20 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 H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 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 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 H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HO2 1 O2 END HET KNI 87 HETSYN KNI KNI-272 HETNAM KNI (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METH HETNAM 2 KNI YLTHIOALANINE)-ALLOPHENYLNORSTATINE FORMUL KNI C33 H41 N5 O6 S2 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 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 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 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 KPH 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P HP1 CONECT O1P 1 P CONECT O2P 2 P HOP2 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 HNZ1 HNZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA xxCONECT HOP2 1 O2P 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 HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HP1 1 P END HET KPH 25 HETNAM KPH LYSINE PHOSPHINIC ACID GROUP FORMUL KPH C5 H15 N2 O2 P1 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 KR 1 END HET KR 1 HETNAM KR KRYPTON FORMUL KR Kr1 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 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 KYN 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA C1 HB2 HB3 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 H11 H12 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 HZ 1 CZ CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT H11 1 N1 CONECT H12 1 N1 END HET KYN 27 HETSYN KYN L-2-AMINO-4-[2-AMINOPHENYL]-4-OXOBUTANOIC ACID HETNAM KYN KYNURENINE FORMUL KYN C10 H12 N2 O3 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 H61 H62 CONECT O1 2 C1 C6' 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 O1 C5' H6'1 H6'2 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 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 HO4' 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 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 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 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 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 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 LACTOSE FORMUL LBT C12 H22 O11 RESIDUE LBV 79 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CAC 3 CBC C3C HAC1 CONECT C3C 3 CAC C4C C2C CONECT C4C 3 C3C N_C CHD CONECT N_C 3 C4C C1C HN_C CONECT C1C 3 N_C O_C C2C CONECT O_C 1 C1C CONECT C2C 4 C3C C1C CMC H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CHD 3 C4C C1D HHD1 CONECT C1D 3 CHD N_D C2D CONECT N_D 3 C1D C4D HN_D CONECT C4D 3 N_D C3D CHA CONECT C3D 3 C4D CAD C2D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O2D O1D CONECT O2D 2 CGD HO2D CONECT O1D 1 CGD CONECT C2D 3 C1D C3D CMD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CHA 3 C4D C1A HHA1 CONECT C1A 3 CHA C2A N_A CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O2A O1A CONECT O2A 2 CGA HO2A CONECT O1A 1 CGA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A N_A CHB CONECT N_A 2 C1A C4A CONECT CHB 3 C4A C1B HHB1 CONECT C1B 3 CHB C2B N_B CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C4B 3 C3B O_B N_B CONECT O_B 1 C4B CONECT N_B 3 C1B C4B HN1 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HAC1 1 CAC CONECT HN_C 1 N_C CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHD1 1 CHD CONECT HN_D 1 N_D CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD xxCONECT HO2D 1 O2D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA xxCONECT HO2A 1 O2A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB1 1 CHB 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 HN1 1 N_B END HET LBV 79 HETSYN LBV 2(R),3(E)- PHYTOCHROMOBILIN HETNAM LBV 3-{(2Z)-2-{[3-(2-CARBOXYETHYL)-5-{(Z)-[(3E,4S)-3-ETHYLI HETNAM 2 LBV DENE-4-METHYL-5-OXOPYRROLIDIN-2-YLIDENE]METHYL}-4-METHY HETNAM 3 LBV L-1H-PYRROL-2-YL]METHYLENE}-4-METHYL-5-[(Z)-(3-METHYL-5 HETNAM 4 LBV -OXO-4-VINYL-1,5-DIHYDRO-2H-PYRROL-2-YLIDENE)METHYL]-2H HETNAM 5 LBV -PYRROL-3-YL}PROPANOIC ACID FORMUL LBV C33 H36 N4 O6 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 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 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 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 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 LCS 38 HETSYN LCS L-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM LCS L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 LCS METHYL]-N,O-CYCLOSERYLAMIDE FORMUL LCS C11 H16 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 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 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 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 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 xxCONECT 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 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 HETNAM LEA LEVULINIC ACID FORMUL LEA C5 H10 O2 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 1 C6 CONECT O6B 2 C6 HOB 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 HOB 1 O6B CONECT HO1 1 O1 END HET LGU 23 HETNAM LGU L-GLUCURONIC ACID FORMUL LGU C6 H10 O7 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 OXT O CONECT OXT 2 C HXT 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 HXT 1 OXT END HET LME 22 HETNAM LME (3R)-3-METHYL-L-GLUTAMIC ACID FORMUL LME C6 H11 N1 O4 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 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 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 LNG 44 CONECT O11 2 C1 HO CONECT O1 1 C1 CONECT C1 3 O11 O1 C2 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 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 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 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 44 HETNAM LNG 12-METHYLTRIDECANOIC ACID FORMUL LNG C14 H28 O2 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 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 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 C7 4 C1 O3 C8 H7 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 O3 2 C7 HO3 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 HN11 HN12 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET LNR 23 HETSYN LNR NORADRENALINE HETNAM LNR L-NOREPINEPHRINE FORMUL LNR C8 H11 N1 O3 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 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 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 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 LEUCINOL 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 40 CONECT C1 3 O1 C2 N8 CONECT O1 1 C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N8 C4 H3 CONECT N8 3 C1 C3 C7 CONECT C7 3 N8 C8 C6 CONECT C8 3 C7 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT C6 3 C7 CL C5 CONECT CL 1 C6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C3 C5 H41 H42 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 N22 C23 H22 CONECT N22 3 C22 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 H28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H82 1 O82 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET LOR 40 HETSYN LOR 7-(2-AMINO-2-PHENYL-ACETYLAMINO)-3-CHLORO-8-OXO-1-AZA-B HETSYN 2 LOR ICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM LOR LORACABEF FORMUL LOR C16 H16 Cl1 N3 O4 RESIDUE LOS 71 CONECT N2 3 OS 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 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 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 N13 H121 H122 CONECT N13 3 OS C8 C12 CONECT N26 3 OS 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 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 OS C32 C36 CONECT CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 OS CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 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 H77 1 C7 CONECT H88 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 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 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 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 HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET LOS 71 HETNAM LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL LOS C23 H41 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 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 (7S)-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 113 CONECT O48 1 P45 CONECT P45 4 O48 O46 O47 O4 CONECT O46 2 P45 HO46 CONECT O47 2 P45 HO47 CONECT O4 2 P45 C4 CONECT C4 4 O4 C5 C3 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 C3 4 C4 O3 C2 H3 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 CONECT C2 4 C3 C1 N2 H2 CONECT C1 4 O5 C2 H11 H12 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 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 xxCONECT HO46 1 O46 xxCONECT HO47 1 O47 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3 1 C3 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 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 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 END HET LP4 113 HETNAM LP4 (R)-((2R,3S,4R,5S)-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTE HETNAM 2 LP4 TRADECANAMIDO)-3-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL HETNAM 3 LP4 ) 3-HYDROXYTETRADECANOATE FORMUL LP4 C34 H66 N1 O11 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 LPA 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 LPA 26 HETNAM LPA LIPOIC ACID FORMUL LPA 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 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 LPR 60 CONECT O1 1 C1 CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N1 3 C2 C4 H1 CONECT N2 3 C1 C5 C8 CONECT N3 3 C13 H3N1 H3N2 CONECT C1 3 O1 N2 C2 CONECT C2 4 N1 C1 C10 HA CONECT C3 3 O2 O3 C4 CONECT C4 4 N1 C3 C14 HB 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 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 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 H4 1 O4 CONECT H1 1 N1 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 C2 CONECT HB 1 C4 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 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 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 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 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 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 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 LRU 71 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 4 N2 C6 C8 H77 CONECT C8 4 C7 C9 N13 H88 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 N13 H121 H122 CONECT N13 3 RU C8 C12 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 4 N26 C30 C32 H331 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33A H33B 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 CG 4 CD2 ND1 HG1 HG2 CONECT CD2 4 CG NE2 HD21 HD22 CONECT ND1 3 RU CG CE1 CONECT CE1 4 ND1 NE2 HE11 HE12 CONECT NE2 3 CD2 CE1 HE21 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 H77 1 C7 CONECT H88 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 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 C31 CONECT H332 1 C32 CONECT H33A 1 C33 CONECT H33B 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 HG1 1 CG CONECT HG2 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 NE2 END HET LRU 71 HETNAM LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL LRU C23 H41 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 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 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 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 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 LU 1 END HET LU 1 HETSYN LU LU HETNAM LU LUTETIUM (III) ION FORMUL LU Lu1 3+ 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 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 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 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 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 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 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 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 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 xxCONECT H28 1 O28 xxCONECT 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE HETNAM M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE FORMUL M77 C14 H17 N3 O2 S1 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 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 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 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-MANNOSE 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-METHYLTHIO-ALPHA-D-MANNOSE 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-METHYLALANINE 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 ALPHA-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 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 13 CONECT S 4 O1 O2 N HS1 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 HS1 1 S END HET MAS 13 HETNAM MAS DIMETHYLSULFONIC AMIDE FORMUL MAS C2 H7 N1 O2 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 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 1 C6 CONECT O6B 2 C6 HOB 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 HOB 1 O6B CONECT HO1 1 O1 END HET MAV 23 HETNAM MAV D-MANNURONIC ACID FORMUL MAV C6 H10 O7 RESIDUE MAW 20 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 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB 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 HOB 1 O6B CONECT HO1 1 O1 END HET MAW 20 HETNAM MAW 4-DEOXY-D-MANNURONIC 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 O1 1 P1 CONECT P1 4 O1 O2 C1 F CONECT O2 2 P1 CM CONECT CM 4 O2 HCM1 HCM2 HCM3 CONECT C1 4 P1 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 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 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 F 1 P1 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM 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 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 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 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 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 28 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 HA1 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 HA1 1 CA1 END HET MBH 28 HETNAM MBH 1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZINIUM ION FORMUL MBH C10 H15 N2 O1 1+ 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 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 xxCONECT H4B 1 O4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 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 MDL 69 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C6 HN2 CONECT C6 4 N2 C7 C55 H6 CONECT C7 3 C6 N8 O9 CONECT N8 3 C7 C11 C18 CONECT O9 1 C7 CONECT C11 4 N8 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 N8 C15 C21 H18 CONECT C21 3 C18 N23 O24 CONECT N23 3 C21 C25 HN3 CONECT O24 1 C21 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 C55 4 C6 C57 H551 H552 CONECT C57 3 C55 C60 C64 CONECT C60 3 C57 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C57 C63 H64 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 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 H18 1 C18 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 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 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 27 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 2 C2 HO2 CONECT CB2 4 CA2 HB21 HB22 HB23 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 HO2 1 O2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET MDO 27 HETSYN MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE HETNAM MDO {2-[(1S)-1-AMINOETHYL]-5-HYDROXY-4-METHYL-1H-IMIDAZOL-1 HETNAM 2 MDO -YL}ACETIC ACID FORMUL MDO C8 H13 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 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 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 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 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 MEA 26 CONECT C1 4 N H1C1 H1C2 H1C3 CONECT N 3 C1 C3 H CONECT C3 4 N C C' H3 CONECT C 3 C3 O OXT 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 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 H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H 1 N CONECT H3 1 C3 CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' 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 ONE HALF OF PARA-XYLENE 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 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 OXT 2 C HXT 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 HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HE2 1 OE2 END HET MEG 22 HETSYN MEG 2S,3R-2-AMINO-3-METHYLPENTANEDIOIC ACID HETNAM MEG (2S,3R)-3-METHYL-GLUTAMIC 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 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 xxCONECT 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 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 54 CONECT C7 3 C6 O7 O71 CONECT C2 4 C3 S21 C1 HC2 CONECT C6 4 C7 C5 C61 HC6 CONECT C5 4 C6 N4 C1 HC5 CONECT C3 3 C2 N4 C31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 HC16 CONECT O62 2 C61 HO26 CONECT C62 4 C61 H621 H622 H623 CONECT N4 2 C5 C3 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 HO23 CONECT S21 2 C2 C1A CONECT C1A 4 S21 C4A C2A HCA1 CONECT C4A 4 C1A C5A H4A1 H4A2 CONECT C5A 4 C4A N3A C6A HCA5 CONECT C1 4 C2 C5 C11 HC1 CONECT N3A 3 C5A C2A HNA3 CONECT C11 4 C1 H111 H112 H113 CONECT C2A 4 C1A N3A H2A1 H2A2 CONECT C6A 3 C5A N7A O6A CONECT N7A 3 C6A C8A C9A CONECT O6A 1 C6A CONECT C8A 4 N7A H8A1 H8A2 H8A3 CONECT C9A 4 N7A H9A1 H9A2 H9A3 CONECT O71 2 C7 HO' CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC16 1 C61 CONECT HO26 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 xxCONECT HO23 1 O32 CONECT HCA1 1 C1A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HCA5 1 C5A CONECT HC1 1 C1 CONECT HNA3 1 N3A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT HO' 1 O71 END HET MER 54 HETSYN MER MEROPENEM; MERREM; MERONEM HETNAM MER (1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN HETNAM 2 MER -3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM HETNAM 3 MER -3-CARBOXYLIC ACID FORMUL MER C17 H27 N3 O6 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 MGP 52 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 PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT O3C 2 PC HOC3 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 3 C8 CM7 C5 CONECT CM7 4 N7 HC71 HC72 HC73 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 HOC2 1 O2C xxCONECT HOC3 1 O3C 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 HC71 1 CM7 CONECT HC72 1 CM7 CONECT HC73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MGP 52 HETNAM MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE FORMUL MGP C11 H19 N5 O14 P3 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 N1 3 C2 C6 C9 CONECT C2 4 N1 C3 H21 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 N1 C5 H61 H62 CONECT N7 3 C8 C20 HN7 CONECT C8 4 N7 C9 C11 H8 CONECT C9 3 N1 C8 O10 CONECT O10 1 C9 CONECT C11 4 C8 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 C35 CONECT N18 3 C19 S22 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 N7 C19 O21 CONECT O21 1 C20 CONECT S22 4 N18 O23 O24 C26 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 3 C26 C30 H25 CONECT C26 3 S22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 C34 CONECT C30 3 C25 C29 H30 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C17 N36 N37 CONECT N36 2 C35 H36 CONECT N37 3 C35 H371 H372 CONECT H21 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 HN7 1 N7 CONECT H8 1 C8 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 H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 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 H36 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET MID 68 HETNAM MID N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA-AMIDINOPHEN HETNAM 2 MID YL-ALANYL-PIPERIDINE FORMUL MID C27 H31 N5 O4 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 N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 C3 H21A H22A 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 N7 H71 H72 CONECT N7 3 C7 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 N9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N9 H121 H122 CONECT N9 3 C9 C12 C13 CONECT C13 3 N9 O13 C15 CONECT O13 1 C13 CONECT C14 4 N13 H141 H142 H143 CONECT N13 3 C14 C15 HN3 CONECT C15 4 C13 N13 C16 H15 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 H1 1 C1 CONECT H21A 1 C2 CONECT H22A 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 HN7 1 N7 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 H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN3 1 N13 CONECT H15 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 END HET MIN 62 HETNAM MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE FORMUL MIN C22 H34 N4 O2 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 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 71 CONECT C1 3 C2 C10 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 C7 H61 H62 CONECT C7 4 C6 C8 C23 H7 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 C1 C5 N9 CONECT S11 4 C1 N12 O24 O25 CONECT N12 3 S11 C13 HN2 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 3 C18 C20 HN19 CONECT C20 3 N19 N21 N22 CONECT N21 2 C20 HN1 CONECT N22 3 C20 HN21 HN22 CONECT C23 4 C7 H231 H232 H233 CONECT O24 1 S11 CONECT O25 1 S11 CONECT N26 3 C14 C27 C31 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C35 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 3 C27 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO3 CONECT C35 4 C29 H351 H352 H353 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 H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT HN2 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 HN19 1 N19 CONECT HN1 1 N21 CONECT HN21 1 N22 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 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 xxCONECT HO3 1 O34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET MIT 71 HETSYN MIT MD-805; MITSUBISHI INHIBITOR HETNAM MIT ARGATROBAN FORMUL MIT C23 H36 N6 O5 S1 RESIDUE MIU 66 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 N12 O24 O25 CONECT N12 3 S11 C13 H12 CONECT C13 4 N12 C14 C16 H13 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 C14 3 C13 O15 N26 CONECT O15 1 C14 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 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 N21 N22 CONECT N21 3 C20 H211 H212 CONECT N22 3 C20 H221 H222 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 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 H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 14 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 1 C1 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 END HET MLT 14 HETNAM MLT MALATE ION FORMUL MLT C4 H5 O5 1- 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 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 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 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 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 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 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 H 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 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 3 CZ HH11 HH12 CONECT CN 4 N HC1 HC2 HC3 CONECT OXT 2 C HXT CONECT H 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 HH12 1 NH1 CONECT HC1 1 CN CONECT HC2 1 CN CONECT HC3 1 CN CONECT HXT 1 OXT END HET MMO 29 HETNAM MMO N~5~-(DIAMINOMETHYLENE)-N~2~-METHYLORNITHINE 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 xxCONECT 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 xxCONECT 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 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 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 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 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 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 MOQ 118 CONECT N1 3 C1 C21 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 O3 CONECT O1 1 C2 CONECT C3 4 C1 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O2 N2 CONECT O2 1 C5 CONECT O3 2 C2 HO3 CONECT N2 3 C5 C6 C7 CONECT C6 4 N2 H61 H62 H63 CONECT C7 4 N2 C8 C9 H7 CONECT C8 3 C7 O4 N3 CONECT O4 1 C8 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 O5 O6 C12 CONECT O5 1 C11 CONECT O6 2 C11 HO6 CONECT C12 4 C11 N3 C13 H12 CONECT N3 3 C8 C12 HN3 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 C13 O7 N4 CONECT O7 1 C14 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C17 C18 N4 H16 CONECT C17 3 C16 O8 N5 CONECT O8 1 C17 CONECT C18 4 C16 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C14 C16 HN4 CONECT C21 3 N1 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 N5 C25 H24 CONECT N5 3 C17 C24 HN5 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 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 O10 C34 H32 CONECT O10 2 C32 C33 CONECT C33 4 O10 H331 H332 H333 CONECT C34 4 C32 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 H39 CONECT C40 3 C35 C39 H40 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 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 HO6 1 O6 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 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 H203 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT HN5 1 N5 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 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 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET MOQ 118 HETSYN MOQ (2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,6 HETSYN 2 MOQ S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-TRIMET HETSYN 3 MOQ HYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONA HETSYN 4 MOQ DECANE-5,16-DICARBOXYLIC ACID HETNAM MOQ MOTUPORIN FORMUL MOQ C40 H63 N5 O10 RESIDUE MOR 17 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 H 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 H 1 C END HET MOR 17 HETNAM MOR N-CARBONYLMORPHOLINE FORMUL MOR C5 H9 N1 O2 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 xxCONECT 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 xxCONECT 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 MOX 47 CONECT C1 3 O1 C2 N8 CONECT O1 1 C1 CONECT C2 4 C1 O61 C3 N2 CONECT O61 2 C2 C62 CONECT C62 4 O61 H621 H622 H623 CONECT C3 4 C2 N8 O4 H3 CONECT N8 3 C1 C3 C7 CONECT O4 2 C3 C5 CONECT C7 3 N8 C6 C8 CONECT C5 4 O4 C6 H51 H52 CONECT C6 3 C7 C5 C9 CONECT C9 4 C6 H91 H92 H93 CONECT C8 3 C7 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C29 C23 H22 CONECT C29 3 C22 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 O26 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O26 2 C26 H26 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H82 1 O82 CONECT HN2 1 N2 CONECT H22 1 C22 xxCONECT H31 1 O31 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 O26 END HET MOX 47 HETSYN MOX MOXALACTAM DERIVATIVE HETNAM MOX 7-METHOXY-3-METHYL-7-(3-METHYL-2-PHENYL-BUT-3-ENOYLAMIN HETNAM 2 MOX O)-8-OXO-5-OXA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYL HETNAM 3 MOX IC 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 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 29 CONECT O1 2 N1 HO1 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 HS1 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 HO1 1 O1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS1 1 S1 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 MTN 29 HETNAM MTN 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-P HETNAM 2 MTN YRROL-1-OL FORMUL MTN C9 H17 N1 O1 S1 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 41 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' 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 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT SM1 2MOM1 HSM1 CONECT OM1 1MOM1 CONECT OM2 1MOM1 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 H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' xxCONECT HOP2 1 O2P xxCONECT HOP3 1 O3P CONECT HSM1 1 SM1 END HET MTQ 41 HETNAM MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(V) FORMUL MTQ C10 H13 Mo1 N5 O8 P1 S3 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 42 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C4 H3N1 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 H5N1 CONECT C6 4 N5 C7 C1' H6C1 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' H3'1 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 H2P1 CONECT O3P 2 P H3P1 CONECT SM1 2MOM1 HSM1 CONECT OM1 1MOM1 CONECT OM2 2MOM1 HM21 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3N1 1 N3 CONECT H5N1 1 N5 CONECT H6C1 1 C6 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' xxCONECT H2P1 1 O2P xxCONECT H3P1 1 O3P CONECT HSM1 1 SM1 CONECT HM21 1 OM2 END HET MTV 42 HETNAM MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) FORMUL MTV C10 H14 Mo1 N5 O8 P1 S3 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 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 xxCONECT 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 xxCONECT H1' 1 O11 CONECT HO1 1 O1 END HET MUB 39 HETNAM MUB N-ACETYLMURAMIC ACID FORMUL MUB C11 H19 N1 O8 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 xxCONECT 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 MYA 125 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2AC 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 H8AC CONECT CFM 4 CEM HFM1 HFM2 HFM3 CONECT CBM 4 CCM CAM HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CCM CEM HDM1 HDM2 CONECT CEM 4 CFM CDM HEM1 HEM2 CONECT CAM 4 CBM C9M HAM1 HAM2 CONECT C9M 4 CAM C8M H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M C6M H7M1 H7M2 CONECT C3M 4 C4M C2M H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C4M C6M H5M1 H5M2 CONECT C6M 4 C7M C5M H6M1 H6M2 CONECT C2M 3 C3M O2M S1 CONECT O2M 1 C2M CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X H7AO CONECT O8A 2 P3X H8AO CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 C2M C2 CONECT N4 3 C5 C3 HN41 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 N8 HC71 HC72 CONECT N8 3 C7 C9 HN81 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 H2AO CONECT O1A 1 P1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X1 CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1XC CONECT C2X 4 C1X O2X C3X H2XC CONECT O2X 2 C2X H2XO CONECT C3X 4 O3X C4X C2X H3X1 CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H4AO CONECT O5A 1 P2A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10C CONECT O10 2 C10 H10O CONECT C3 4 N4 C2 HC31 HC32 CONECT C2 4 S1 C3 HC21 HC22 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2AC 1 C2A CONECT H8AC 1 C8A CONECT HFM1 1 CFM CONECT HFM2 1 CFM CONECT HFM3 1 CFM 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 HEM1 1 CEM CONECT HEM2 1 CEM CONECT HAM1 1 CAM CONECT HAM2 1 CAM 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 H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H6M1 1 C6M CONECT H6M2 1 C6M xxCONECT H7AO 1 O7A xxCONECT H8AO 1 O8A CONECT HN41 1 N4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN81 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 H2AO 1 O2A CONECT H4X1 1 C4X CONECT H1XC 1 C1X CONECT H2XC 1 C2X CONECT H2XO 1 O2X CONECT H3X1 1 C3X CONECT H5X1 1 C5X CONECT H5X2 1 C5X xxCONECT H4AO 1 O4A CONECT H10C 1 C10 CONECT H10O 1 O10 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 END HET MYA 125 HETSYN MYA MYRISTOYL-COA HETNAM MYA TETRADECANOYL-COA FORMUL MYA C35 H62 N7 O17 P3 S1 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 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 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 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 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 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 HETNAM N ANY 5'-MONOPHOSPHATE NUCLEOTIDE FORMUL N C5 H11 O7 P1 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 N1C 53 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' 3 C2' O3' C4' CONECT O3' 2 C3' HO3' CONECT C4' 3 O4' C3' C5' 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 END HET N1C 53 HETNAM N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE FORMUL N1C C15 H18 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' xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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-D-PROLINE FORMUL N7P C7 H11 N1 O3 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 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 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 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 xxCONECT 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 HETSYN NAG NAG 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 C10 H91 H92 CONECT C10 4 C9 C11 N H10 CONECT C11 3 C10 O1 O2 CONECT N 3 C10 HN1 HN2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 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 H10 1 C10 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 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 xxCONECT 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 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 xxCONECT 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 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 ION 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 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 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 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 xxCONECT HO2 1 O2' xxCONECT 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 NDL 101 CONECT OXT 2 C46 HOXT CONECT O2 1 C1 CONECT C1 3 O2 C7 N9 CONECT C7 3 C1 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C8 H3 CONECT C8 3 C7 C3 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 4 N9 C12 C15 H10 CONECT C12 4 C10 C11 H121 H122 CONECT C11 4 C12 C14 H111 H112 CONECT C14 4 C11 C13 H141 H142 CONECT C13 4 C14 H131 H132 H133 CONECT C15 3 C10 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 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 H231 H232 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C35 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 N33 N34 CONECT N33 3 C32 H331 H332 CONECT N34 2 C32 HN34 CONECT C35 3 C27 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN37 CONECT C38 4 N37 C46 C39 H38 CONECT C46 3 OXT C38 O47 CONECT O47 1 C46 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N42 H411 H412 CONECT N42 3 C41 C43 HN42 CONECT C43 3 N42 N44 N45 CONECT N44 2 C43 HN44 CONECT N45 3 C43 H451 H452 CONECT HOXT 1 OXT CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN17 1 N17 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 N23 CONECT H232 1 N23 CONECT HN26 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 HN31 1 N31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT HN34 1 N34 CONECT HN37 1 N37 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 HN42 1 N42 CONECT HN44 1 N44 CONECT H451 1 N45 CONECT H452 1 N45 END HET NDL 101 HETNAM NDL N-BENZOYL-L-NORLEUCYL-L-LYSYL-L-ARGINYL-L-ARGININE FORMUL NDL C31 H53 N11 O6 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 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 44 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 3 C17 C18 C8 CONECT C18 4 C20 C14 H181 H182 CONECT C8 3 C14 C3 C13 CONECT C3 3 C8 C9 C1 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 3 C3 C2 C4 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 END HET NDR 44 HETNAM NDR NORETHINDRONE FORMUL NDR C20 H22 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 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 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 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 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 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 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 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 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 29 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N C4 H3 CONECT N 3 C3 HN1 HN2 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C1' H51 H52 CONECT C1' 3 C5 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 H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET NFP 29 HETNAM NFP 3-AMINO-5-PHENYLPENTANE FORMUL NFP C11 H17 N1 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 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 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 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 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 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 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 S CONECT N 3 C2 C HN CONECT C 3 N O CH3 CONECT O 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO2 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 HN 1 N CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HO2 1 O9 END HET NGS 34 HETNAM NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE GROUP 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 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 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 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 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 xxCONECT 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 xxCONECT HXT 1 OA1 END HET NHS 57 HETNAM NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID FORMUL NHS C23 H22 N4 O8 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 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 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 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 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 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 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 H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 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 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 xxCONECT 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 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 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 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 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 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 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 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 HN71 HN72 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 HN91 HN92 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 HO14 CONECT O20 2 C20 HO20 CONECT O21 2 C21 HO21 CONECT O17 2 C17 HO17 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 HN71 1 N7 CONECT HN72 1 N7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 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 HO14 1 O14 CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT HO17 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 xxCONECT 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 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 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 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 NO 2 CONECT N 1 O CONECT O 1 N END HET NO 2 HETNAM NO NITROGEN OXIDE FORMUL NO N1 O1 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 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 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 HETNAM NOJ 1-DEOXYNOJIRIMYCIN FORMUL NOJ C6 H13 N1 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 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 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 HETNAM NOV NOVOBIOCIN FORMUL NOV C31 H36 N2 O11 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 xxCONECT 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 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 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 C2 4 C3 C1 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 H61 H62 CONECT C1 3 C2 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT N2 3 C2 HN21 HN22 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO 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 HOC 1 O12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO 1 O72 END HET NPI 25 HETNAM NPI 2-AMINOPIMELIC 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 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-PYRIDYLCABOXALDIMINE)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 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 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 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 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 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 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' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' N1' H6'1 H6'2 CONECT N1' 3 C2' C6' HN'1 CONECT O3' 2 C3' HO'3 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 C4' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN'1 1 N1' CONECT HO'3 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 NRQ 48 CONECT N1 2 CA1 C4 CONECT CA1 3 N1 CB1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 SD1 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 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 C3 CONECT O 1 C CONECT SD1 2 CG1 CE3 CONECT CE3 4 SD1 HE31 HE32 HE33 CONECT C3 4 C H31 H32 H33 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 H51 H52 H53 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 HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NRQ 48 HETSYN NRQ CHROMOPHORE (MET-TYR-GLY) HETNAM NRQ [(4R,5R)-2-[(1S)-1-AMINO-3-(METHYLSULFANYL)PROPYL]-5-HY HETNAM 2 NRQ DROXY-4-(4-HYDROXYBENZYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL] HETNAM 3 NRQ ACETALDEHYDE FORMUL NRQ C19 H21 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 102 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 4 C34 C36 H351 H352 CONECT C36 4 C35 CM3 CM4 H36 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 H352 1 C35 CONECT H36 1 C36 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 102 HETNAM NS1 DIHYDRO-NEUROSPORENE FORMUL NS1 C40 H62 RESIDUE NS5 102 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 4 C34 C36 H351 H352 CONECT C36 4 C35 CM3 CM4 H36 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 H352 1 C35 CONECT H36 1 C36 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 102 HETNAM NS5 DIHYDRO-NEUROSPORENE FORMUL NS5 C40 H62 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 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 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 xxCONECT 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 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 xxCONECT 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 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 xxCONECT 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 OXY CONECT O 1 C CONECT OXY 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 OXY 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 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 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 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 O 1 END HET O 1 HETNAM O OXYGEN ATOM FORMUL O O1 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 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 O2 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET O2 2 HETNAM O2 OXYGEN MOLECULE FORMUL O2 O2 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 O33 99 CONECT C1 3 C21 N1 O5 CONECT C2 4 C3 C20 N1 H2 CONECT C3 3 C2 N2 O3 CONECT C4 4 C5 C7 N2 H4 CONECT C5 4 C4 C6 O1 H5 CONECT C6 3 C5 N3 O2 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 H12 CONECT C14 4 S1 N3 H141 H142 CONECT C16 4 C17 C15 N3 H16 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C15 H191 H192 H193 CONECT C20 4 C2 S2 H201 H202 CONECT C21 4 C1 O6 H211 H212 CONECT C22 4 S2 H221 H222 H223 CONECT C27 3 C28 C29 C26 CONECT C28 3 C27 C31 C23 CONECT C29 3 C27 N5 H29 CONECT C30 3 C31 N5 H30 CONECT C31 3 C28 C30 H31 CONECT C32 4 N4 C33 C36 H32 CONECT O4 1 C17 CONECT C17 3 C16 O4 N4 CONECT N4 3 C32 C17 HN4 CONECT C33 3 C32 C37 C34 CONECT C37 3 C33 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C34 H40 CONECT C34 3 C33 C40 C35 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C32 C35 O7 H36 CONECT O7 2 C36 HO7 CONECT C15 4 C16 C18 C19 S1 CONECT S1 2 C14 C15 CONECT N3 3 C6 C14 C16 CONECT O2 1 C6 CONECT O1 2 C5 HO1 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT N2 3 C3 C4 HN2 CONECT O3 1 C3 CONECT S2 2 C20 C22 CONECT N1 3 C1 C2 HN1 CONECT O5 1 C1 CONECT O6 2 C21 C23 CONECT C23 3 C28 O6 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT N5 2 C29 C30 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 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 H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN4 1 N4 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HO7 1 O7 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET O33 99 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 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 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 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 xxCONECT H16 1 O16 xxCONECT H20 1 O20 END HET OAI 26 HETNAM OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID FORMUL OAI C11 H8 N2 O5 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 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 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 xxCONECT 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 OH1 2 C6 HO1 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C4 C5 HN2 CONECT N3 2 C5 HN3 CONECT N4 3 C5 HN41 HN42 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N2 C3 H41 H42 CONECT C5 3 N2 N3 N4 CONECT C6 4 OH1 C1 H61 H62 CONECT HO1 1 OH1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 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 H61 1 C6 CONECT H62 1 C6 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 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 xxCONECT H12 1 O12 CONECT H13 1 N13 xxCONECT H18 1 O18 END HET OBA 22 HETNAM OBA 2-(OXALYL-AMINO)-BENZOIC ACID FORMUL OBA C9 H7 N1 O5 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 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 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 ODS 21 CONECT N1 3 C C2 C6 CONECT C 3 N1 O H 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 H 1 C 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 END HET ODS 21 HETNAM ODS 4-METHYLPIPERAZIN-1-YL CARBONYL GROUP FORMUL ODS C6 H12 N2 O1 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 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 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 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 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 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-OXALYOLGLYCINE 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT H17 1 O17 CONECT H19 1 N19 xxCONECT 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 xxCONECT 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 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 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 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 H3 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 H3 1 C3 END HET OPR 33 HETNAM OPR C-(3-OXOPROPYL)ARGININE FORMUL OPR C9 H18 N4 O2 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 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 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 ORN 23 CONECT N 4 CA H HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD2 HD3 CONECT NE 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 HN2 1 N CONECT HN3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HE3 1 NE CONECT HXT 1 OXT END HET ORN 23 HETNAM ORN ORNITHINE FORMUL ORN C5 H14 N2 O2 2+ 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 OS4 1 END HET OS4 1 HETNAM OS4 OSMIUM 4+ ION FORMUL OS4 Os1 4+ 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 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 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 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 xxCONECT H17 1 O17 CONECT H19 1 N19 xxCONECT 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 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 xxCONECT HO62 1 O62 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT 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 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 HETSYN P1L N-(PHOSPHONACETYL)-L-ASPARTIC ACID 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 PAROMOMYCIN (RING 1) 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 PAA 21 CONECT CM 4 N1 HM1 HM2 HM3 CONECT N1 3 CM C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C2' CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C4 C1' H2'1 H2'2 CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2 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 H2'1 1 C2' CONECT H2'2 1 C2' xxCONECT HO2 1 O2' END HET PAA 21 HETNAM PAA (N-METHYLPYRIDYL)ACETIC ACID FORMUL PAA C8 H10 N1 O2 1+ 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 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 PB 1 END HET PB 1 HETNAM PB LEAD (II) ION FORMUL PB Pb1 2+ 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 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 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 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 xxCONECT H2AO 1 O2A CONECT H7A2 1 C7A CONECT H7A1 1 C7A CONECT H8A2 1 C8A CONECT H8A1 1 C8A xxCONECT 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 PACTAMYCIN FORMUL PCY C28 H38 N4 O8 RESIDUE PCZ 42 CONECT O1 1 C1 CONECT C1 3 O1 C2 O11 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 O11 2 C1 HO' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 xxCONECT 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 HO' 1 O11 END HET PCZ 42 HETNAM PCZ PCNOTAXIME GROUP FORMUL PCZ C14 H15 N5 O6 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 xxCONECT H22 1 O22 END HET PD2 17 HETNAM PD2 PYRIDINE-2,4-DICARBOXYLIC ACID FORMUL PD2 C7 H5 N1 O4 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 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 xxCONECT 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 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 xxCONECT 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 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 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 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 HO1 CONECT O3P 2 P HO2 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 HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT OXT 1 C CONECT NZ 3 CE HZN1 HZN2 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 H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H 1 N CONECT HA 1 CA CONECT HB 1 O 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 HZN1 1 NZ CONECT HZN2 1 NZ xxCONECT HO1 1 O2P xxCONECT HO2 1 O3P 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 xxCONECT 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 xxCONECT 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 1-O-OCTADECYL-2-ACETYL-SN-GLYCEROL-3-PHOSPHOCHOLINE FORMUL PFS C26 H54 N1 O7 P1 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 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 11 CONECT N 3 C HN1 HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O1 O2 HP 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 HP 1 P xxCONECT HO2 1 O2 END HET PGL 11 HETNAM PGL AMINOMETHYLENEPHOSPHINIC ACID FORMUL PGL C1 H6 N1 O2 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 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 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 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 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 xxCONECT 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 xxCONECT 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 CM 4 C HM1 HM2 HM3 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 HZ CONECT C 3 CM CA O CONECT O 1 C CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM 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 END HET PHM 25 HETNAM PHM PHENYLALANYLMETHANE FORMUL PHM C10 H13 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 HNB 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 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 HND 1 ND 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 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 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 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 H11 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 FORMIC ACID BENZYL ESTER FORMUL PHQ C8 H8 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 PHW 99 CONECT O1A 2 P HOA1 CONECT O1D 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 C7 3 C8 N6 O7 CONECT C8 4 C7 C8A N9 H8C CONECT C10 3 C11 N9 O10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT C14 3 N13 O14 O15 CONECT C16 4 O15 C41 H161 H162 CONECT O2 2 C1 C2 CONECT O1C 2 P HOC1 CONECT C61 4 O1D H611 H612 H613 CONECT O1B 2 P C51 CONECT C51 3 O1B 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 C7 HN6 CONECT O7 1 C7 CONECT C8A 4 C8 C8B H8A1 H8A2 CONECT C8B 4 C8A C8C H8B1 H8B2 CONECT C8C 4 C8B N9 H8C1 H8C2 CONECT N9 3 C8 C10 C8C CONECT O10 1 C10 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 N13 3 C11 C14 HN31 CONECT O14 1 C14 CONECT O15 2 C14 C16 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 xxCONECT HOA1 1 O1A 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 H8C 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 xxCONECT HOC1 1 O1C CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 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 H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8C1 1 C8C CONECT H8C2 1 C8C 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 HN31 1 N13 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET PHW 99 HETSYN PHW PHENYLMETHYL (1R)-2-[(2R)-2-({[(1S,3E)-1-[DIHYDROXY(MET HETSYN 2 PHW HYLOXY)(PHENYLOXY)- LAMBDA5-PHOSPHANYL]-4-(METHYLOXY)BU HETSYN 3 PHW T-3-ENYL]AMINO}CARBONYL)PYRROLIDIN-1-YL]- 1-(DIPHENYLME HETSYN 4 PHW THYL)-2-OXOETHYLCARBAMATE HETNAM PHW BETA-PHENYL-N-{[(PHENYLMETHYL)OXY]CARBONYL}-D-PHENYLALA HETNAM 2 PHW NYL-N- [(1S,3E)-1-[DIHYDROXY(METHYLOXY)(PHENYLOXY)-LAMB HETNAM 3 PHW DA5-PHOSPHANYL]-4- (METHYLOXY)BUT-3-ENYL]-D-PROLINAMIDE FORMUL PHW C40 H46 N3 O9 P1 RESIDUE PHX 32 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 HC1 CONECT NAG 3 CAF CAH HAG CONECT CAH 4 NAG CAI HAH1 HAH2 CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ 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 HAG 1 NAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ xxCONECT HAP 1 OAP CONECT HC1 1 CAF END HET PHX 32 HETNAM PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL HETNAM 2 PHX ]AMINO}BUTANOIC ACID FORMUL PHX C14 H12 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 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 2 C6 C7 CONECT O2 1 C7 CONECT C3 4 C6 H31 H32 H33A CONECT C4 4 C6 H41A H42 H43 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 O1 C3 C4 C5 CONECT C7 3 O1 O2 N8 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C17 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 C14 H12 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 4 C9 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C31 H21 CONECT C22 4 C21 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 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 C43 H301 H302 CONECT C31 3 C21 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C37 H34 CONECT C35 3 C34 O36 N41 CONECT O36 1 C35 CONECT C37 4 C34 C38 C39 H37 CONECT C38 4 C37 C40 H381 H382 CONECT C39 4 C37 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT N41 3 C35 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C30 C42 H431 H432 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H8 1 N8 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 H17 1 C17 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H21 1 C21 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 H301 1 C30 CONECT H302 1 C30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H37 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 H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 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 {2-(1-AMINOETHYL)-4-[(4-HYDROXYPHENYL)METHYL]-5-OXO-2,5 HETNAM 2 PIA -DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE 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 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 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 HP12 CONECT O13 2 P1 C1C CONECT P4 4 O4 O41 O42 O43 CONECT O41 2 P4 HO1 CONECT O42 2 P4 HP42 CONECT O43 1 P4 CONECT P5 4 O5 O53 O52 O51 CONECT O53 2 P5 HP53 CONECT O52 2 P5 HP52 CONECT O51 1 P5 CONECT C1C 4 O13 C2C HC11 HC12 CONECT C2C 4 C1C C3C O2C HC2 CONECT C3C 4 C2C O3C HC31 HC32 CONECT O2C 2 C2C C1A CONECT O3C 2 C3C C1B CONECT C1A 3 O2C O1A C2A CONECT O1A 1 C1A 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 H8A1 H8A2 H8A3 CONECT C1B 3 O3C O1B C2B CONECT O1B 1 C1B 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 H8B1 H8B2 H8B3 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 HP12 1 O12 xxCONECT HP42 1 O42 xxCONECT HP53 1 O53 xxCONECT HP52 1 O52 CONECT HC11 1 C1C CONECT HC12 1 C1C CONECT HC2 1 C2C CONECT HC31 1 C3C CONECT HC32 1 C3C 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 H8A3 1 C8A 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 H8B3 1 C8B xxCONECT HO1 1 O41 END HET PIO 96 HETSYN PIO L-ALPHA-PHOSPHATIDYL-D-MYO-INOSITOL 4,5-DIPHOSPHATE, DI HETSYN 2 PIO OCTANOYL; L-ALPHA-PHOSPHATIDYLINOSITOL 4,5-DIPHOSPHATE HETSYN 3 PIO SODIUM SALT; PIP2; 1,2-DIACYL-SN-GLYCERO-3-PHOSPHO-(1-D HETSYN 4 PIO -MYO-INOSITOL4,5-BISPHOSPHATE); TRIPHOSPHOINOSITIDE HETNAM PIO L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, D(+ HETNAM 2 PIO )SN1,2DI-O-OCTANOYLGLYCERYL 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 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 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 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 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 23 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 HP CONECT O1 1 P CONECT O2 2 P HO2 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 CONECT HP 1 P xxCONECT HO2 1 O2 END HET PLE 23 HETNAM PLE LEUCINE PHOSPHINIC ACID FORMUL PLE C5 H14 N1 O2 P1 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 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 COMPLEX HETNAM PLP PYRIDOXAL-5'-PHOSPHATE FORMUL PLP C8 H10 N1 O6 P1 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 PLX 143 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 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 2 P1 HO2 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 HP1 1 P1 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 xxCONECT HO2 1 O2 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 143 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 H91 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 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 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 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 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 PMS 18 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 3 C O1S O2S CONECT O1S 1 S CONECT O2S 2 S HOS2 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 HOS2 1 O2S END HET PMS 18 HETNAM PMS BENZYLSULFINIC ACID FORMUL PMS C7 H8 O2 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 1,3-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 xxCONECT 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 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 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 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 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 108 CONECT CX3 4 CXD NXT H51 H112 CONECT C2A 3 C3A C1A H11 CONECT C71 3 C81 CXD CHB CONECT C81 3 C71 C91 H31 CONECT C91 4 C81 NXT H41 H192 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 4 CX3 C71 H61 H0 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 4 CXE NXU H52 H211 CONECT C2B 3 C1B C3B H12 CONECT C72 4 C82 CXE CHC H272 CONECT C82 4 C72 C92 H32 H281 CONECT C92 4 C82 NXU H42 H291 CONECT CXO 4 NXU H812 H822 H832 CONECT C3B 3 C2B C4B H22 CONECT C4B 3 NB C3B CHC CONECT CXE 4 CX4 C72 H62 H1 CONECT NXU 3 CX4 C92 CXO CONECT CHC 3 C72 C4B C1C CONECT C1C 3 NC CHC C2C CONECT CX5 4 CXF NXV H53 H311 CONECT C2C 3 C1C C3C H13 CONECT C73 4 C83 CXF CHD H373 CONECT C83 4 C73 C93 H33 H381 CONECT C93 4 C83 NXV H43 H391 CONECT CXP 4 NXV H813 H823 H833 CONECT C3C 3 C2C C4C H23 CONECT C4C 3 NC C3C CHD CONECT CXF 4 CX5 C73 H63 H2 CONECT NXV 3 CX5 C93 CXP CONECT CHD 3 C73 C4C C1D CONECT C1D 3 ND CHD C2D CONECT CX6 4 CXG NXW H54 H411 CONECT C2D 3 C1D C3D H14 CONECT C74 4 C84 CXG CHA H474 CONECT C84 4 C74 C94 H34 H481 CONECT C94 4 C84 NXW H44 H491 CONECT CXQ 4 NXW H814 H824 H834 CONECT C3D 3 C2D C4D H24 CONECT C4D 3 ND C3D CHA CONECT CXG 4 CX6 C74 H64 H3 CONECT CHA 3 C1A C74 C4D CONECT NXW 3 CX6 C94 CXQ CONECT H51 1 CX3 CONECT H112 1 CX3 CONECT H11 1 C2A CONECT H31 1 C81 CONECT H41 1 C91 CONECT H192 1 C91 CONECT H811 1 CXN CONECT H821 1 CXN CONECT H831 1 CXN CONECT H21 1 C3A CONECT H61 1 CXD CONECT H0 1 CXD CONECT H71 1 NA CONECT H73 1 NC CONECT H52 1 CX4 CONECT H211 1 CX4 CONECT H12 1 C2B CONECT H272 1 C72 CONECT H32 1 C82 CONECT H281 1 C82 CONECT H42 1 C92 CONECT H291 1 C92 CONECT H812 1 CXO CONECT H822 1 CXO CONECT H832 1 CXO CONECT H22 1 C3B CONECT H62 1 CXE CONECT H1 1 CXE CONECT H53 1 CX5 CONECT H311 1 CX5 CONECT H13 1 C2C CONECT H373 1 C73 CONECT H33 1 C83 CONECT H381 1 C83 CONECT H43 1 C93 CONECT H391 1 C93 CONECT H813 1 CXP CONECT H823 1 CXP CONECT H833 1 CXP CONECT H23 1 C3C CONECT H63 1 CXF CONECT H2 1 CXF CONECT H54 1 CX6 CONECT H411 1 CX6 CONECT H14 1 C2D CONECT H474 1 C74 CONECT H34 1 C84 CONECT H481 1 C84 CONECT H44 1 C94 CONECT H491 1 C94 CONECT H814 1 CXQ CONECT H824 1 CXQ CONECT H834 1 CXQ CONECT H24 1 C3D CONECT H64 1 CXG CONECT H3 1 CXG END HET POH 108 HETNAM POH 5,10,15,20-TETRA-(4-N-METHYLPYRIDYL) PORPHINE FORMUL POH C44 H56 N8 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 3 C4A CAI HN4 CONECT CAI 4 N4A CBC CBI HAI 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 HN4 1 N4A CONECT HAI 1 CAI xxCONECT 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 48 HETNAM PPG 4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX HETNAM 2 PPG YMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUT-3-ENOIC ACID FORMUL PPG C14 H22 N3 O8 P1 RESIDUE PPH 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P H 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 HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H 1 P 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 END HET PPH 24 HETNAM PPH PHENYLALANINE PHOSPHINIC ACID FORMUL PPH C8 H12 N1 O2 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 C3 C10 H2 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 C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C14 CONECT C13 4 N12 C16 H131 H132 CONECT C14 4 N12 C15 C17 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C13 C15 H161 H162 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 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 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 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 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 xxCONECT HOB2 1 O2B CONECT H3 1 C3 xxCONECT HOB7 1 O7B CONECT H8 1 C8 xxCONECT HOB9 1 O9B END HET PQQ 30 HETNAM PQQ PYRROLOQUINOLINE QUINONE FORMUL PQQ C14 H6 N2 O8 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 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 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 xxCONECT 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 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 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 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 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 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 PSI 88 CONECT CB1 4 C1 HB11 HB12 HB13 CONECT C1 4 CB1 N4 C2 H1 CONECT N4 3 C1 HN41 HN42 CONECT C2 3 C1 O3 N12 CONECT O3 1 C2 CONECT N12 3 C2 CA1 H12 CONECT CA1 4 N12 CB3 C15 HA1 CONECT CB3 4 CA1 HB31 HB32 HB33 CONECT C15 3 CA1 O16 N22 CONECT O16 1 C15 CONECT N22 3 C15 CA2 H22 CONECT CA2 4 N22 CB2 C31 HA2 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 CZ3 HE1 CONECT CE2 3 CD2 CZ3 HE2 CONECT CZ3 3 CE1 CE2 HZ3 CONECT C31 4 CA2 O32 C44 H31 CONECT O32 2 C31 H32 CONECT C44 4 C31 CA4 H441 H442 CONECT CA4 4 C44 C46 HA41 HA42 CONECT C46 3 CA4 O47 N52 CONECT O47 1 C46 CONECT N52 3 C46 CA5 H52 CONECT CA5 4 N52 CB5 C57 HA5 CONECT CB5 4 CA5 CG6 CG5 HB5 CONECT CG6 4 CB5 HG61 HG62 HG63 CONECT CG5 4 CB5 HG51 HG52 HG53 CONECT C57 3 CA5 O58 N68 CONECT O58 1 C57 CONECT N68 3 C57 CA6 H68 CONECT CA6 4 N68 CB7 C73 HA6 CONECT CB7 4 CA6 CG8 CG7 HB7 CONECT CG8 4 CB7 HG81 HG82 HG83 CONECT CG7 4 CB7 HG71 HG72 HG73 CONECT C73 3 CA6 OT7 OXT CONECT OT7 2 C73 C76 CONECT OXT 1 C73 CONECT C76 4 OT7 H761 H762 H763 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H1 1 C1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 N12 CONECT HA1 1 CA1 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT H22 1 N22 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 HZ3 1 CZ3 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT H52 1 N52 CONECT HA5 1 CA5 CONECT HB5 1 CB5 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 H68 1 N68 CONECT HA6 1 CA6 CONECT HB7 1 CB7 CONECT HG81 1 CG8 CONECT HG82 1 CG8 CONECT HG83 1 CG8 CONECT HG71 1 CG7 CONECT HG72 1 CG7 CONECT HG73 1 CG7 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 END HET PSI 88 HETNAM PSI 2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-PROPIONYLAMINO]-4-H HETNAM 2 PSI YDROXY-6-PHENYL-HEXANOYLAMINO}-3-METHYL-BUTYRYLAMINO)-3 HETNAM 3 PSI -METHYL-BUTYRIC ACID METHYL ESTER FORMUL PSI C29 H47 N5 O7 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 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 S2 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 S2 2 C20 C6 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 N2 3 C26 HN21 HN22 CONECT C6 4 S2 H61 H62 H63 CONECT C7 4 C8 H71 H72 H73 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 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 HN21 1 N2 CONECT HN22 1 N2 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 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 28 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT N 3 C1 C3 HN CONECT C3 4 N C C' H3 CONECT C 3 C3 O H CONECT O 1 C CONECT C' 4 C3 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 H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN 1 N CONECT H3 1 C3 CONECT H 1 C 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 PSS 28 HETNAM PSS ETHYLAMINOBENZYLMETHYLCARBONYL GROUP FORMUL PSS C11 H15 N1 O1 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 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 PT 1 END HET PT 1 HETNAM PT PLATINUM (II) ION FORMUL PT Pt1 2+ 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 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 PT C17 H18 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 H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 END HET PT2 33 HETNAM PT2 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE FORMUL PT2 C14 H14 N4 Pt1 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 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 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 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 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 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 xxCONECT 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 xxCONECT HOB2 1 O2B END HET PUB 85 HETNAM PUB PHYCOUROBILIN FORMUL PUB C33 H42 N4 O6 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 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 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 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 HN6 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 HO1 CONECT OX2 1 CX CONECT N2 3 C2 C12 HN2 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 HO CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT HO1 1 OX1 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 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 H151 1 C15 CONECT H152 1 C15 CONECT HO 1 O1 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 PVB 55 HETNAM PVB PURVALANOL 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 xxCONECT 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 PVD 179 CONECT N1 3 C2 C9 C14 CONECT C2 4 N1 C3 N11 H2 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 O25 CONECT C7 3 C6 C8 O26 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N11 3 C2 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O16 N27 CONECT O16 1 C15 CONECT N17 3 C3 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 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 O25 2 C6 H25 CONECT O26 2 C7 H26 CONECT N27 3 C15 C28 H27 CONECT C28 4 N27 C29 C31 H28 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 H30 CONECT C31 3 C28 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C42 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 N38 H371 H372 CONECT N38 3 C37 C39 H38 CONECT C39 3 N38 N40 N41 CONECT N40 3 C39 H401 H402 CONECT N41 2 C39 H41 CONECT C42 3 C34 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H44 CONECT C45 4 N44 C46 C48 H45 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 H47 CONECT C48 3 C45 O49 N50 CONECT O49 1 C48 CONECT N50 3 C48 C52 H50 CONECT C52 4 N50 C53 C61 H52 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 N56 H551 H552 CONECT N56 3 C55 O57 C58 CONECT O57 2 N56 H57 CONECT C58 3 N56 O59 H58 CONECT O59 1 C58 CONECT C61 3 C52 O62 N63 CONECT O62 1 C61 CONECT N63 3 C61 C64 H63 CONECT C64 4 N63 C65 C70 H64 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 N69 H681 H682 CONECT N69 3 C68 C95 H69 CONECT C70 3 C64 O71 N72 CONECT O71 1 C70 CONECT N72 3 C70 C73 H72 CONECT C73 4 N72 C74 C81 H73 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 C74 C76 H751 H752 CONECT C76 4 C75 N77 H761 H762 CONECT N77 3 C76 O78 C79 CONECT O78 2 N77 H78 CONECT C79 3 N77 O80 H79 CONECT O80 1 C79 CONECT C81 3 C73 O82 N83 CONECT O82 1 C81 CONECT N83 3 C81 C84 H83 CONECT C84 4 N83 C85 C88 H84 CONECT C85 4 C84 O86 C87 H85 CONECT O86 2 C85 H86 CONECT C87 4 C85 H871 H872 H873 CONECT C88 3 C84 O89 N90 CONECT O89 1 C88 CONECT N90 3 C88 C91 H90 CONECT C91 4 N90 C92 C95 H91 CONECT C92 4 C91 O93 C94 H92 CONECT O93 2 C92 H93 CONECT C94 4 C92 H941 H942 H943 CONECT C95 3 N69 C91 O96 CONECT O96 1 C95 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 xxCONECT H23 1 O23 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 O30 CONECT H33 1 N33 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 H38 1 N38 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H41 1 N41 CONECT H44 1 N44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 O47 CONECT H50 1 N50 CONECT H52 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 H57 1 O57 CONECT H58 1 C58 CONECT H63 1 N63 CONECT H64 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 H69 1 N69 CONECT H72 1 N72 CONECT H73 1 C73 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 H78 1 O78 CONECT H79 1 C79 CONECT H83 1 N83 CONECT H84 1 C84 CONECT H85 1 C85 CONECT H86 1 O86 CONECT H871 1 C87 CONECT H872 1 C87 CONECT H873 1 C87 CONECT H90 1 N90 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H93 1 O93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 END HET PVD 179 HETSYN PVD PYOVERDINE-CHROMOPHORE HETNAM PVD N-({(1R,4AR)-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROX HETNAM 2 PVD Y-2,3,4,4A-TETRAHYDRO-1H-PYRIMIDO[1,2-A]QUINOLIN-1-YL}C HETNAM 3 PVD ARBONYL)SERYLARGINYLSERYL-N~5~-FORMYL-N~1~-[9-{3-[FORMY HETNAM 4 PVD L(HYDROXY)AMINO]PROPYL}-3,6-BIS(1-HYDROXYETHYL)-2,5,8,1 HETNAM 5 PVD 1-TETRAOXO-1,4,7,10-TETRAAZACYCLOHEXADECAN-12-YL]-N~5~- HETNAM 6 PVD HYDROXYORNITHINAMIDE FORMUL PVD C55 H85 N17 O22 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 84 CONECT C31 4 C32 C3 OXT H31 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 OXT 2 C31 HXT 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 xxCONECT H54 1 O54 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 xxCONECT 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 OXT END HET PVN 84 HETNAM PVN PHYCOVIOLOBILIN FORMUL PVN C33 H40 N4 O7 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 QNC 19 CONECT O 1 C CONECT C 3 O C2 H 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 H 1 C 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 QNC 19 HETNAM QNC 2-CARBONYLQUINOLINE FORMUL QNC C10 H7 N1 O1 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT H13 1 O13 END HET QX 19 HETNAM QX QUINOXALINE-2-CARBOXYLIC ACID FORMUL QX C9 H6 N2 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 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 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 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 46 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 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 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O2 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C5 H201 H202 H203 CONECT C23 4 C3 H231 H232 H233 CONECT O1 2 C1 HO1 CONECT O2 1 C15 CONECT O3 2 C15 HO3 CONECT H2 1 C2 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 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 H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET R12 46 HETNAM R12 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6 HETNAM 2 R12 ,8-TRIENOIC ACID FORMUL R12 C19 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 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 43 CONECT O1 1 N1 CONECT N1 3 O1 C2 C5 CONECT C2 4 N1 C8 C9 C3 CONECT C8 4 C2 H81 H82 H83 CONECT C9 4 C2 H91 H92 H93 CONECT C5 4 N1 C7 C6 C4 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 H61 H62 H63 CONECT C4 3 C5 C10 C3 CONECT C10 4 C4 H101 H102 H103 CONECT C3 3 C2 C4 CE CONECT CE 4 C3 SD HE3 HE2 CONECT SD 2 CE SG CONECT SG 2 SD CB CONECT CB 4 SG 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 H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HE3 1 CE CONECT HE2 1 CE 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 R1B 43 HETSYN R1B S-(THIOMETHYL-3-[2,2,4,5,5-PENTAMETHYL PYRROLINE-1-OXYL HETSYN 2 R1B ]) CYSTEINE HETNAM R1B 3-{[(2,2,4,5,5-PENTAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLI HETNAM 2 R1B UM-3-YL)METHYL]DISULFANYL}-L-ALANINE FORMUL R1B C13 H23 N2 O3 S2 1+ 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 50 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 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 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 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 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 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 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 H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HXT 1 OXT END HET R1F 50 HETSYN R1F S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL-4-PHENYL PYRROLINE HETSYN 2 R1F -1-OXYL]) CYSTEINE HETNAM R1F 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H- HETNAM 2 R1F PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE FORMUL R1F C18 H25 N2 O3 S2 1+ 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 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 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 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 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 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 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 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 R5P 27 HETNAM R5P RIBOSE-5-PHOSPHATE FORMUL R5P C5 H13 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 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 R048-8071 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 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 40 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 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 BR4 C5 CONECT BR4 1 C4 CONECT C5 4 C4 C6 C7 N1 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 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 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 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 R7A 40 HETSYN R7A S-(THIOMETHYL-3-[4-BROMO-2,2,5,5-TETRAMETHYL PYRROLINE- HETSYN 2 R7A 1-OXYL])CYSTEINE HETNAM R7A 3-S-[(4-BROMO-2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H- HETNAM 2 R7A PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE FORMUL R7A C12 H20 Br1 N2 O3 S2 1+ 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 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 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 C1 3 O7 O6 C2 CONECT O7 1 C1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O8 C4 H31 CONECT O8 2 C3 HO8 CONECT C4 3 C3 O9 N5 CONECT O9 1 C4 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C12 C11 H101 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 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 C10 N20 O26 CONECT N20 3 C11 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 C24 H231 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT O26 1 C11 CONECT HO6 1 O6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO8 1 O8 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 H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 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 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 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 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 xxCONECT 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 C27 3 C26 C28 C35 CONECT C26 3 C27 O25 N24 CONECT O25 1 C26 CONECT N24 3 C26 C23 H24 CONECT C23 4 N24 C22 C18 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 C19 H21 CONECT C20 4 C21 H201 H202 H203 CONECT C19 4 C21 H191 H192 H193 CONECT C18 3 C23 O17 N16 CONECT O17 1 C18 CONECT N16 3 C18 C15 C12 CONECT C15 4 N16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N16 C13 C11 H12 CONECT C11 3 C12 O10 N9 CONECT O10 1 C11 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 C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 C34 CONECT N31 3 C30 O32 O33 CONECT O32 1 N31 CONECT O33 1 N31 CONECT C34 3 C30 C35 H34 CONECT C35 3 C27 C34 H35 CONECT H24 1 N24 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 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 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 H12 1 C12 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 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 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 N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 C6 HN4 CONECT C6 4 N4 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 C5 H10 CONECT C5 3 N10 O12 C11 CONECT O12 1 C5 CONECT C11 4 C5 N16 C13 H11 CONECT N16 3 C11 C18 C17 CONECT C18 3 N16 O24 C19 CONECT O24 1 C18 CONECT C19 4 C18 N25 C20 H19 CONECT N25 3 C19 S26 H25 CONECT S26 4 N25 O15 O29 C27 CONECT O15 1 S26 CONECT O29 1 S26 CONECT C27 4 S26 C30 H271 H272 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 4 C21 H221 H222 H223 CONECT C17 4 N16 C14 H171 H172 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C17 C13 H141 H142 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 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 H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 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 H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 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 O1 HC1 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 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 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 HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HO1 1 O1 END HET RAE 22 HETNAM RAE 2-DEOXY-ALPHA-RHAMNOSE FORMUL RAE C6 H12 O4 RESIDUE RAG 89 CONECT C26 4 N25 H261 H262 H263 CONECT N25 3 C26 C24 H25 CONECT C24 3 N25 O28 N23 CONECT O28 1 C24 CONECT N23 3 C24 C22 H23 CONECT C22 3 N23 N27 N21 CONECT N27 2 C22 H27 CONECT N21 3 C22 C20 H21 CONECT C20 4 N21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C30 N16 H17 CONECT C30 3 C17 O29 N32 CONECT O29 1 C30 CONECT N32 3 C30 C31 C40 CONECT C31 4 N32 H311 H312 H313 CONECT N16 3 C17 C15 H16 CONECT C15 3 N16 O14 C13 CONECT O14 1 C15 CONECT C13 4 C15 C12 N11 H13 CONECT C12 4 C13 H121 H122 H123 CONECT N11 3 C13 C58 H11 CONECT C58 3 N11 O57 C56 CONECT O57 1 C58 CONECT C56 4 C58 C54 H561 H562 CONECT C54 4 C56 C53 N51 H54 CONECT C53 3 C54 O52 O55 CONECT O52 1 C53 CONECT O55 2 C53 H55 CONECT N51 3 C54 C50 H51 CONECT C50 3 N51 O49 C48 CONECT O49 1 C50 CONECT C48 4 C50 C45 H481 H482 CONECT C45 4 C48 C46 N43 H45 CONECT C46 3 C45 O44 O47 CONECT O44 1 C46 CONECT O47 2 C46 H47 CONECT N43 3 C45 C42 H43 CONECT C42 3 N43 O41 C40 CONECT O41 1 C42 CONECT C40 4 N32 C42 C39 H40 CONECT C39 4 C40 C38 H391 H392 CONECT C38 3 C39 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 H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 N25 CONECT H23 1 N23 CONECT H27 1 N27 CONECT H21 1 N21 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 H17 1 C17 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H11 1 N11 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H54 1 C54 xxCONECT H55 1 O55 CONECT H51 1 N51 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H45 1 C45 xxCONECT H47 1 O47 CONECT H43 1 N43 CONECT H40 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET RAG 89 HETNAM RAG ARGIFIN FORMUL RAG C29 H41 N9 O10 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 xxCONECT 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 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 RAS 26 CONECT N10 3 C11 C9 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 2 C11 C13 CONECT C13 2 C12 H13 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 END HET RAS 26 HETSYN RAS RASAGILINE HETNAM RAS N-PROPARGYL-1(R)-AMINONDAN FORMUL RAS C12 H13 N1 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 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 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 RIBOFLAVIN; VITAMIN B2 HETNAM RBF RIBOFLAVINE FORMUL RBF C17 H20 N4 O6 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 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 xxCONECT 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 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 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 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 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 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 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 N 3 CA P HN CONECT CA 4 N C CB HA CONECT C 3 CA O N0 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 N0 3 C CA0 HN0 CONECT CA0 4 N0 C0 CB0 HA0 CONECT C0 3 CA0 O0 OXT CONECT O0 1 C0 CONECT CB0 4 CA0 CG0 HB01 HB02 CONECT CG0 3 CB0 CD3 CD4 CONECT CD3 3 CG0 NE1 HD3 CONECT CD4 3 CG0 CE2 CE3 CONECT NE1 3 CD3 CE2 HE1 CONECT CE2 3 CD4 NE1 CZ2 CONECT CE3 3 CD4 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C0 HXT 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 N O1 O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT HN 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 HN0 1 N0 CONECT HA0 1 CA0 CONECT HB01 1 CB0 CONECT HB02 1 CB0 CONECT HD3 1 CD3 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT 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 H2P 1 O2P 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 RE 1 END HET RE 1 HETNAM RE RHENIUM FORMUL RE Re1 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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' xxCONECT 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' xxCONECT HO1' 1 O14 END HET RGS 72 HETNAM RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE FORMUL RGS C20 H32 N6 O12 S2 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 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 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 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 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 xxCONECT 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 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 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 RIG 88 CONECT C1B 4 C0B H1B1 H1B2 H1B3 CONECT C0B 3 C1B O0C NH2 CONECT O0C 1 C0B CONECT NH2 3 C0B CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 2 CZ HNH1 CONECT NE 3 CZ CD HE CONECT CD 4 NE 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 CBO H CONECT CBO 3 N OBM CBP CONECT OBM 1 CBO CONECT C 3 CA O NAL CONECT O 1 C CONECT NAL 3 C CAR CAM CONECT CAR 4 NAL CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAM HAP1 HAP2 CONECT CAM 4 NAL CAP CAN HAM CONECT CAN 3 CAM OAO NAS CONECT OAO 1 CAN CONECT NAS 3 CAN CAT HAS CONECT CAT 4 NAS CAU CAW HAT CONECT CAU 3 CAT OAV NAZ CONECT OAV 1 CAU CONECT CAW 4 CAT CAX HAW1 HAW2 CONECT CAX 3 CAW OAY NAZ CONECT OAY 1 CAX CONECT NAZ 3 CAU CAX CBA CONECT CBA 4 NAZ CBD CBB HBA CONECT CBD 4 CBA CBE HBD1 HBD2 CONECT CBE 3 CBD CBG NBF CONECT CBG 3 CBE NBI HBG CONECT NBI 3 CBG CBH HBI CONECT CBH 3 NBI NBF HBH CONECT NBF 2 CBE CBH CONECT CBB 3 CBA OBC NBS CONECT OBC 1 CBB CONECT NBS 3 CBB CBP HBS CONECT CBP 4 CBO NBS CBQ HBP CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBN HBR1 HBR2 CONECT CBN 4 CBR CBJ HBN1 HBN2 CONECT CBJ 3 CBN OBL OBK CONECT OBL 2 CBJ HBL CONECT OBK 1 CBJ CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT HH2 1 NH2 CONECT HNH1 1 NH1 CONECT HE 1 NE 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 H 1 N 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 HAM 1 CAM CONECT HAS 1 NAS CONECT HAT 1 CAT CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBA 1 CBA CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBG 1 CBG CONECT HBI 1 NBI CONECT HBH 1 CBH CONECT HBS 1 NBS CONECT HBP 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBN1 1 CBN CONECT HBN2 1 CBN xxCONECT HBL 1 OBL END HET RIG 88 HETNAM RIG ARGADIN FORMUL RIG C29 H40 N10 O9 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 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 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 O2 C17 H4 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C16 H5 CONECT O3 2 C3 C4 CONECT C4 4 O3 C5 C9 H6 CONECT C5 4 C4 O4 C6 H7 CONECT O4 2 C5 H8 CONECT C6 4 C5 N1 C7 H9 CONECT N1 3 C6 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 N2 C9 H14 CONECT N2 3 C8 H15 H16 CONECT C9 4 C4 C8 O5 H17 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H18 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H19 CONECT C12 4 C11 N3 H20 H21 CONECT N3 3 C12 H22 H23 CONECT C13 4 C11 O7 C14 H24 CONECT O7 2 C13 H25 CONECT C14 4 C13 O8 C15 H26 CONECT O8 2 C14 H27 CONECT C15 4 C10 C14 N4 H28 CONECT N4 3 C15 H29 H30 CONECT C16 4 C3 O9 C17 H31 CONECT O9 2 C16 H32 CONECT C17 4 C2 C16 O10 H33 CONECT O10 2 C17 H34 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 O4 CONECT H9 1 C6 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 N2 CONECT H16 1 N2 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 N3 CONECT H23 1 N3 CONECT H24 1 C13 CONECT H25 1 O7 CONECT H26 1 C14 CONECT H27 1 O8 CONECT H28 1 C15 CONECT H29 1 N4 CONECT H30 1 N4 CONECT H31 1 C16 CONECT H32 1 O9 CONECT H33 1 C17 CONECT H34 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 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 N11 O24 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 C18 3 C19 N58 O61 CONECT C19 4 C18 N20 C62 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N74 O76 CONECT O24 1 C10 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 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 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 H19 1 C19 CONECT H20 1 N20 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 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 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 RL2 54 CONECT C1 3 O7 O6 C2 CONECT O7 1 C1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O8 C4 H31 CONECT O8 2 C3 HO8 CONECT C4 3 C3 O9 N5 CONECT O9 1 C4 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C12 C11 H101 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 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 C10 N20 O26 CONECT N20 3 C11 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 C24 H231 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT O26 1 C11 CONECT HO6 1 O6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO8 1 O8 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 H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 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 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 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 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 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 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 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 xxCONECT HO2 1 O12 END HET RMN 19 HETNAM RMN (R)-MANDELIC ACID FORMUL RMN C8 H8 O3 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 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 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 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 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 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 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 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 O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT N1 2 C2 C10 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9R H81 CONECT C9R 3 C8 C10 H91 CONECT C10 3 N1 C5 C9R CONECT N2 3 C1 C11 HN21 CONECT C11 4 N2 C12 C13 H111 CONECT C12 3 C11 O2 N4 CONECT O2 1 C12 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 O3 N3 CONECT O3 1 C14 CONECT N3 3 C14 HN31 HN32 CONECT C15 4 O4 C16 C24 H151 CONECT O4 2 C15 HO41 CONECT C16 4 C15 N4 C17 H161 CONECT N4 3 C12 C16 HN41 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H191 CONECT C20 3 C18 C22 H201 CONECT C21 3 C19 C23 H211 CONECT C22 3 C20 C23 H221 CONECT C23 3 C21 C22 H231 CONECT N5 3 C24 C25 C34 CONECT C24 4 C15 N5 H241 H242 CONECT C25 4 N5 C26 C27 H251 CONECT C26 3 C25 O5 N6 CONECT O5 1 C26 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 C29 C33 H281 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 C34 H331 CONECT C34 4 N5 C33 H341 H342 CONECT N6 3 C26 C35 HN61 CONECT C35 4 N6 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 H381 H382 H383 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9R CONECT HN21 1 N2 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H151 1 C15 CONECT HO41 1 O4 CONECT H161 1 C16 CONECT HN41 1 N4 CONECT H171 1 C17 CONECT H172 1 C17 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 H242 1 C24 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 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 H341 1 C34 CONECT H342 1 C34 CONECT HN61 1 N6 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 END HET ROC 99 HETSYN ROC SAQUINAVIR HETNAM ROC CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL-3(S HETNAM 2 ROC )-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL]-(4A HETNAM 3 ROC S)-ISOQUINOLINE-3(S)-CARBOXAMIDE FORMUL ROC C38 H50 N6 O5 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 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 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 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 RIBOSE-5-PHOSPHATE, PYRANOSE FORM FORMUL RP5 C5 H11 O8 P1 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 RU 1 END HET RU 1 HETNAM RU RUTHENIUM ION FORMUL RU Ru1 3+ 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 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 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 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 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 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 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 RX3 80 CONECT OXT 2 C24 HOXT CONECT C24 3 OXT O6 C23 CONECT O6 1 C24 CONECT C23 4 C24 C25 N2 H23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C28 C27 CONECT C28 3 C26 C30 C29 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C31 H33 CONECT C31 3 C33 C29 H31 CONECT C29 3 C28 C31 N3 CONECT N3 3 C29 C27 HN3 CONECT C27 3 C26 N3 H27 CONECT N2 3 C23 C19 HN2 CONECT C19 3 N2 O5 C18 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 P1 H17 CONECT P1 4 C17 O3 O4 C9 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT C9 4 P1 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C13 C12 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C14 H16 CONECT C14 3 C16 C12 H14 CONECT C12 3 C11 C14 H12 CONECT N1 3 C9 C1 HN1 CONECT C1 3 N1 O2 O1 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 C5 3 C3 C7 H5 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C6 H8 CONECT C6 3 C4 C8 H6 CONECT HOXT 1 OXT 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 H31 1 C31 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN2 1 N2 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 H17 1 C17 xxCONECT HO4 1 O4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN1 1 N1 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 H6 1 C6 END HET RX3 80 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 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 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 S 1 END HET S 1 HETNAM S SULFUR ATOM FORMUL S 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT HOH5 1 OH5 END HET S5H 68 HETNAM S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE FORMUL S5H C25 H38 O5 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 O OXT 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 H CONECT O 2 C HB CONECT OXT 1 C CONECT OT 1 CT CONECT CM 4 CT HMC1 HMC2 HMC3 CONECT SG 2 CB HSG CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 O CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HSG 1 SG END HET SC2 19 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 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 xxCONECT 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 xxCONECT HOS5 1 OS5 END HET SCD 97 HETNAM SCD SUCCINYL(CARBADETHIA)-COENZYME A FORMUL SCD C26 H42 N7 O19 P3 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 THIOCYSTEINE GROUP 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 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 xxCONECT 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 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 20 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 CZ CONECT CE 4 CZ HE1 HE2 HE3 CONECT CZ 4 SD CE HZ2 HZ3 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 HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ END HET SCS 20 HETNAM SCS S,S-ETHYLTHIOCYSTEINE FORMUL SCS C5 H11 N1 O1 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 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 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 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 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 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 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 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 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 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 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 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 HN11 HN12 CONECT CA 4 N CB CB2 HA1 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT CB2 4 CA OG2 HB21 HB22 CONECT OG2 2 CB2 HO21 CONECT HN11 1 N CONECT HN12 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HO21 1 OG2 END HET SEL 15 HETSYN SEL SERINOL HETNAM SEL 2-AMINO-1,3-PROPANEDIOL FORMUL SEL C3 H9 N1 O2 RESIDUE SEM 29 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O' H41 H42 CONECT O' 2 C4 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 H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 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 29 HETNAM SEM 3-AMINO-4-OXYBENZYL-2-BUTANONE FORMUL SEM C11 H15 N1 O2 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 2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE 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 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 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 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 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 HETNAM SFG ADENOSYL-ORNITHINE FORMUL SFG C15 H23 N7 O5 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 SANGLIFEHRIN A MACROCYCLE 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 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 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 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 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 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 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 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 HETNAM SHF LAEVULINIC ACID FORMUL SHF C5 H8 O3 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 xxCONECT 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 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 xxCONECT 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 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 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 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 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 xxCONECT HOH5 1 OH5 END HET SIH 65 HETNAM SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE FORMUL SIH C25 H34 O6 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 xxCONECT 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 SMA 79 CONECT C2 3 C3 C9 O1 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 O5 CONECT C5M 4 O5 H5M1 H5M2 H5M3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O7 CONECT C7M 4 O7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8A O8 CONECT C8A 3 C4A C8 O1 CONECT C9 4 C2 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C22 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 C24 H13 CONECT C14 4 C13 C15 O14 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 C26 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 O12 H231 H232 H233 CONECT C24 4 C13 H241 H242 H243 CONECT C25 4 O14 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 2 C2 C8A CONECT O4 1 C4 CONECT O5 2 C5 C5M CONECT O7 2 C7 C7M CONECT O8 2 C8 HO8 CONECT O12 2 C12 C23 CONECT O14 2 C14 C25 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 H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M 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 H17 1 C17 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 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 HO8 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 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 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 SOT 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 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S HS1 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 HS1 1 S END HET SOT 18 HETNAM SOT N-HYDROSULFONYLMORPHOLINE FORMUL SOT C4 H9 N1 O3 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 xxCONECT 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 xxCONECT 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 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 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 xxCONECT 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 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 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 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 14 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 4 C4 O1S O2S HS1 CONECT O1S 1 S CONECT O2S 1 S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS1 1 S END HET SPY 14 HETNAM SPY 4-HYDROSULFONYLPYRIDINE FORMUL SPY C5 H5 N1 O2 S1 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 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 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 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 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 xxCONECT H4A 1 O4A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA xxCONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB xxCONECT H4B 1 O4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB xxCONECT H2B 1 O2B CONECT HCD1 1 CDC CONECT HCD2 1 CDC xxCONECT H4C 1 O4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC xxCONECT H2C 1 O2C CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD xxCONECT H2D 1 O2D CONECT HDD1 1 CDD CONECT HDD2 1 CDD xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 xxCONECT H66 1 O66 xxCONECT 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 HETSYN SWF 4-HYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE HETNAM SWF S-WARFARIN FORMUL SWF C19 H16 O4 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 SX 2 CONECT S 1 O CONECT O 1 S END HET SX 2 HETNAM SX SULFUR OXIDE FORMUL SX O1 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 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 xxCONECT 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 SYB 140 CONECT N1 3 C1 C38 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 H41 H42A H43A CONECT N2 3 C2 C5 C9 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 O2 N3 CONECT O2 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N2 C8 H91 H92 CONECT N3 3 C6 C10 C12 CONECT C10 4 N3 C11 C13 H2 CONECT C11 3 C10 O3 N5 CONECT O3 1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT C13 4 C10 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 N4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N4 3 C17 C20 C21 CONECT C20 4 N4 H201 H202 H203 CONECT C21 4 N4 H211 H212 H213 CONECT N5 3 C11 C22 C24 CONECT C22 4 N5 C23 C27 H22 CONECT C23 3 C22 O4 N6 CONECT O4 1 C23 CONECT C24 4 N5 C25 H241 H242 CONECT C25 4 C24 C26 C81 H25 CONECT C26 3 C25 C27 O5 CONECT C27 4 C22 C26 H271 H272 CONECT O5 1 C26 CONECT N6 3 C23 C28 HN6 CONECT C28 4 N6 C29 C30 H28 CONECT C29 3 C28 O6 O7 CONECT O6 1 C29 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 O7 2 C29 C36 CONECT C36 4 O7 C37 C39 H36 CONECT C37 4 C36 C38 N7 H37 CONECT C38 3 N1 C37 O8 CONECT O8 1 C38 CONECT C39 4 C36 H391 H392 H393 CONECT N7 3 C37 C40 HN7 CONECT C40 3 N7 O9 C41 CONECT O9 1 C40 CONECT C41 3 C40 N8 C45 CONECT N8 2 C41 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 O10 CONECT O10 2 C45 H10 CONECT C81 4 C25 S81 H811 H812 CONECT S81 2 C81 C97 CONECT N91 3 C91 C95 C96 CONECT C91 4 N91 C92 H911 H912 CONECT C92 4 C91 C93 H921 H922 CONECT C93 4 C92 C94 C97 H93 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 N91 C94 H951 H952 CONECT C96 4 N91 C97 H961 H962 CONECT C97 4 S81 C93 C96 H97 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 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 H2 1 C10 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 H16 1 C16 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 H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN6 1 N6 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 H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN7 1 N7 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H10 1 O10 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H93 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 H97 1 C97 END HET SYB 140 HETSYN SYB QUINUPRISTIN HETNAM SYB 4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5 HETNAM 2 SYB R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]- HETNAM 3 SYB 4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN FORMUL SYB C53 H67 N9 O10 S1 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 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 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 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 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 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 T19 76 CONECT C1 4 C3 H11A H12 H13 CONECT C2 4 C3 H21 H22A H23A CONECT C3 4 C1 C2 C4 H3 CONECT C4 4 C3 B N5 H4 CONECT B 3 C4 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N5 3 C4 C6 HN5 CONECT O6 1 C6 CONECT C6 3 N5 O6 C7 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 C7 C7C C9 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 C21 C31 H11 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 C31 3 C11 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 N12 3 C10 C13 HN2 CONECT O13 1 C13 CONECT C13 3 N12 O13 O14 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 H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN5 1 N5 CONECT H7A 1 C7A CONECT H7B 1 C7B CONECT H7C 1 C7C CONECT H10 1 C10 CONECT H11 1 C11 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 HN2 1 N12 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 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 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 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 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 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 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 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 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' CB' HA'1 HA'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CD' CB' 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 HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT HB'1 1 CB' CONECT HB'2 1 CB' 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 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 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 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 C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 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 C8 C8C C10 CONECT C10 3 N9 O10 C11 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 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 HA8 1 C8A CONECT HB8 1 C8B CONECT HC8 1 C8C 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 HETSYN TA6 6-O-PHOSPHONO-BETA-L-TAGATOFURANOSE HETNAM TA6 TAGATOSE-6-PHOSPHATE FORMUL TA6 C6 H13 O9 P1 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 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 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 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 PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1 CONECT O2G 1 PG CONECT O3G 2 PG HO3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5' CONECT S1A 1 PA CONECT O2A 2 PA HO4 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 N3 2 C2 C4 CONECT C4 3 N9 C5 N3 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 H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 xxCONECT HO1 1 O1G xxCONECT HO2 1 O2B xxCONECT HO3 1 O3G xxCONECT HO4 1 O2A 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 xxCONECT 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 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 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 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 T-BUTYL GLYCINE 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 xxCONECT 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 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 1 TA5 CONECT BR7 2 TA4 TA5 CONECT BR8 2 TA4 TA6 CONECT BR9 2 TA2 TA4 CONECT BRA 2 TA2 TA4 CONECT BRB 2 TA5 TA6 CONECT BRC 2 TA2 TA6 END HET TBR 18 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 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 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 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 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 TCH 80 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 HO2 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 N24 O24 CONECT N24 3 C24 C25 HN4 CONECT O24 1 C24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 S26 H261 H262 CONECT S26 4 C26 O1S O2S O3S CONECT O1S 1 S26 CONECT O2S 1 S26 CONECT O3S 2 S26 HOS 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 HO2 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 HN4 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HOS 1 O3S END HET TCH 80 HETNAM TCH TAUROCHOLIC ACID FORMUL TCH C26 H45 N1 O7 S1 RESIDUE TCK 42 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 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 H6 CONECT C7 3 C5 C6 S CONECT S 4 C7 OS1 OS2 N CONECT OS1 1 S CONECT OS2 1 S CONECT N 3 S CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O C8 CONECT O 1 C CONECT C8 4 C H81 H82 H83 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 HNZ1 HNZ2 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 HN 1 N CONECT HA 1 CA CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 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 HNZ1 1 NZ CONECT HNZ2 1 NZ END HET TCK 42 HETNAM TCK N-TOSYL-L-LYSINYL METHYL KETONE FORMUL TCK C14 H22 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 42 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 HA CONECT C2 3 C1 O1 OXT CONECT O1 1 C2 CONECT C3 4 C1 C4 HB1 HB2 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 C7 HQ3 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H4 CONECT C8 3 C7 N2 C18 CONECT N2 3 C8 C9 HQ5 CONECT C9 4 N2 C10 C11 HA1 CONECT C10 4 C9 C11 HT21 HT22 CONECT C11 4 C9 C10 C12 HA3 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 HT5 CONECT C14 3 C13 C15 HT6 CONECT C15 3 C14 C16 HT7 CONECT C16 3 C15 C17 HT8 CONECT C17 3 C12 C16 HT9 CONECT C18 3 C4 C8 HQ6 CONECT OXT 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HA 1 C1 CONECT HB1 1 C3 CONECT HB2 1 C3 CONECT HQ3 1 C6 CONECT H4 1 O4 CONECT HQ5 1 N2 CONECT HA1 1 C9 CONECT HT21 1 C10 CONECT HT22 1 C10 CONECT HA3 1 C11 CONECT HT5 1 C13 CONECT HT6 1 C14 CONECT HT7 1 C15 CONECT HT8 1 C16 CONECT HT9 1 C17 CONECT HQ6 1 C18 END HET TCQ 42 HETNAM TCQ 3-((3E)-4-(HYDROXYMETHYL)-6-OXO-3-{[(1S,2R)-2-PHENYLCYC HETNAM 2 TCQ LOPROPYL]IMINO}CYCLOHEXA-1,4-DIEN-1-YL)ALANINE FORMUL TCQ C18 H18 N2 O4 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 O2 O1 CONECT O2 2 C HO2 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 HO2 1 O2 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 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 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 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 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 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 xxCONECT 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 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 TE 1 END HET TE 1 HETNAM TE TELLURIUM FORMUL TE Te1 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 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 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 xxCONECT 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 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 xxCONECT 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 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 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 TRIFLUOROACETYL GROUP 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 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 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 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 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 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 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 THAPSINGARGIN 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 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 xxCONECT 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 xxCONECT 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 xxCONECT H23E 1 OEN xxCONECT 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 xxCONECT HT3 1 OT3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 xxCONECT HF2 1 OF2 CONECT HF21 1 CF2 CONECT HF22 1 CF2 xxCONECT 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 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 xxCONECT 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 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 HETSYN THJ THIOSULFATE HETNAM THJ TETRATHIONATE 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 xxCONECT 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 14 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 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 S1 CONECT S1 2 C1 C7 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET THZ 14 HETNAM THZ BENZOTHIAZOLE FORMUL THZ C7 H5 N1 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT HO2 1 O2A xxCONECT HO4 1 O4A xxCONECT 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 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 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 55 CONECT N42 3 C41 C43 H42 CONECT C41 3 N42 O4A O41 CONECT O4A 1 C41 CONECT O41 2 C41 C4 CONECT C4 4 O41 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C1 4 C6 O11 C11 C2 CONECT O11 2 C1 C11 CONECT C11 4 C1 O11 H111 H112 CONECT C2 4 C1 C3 C21 H2 CONECT C3 4 C4 C2 O31 H3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H311 H312 H313 CONECT C21 4 C2 O2A C22 C2A CONECT O2A 2 C21 C22 CONECT C22 4 C21 O2A C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2B 4 C25 H2B1 H2B2 H2B3 CONECT C2C 4 C25 H2C1 H2C2 H2C3 CONECT C2A 4 C21 H2A1 H2A2 H2A3 CONECT C43 3 N42 O4B C44 CONECT O4B 1 C43 CONECT C44 4 C43 CL4 H441 H442 CONECT CL4 1 C44 CONECT H42 1 N42 CONECT H4 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 H2 1 C2 CONECT H3 1 C3 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 H24 1 C24 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 H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H441 1 C44 CONECT H442 1 C44 END HET TN4 55 HETSYN TN4 TNP-470 HETNAM TN4 (CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[ HETNAM 2 TN4 (2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXAS HETNAM 3 TN4 PIRO[2.5]OCT-6-YL ESTER FORMUL TN4 C19 H28 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 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 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 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 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 26 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' 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 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 TOE 26 HETNAM TOE 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL FORMUL TOE C7 H15 O4 1- 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 xxCONECT 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 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 xxCONECT 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 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 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 NE1 HD1 CONECT NE1 3 CD1 CE2 O1 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 HZ2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT O2 2 O1 HO2 CONECT O1 2 NE1 O2 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 HO2 1 O2 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TOX 30 HETSYN TOX 1-HYDROPEROXY-L-TRYPTOPHAN HETNAM TOX 2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL FORMUL TOX C11 H14 N2 O3 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 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 xxCONECT H271 1 O27 xxCONECT 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 xxCONECT H271 1 O27 xxCONECT H281 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 xxCONECT 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 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 H 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 2 N C CONECT H2 1 N CONECT HA 1 CA 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 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 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' 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 1 PB 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 END HET TPP 44 HETNAM TPP THIAMINE DIPHOSPHATE FORMUL TPP C12 H18 N4 O7 P2 S1 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 39 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 1 P1 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 END HET TPS 39 HETNAM TPS THIAMIN PHOSPHATE FORMUL TPS C12 H17 N4 O4 P1 S1 RESIDUE TPT 30 CONECT PT1 3 N1 N2 N3 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 END HET TPT 30 HETNAM TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II) FORMUL TPT C15 H11 N3 Pt1 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 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 TQD 66 CONECT C2D 4 N1' N2' N3' H2' CONECT C4D 4 C4A N3' N4' H4D CONECT C4A 4 C4D C5D C8A H4A 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 4 C4A C8 N1' H8A CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT C1' 4 C2' C6' N9' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C4' 4 C3' C5' O4' H4' CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C5' 4 C4' C6' O5' H5' CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N1' 3 C2D C8A H1D CONECT N2' 3 C2D H2A1 H2A2 CONECT N3' 3 C2D C4D H3D 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 H4D 1 C4D CONECT H4A 1 C4A 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 H8A 1 C8A CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H4' 1 C4' CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H5' 1 C5' CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1D 1 N1' CONECT H2A1 1 N2' CONECT H2A2 1 N2' CONECT H3D 1 N3' 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 66 HETNAM TQD 6-{[METHYL(3,4,5-TRIMETHOXYCYCLOHEXYL)AMINO]METHYL}DECA HETNAM 2 TQD HYDROQUINAZOLINE-2,4-DIAMINE FORMUL TQD C19 H39 N5 O3 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 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 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 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 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 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 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 17 CONECT S 4 O1S O2S C HS1 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 HS1 1 S END HET TSM 17 HETNAM TSM 2-HYDROSULFONYL-2-METHYLPROPANE FORMUL TSM C4 H10 O2 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 SULFONATED 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT HO1 1 O21 xxCONECT 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 UAP 23 CONECT C1 4 C2 O5 H11 H12 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 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 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET UAP 23 HETNAM UAP 1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID FORMUL UAP C6 H8 O8 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 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 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 xxCONECT 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 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 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 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 UD2 66 HETNAM UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE FORMUL UD2 C17 H27 N3 O17 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 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 xxCONECT 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 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 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 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 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 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 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' xxCONECT 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 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 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 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' xxCONECT 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 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 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 UNX 1 END HET UNX 1 HETNAM UNX UNKNOWN ATOM OR ION FORMUL UNX X1 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 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 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 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 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 UBIQUINONE-10 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 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 xxCONECT HO1 1 O11 xxCONECT 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 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 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 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 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 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 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 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 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 V 1 END HET V 1 HETNAM V VANADIUM ION FORMUL V V1 3+ 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 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 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 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 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 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 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 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 VAG 133 CONECT C1 4 N2 H11A H12 H13 CONECT N2 4 C1 C3 HN21 HN22 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT N10 3 C4 C11 HN0 CONECT C11 4 N10 C14 C12 H11 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 O22 C20 CONECT O22 2 C21 C40 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT N24 3 C12 C25 HN4 CONECT C25 4 N24 C28 C26 H25 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 HN11 HN12 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN3 CONECT C33 4 N32 C36 C34 H33 CONECT C36 3 C33 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C40 3 O22 C38 C41 CONECT C41 3 C40 O42 C39 CONECT O42 2 C41 H42 CONECT C39 3 C41 C37 O66 CONECT C37 3 C36 C39 H37 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT N43 3 C34 C44 HN43 CONECT C44 4 N43 C47 C45 H44 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C52 C73 CONECT C52 3 C50 O53 C51 CONECT O53 2 C52 HO3 CONECT C51 3 C52 C49 H51 CONECT C49 3 C47 C51 H49 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 HN5 CONECT C55 4 N54 C58 C56 H55 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 HO9 CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 O66 C64 CONECT O66 2 C39 C65 CONECT C64 3 C65 CL6 C62 CONECT CL6 1 C64 CONECT C62 3 C60 C64 H62 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT N68 3 C56 C69 HN8 CONECT C69 4 N68 C72 C70 H69 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 HO7 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 HO8 CONECT C74 3 C72 C77 H74 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT O80 2 C70 HO0 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H61A 1 C6 CONECT H62A 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 HN0 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO5 1 O15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN4 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N31 CONECT HN12 1 N31 CONECT HN3 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H42 1 O42 CONECT H37 1 C37 CONECT HN43 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT HO3 1 O53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT HN5 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT HO9 1 O59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT HN8 1 N68 CONECT H69 1 C69 CONECT HO7 1 O79 CONECT H76 1 C76 CONECT HO8 1 O78 CONECT H74 1 C74 xxCONECT HO0 1 O80 END HET VAG 133 HETNAM VAG VANCOMYCIN AGLYCON FORMUL VAG C53 H53 Cl2 N8 O17 1+ 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 VAN 178 CONECT C1 4 N2 H11A H12 H13 CONECT N2 4 C1 C3 HN21 HN22 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT N10 3 C4 C11 HN0 CONECT C11 4 N10 C14 C12 H11 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 O22 C20 CONECT O22 2 C21 C40 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT N24 3 C12 C25 HN4 CONECT C25 4 N24 C28 C26 H25 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 HN11 HN12 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN3 CONECT C33 4 N32 C36 C34 H33 CONECT C36 3 C33 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C40 3 O22 C38 C41 CONECT C41 3 C40 O42 C39 CONECT O42 2 C41 C1' CONECT C39 3 C41 C37 O66 CONECT C37 3 C36 C39 H37 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT N43 3 C34 C44 HN43 CONECT C44 4 N43 C47 C45 H44 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C52 C73 CONECT C52 3 C50 O53 C51 CONECT O53 2 C52 HO3 CONECT C51 3 C52 C49 H51 CONECT C49 3 C47 C51 H49 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 HN5 CONECT C55 4 N54 C58 C56 H55 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 HO9 CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 O66 C64 CONECT O66 2 C39 C65 CONECT C64 3 C65 CL6 C62 CONECT CL6 1 C64 CONECT C62 3 C60 C64 H62 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT N68 3 C56 C69 HN8 CONECT C69 4 N68 C72 C70 H69 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 HO7 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 HO8 CONECT C74 3 C72 C77 H74 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT O80 2 C70 HO0 CONECT C1' 4 O42 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1B 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 C1B 4 O2' C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B N3' C3M C4B CONECT N3' 4 C3B HN31 HN32 HN33 CONECT C3M 4 C3B H3M1 H3M2 H3M3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4A CONECT C5B 4 C4B O5B C5M H5B CONECT O5B 2 C1B C5B CONECT C5M 4 C5B H5M1 H5M2 H5M3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H61A 1 C6 CONECT H62A 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 HN0 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO5 1 O15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN4 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N31 CONECT HN12 1 N31 CONECT HN3 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H37 1 C37 CONECT HN43 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT HO3 1 O53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT HN5 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT HO9 1 O59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT HN8 1 N68 CONECT H69 1 C69 CONECT HO7 1 O79 CONECT H76 1 C76 CONECT HO8 1 O78 CONECT H74 1 C74 xxCONECT HO0 1 O80 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 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4B 1 C4B CONECT HO4A 1 O4B CONECT H5B 1 C5B CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET VAN 178 HETNAM VAN VANCOMYCIN FORMUL VAN C66 H77 Cl2 N9 O24 2+ RESIDUE VAS 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C C1' H2 CONECT C 3 C2 O H CONECT O 1 C CONECT C1' 4 C2 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H 1 C 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 VAS 19 HETNAM VAS 2,3-DIMETHYL-BUTYRALDEHYDE FORMUL VAS C6 H12 O1 RESIDUE VAX 202 CONECT C1 4 N2 H11A H12 H13 CONECT N2 4 C1 C3 HN21 HN22 CONECT C3 4 N2 C6 C4 H3 CONECT C6 4 C3 C7 H61A H62A CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81A H82 H83A CONECT C9 4 C7 H91 H92 H93 CONECT C4 3 C3 O5 N10 CONECT O5 1 C4 CONECT N10 3 C4 C11 HN0 CONECT C11 4 N10 C14 C12 H11 CONECT C14 4 C11 O15 C16 H14 CONECT O15 2 C14 HO5 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 O22 C20 CONECT O22 2 C21 C40 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT C12 3 C11 O13 N24 CONECT O13 1 C12 CONECT N24 3 C12 C25 HN4 CONECT C25 4 N24 C28 C26 H25 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 HN11 HN12 CONECT C26 3 C25 O27 N32 CONECT O27 1 C26 CONECT N32 3 C26 C33 HN2 CONECT C33 4 N32 C36 C34 H33 CONECT C36 3 C33 C38 C37 CONECT C38 3 C36 C40 H38 CONECT C40 3 O22 C38 C41 CONECT C41 3 C40 O42 C39 CONECT O42 2 C41 C1' CONECT C39 3 C41 C37 O66 CONECT C37 3 C36 C39 H37 CONECT C34 3 C33 O35 N43 CONECT O35 1 C34 CONECT N43 3 C34 C44 HN3 CONECT C44 4 N43 C47 C45 H44 CONECT C47 3 C44 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C52 C73 CONECT C52 3 C50 O53 C51 CONECT O53 2 C52 HO3 CONECT C51 3 C52 C49 H51 CONECT C49 3 C47 C51 H49 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 HN5 CONECT C55 4 N54 C58 C56 H55 CONECT C58 4 C55 O59 C60 H58 CONECT O59 2 C58 C81 CONECT C60 3 C58 C61 C62 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 O66 C64 CONECT O66 2 C39 C65 CONECT C64 3 C65 CL6 C62 CONECT CL6 1 C64 CONECT C62 3 C60 C64 H62 CONECT C56 3 C55 O57 N68 CONECT O57 1 C56 CONECT N68 3 C56 C69 HN8 CONECT C69 4 N68 C72 C70 H69 CONECT C72 3 C69 C73 C74 CONECT C73 3 C50 C72 C75 CONECT C75 3 C73 O79 C76 CONECT O79 2 C75 HO7 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 O78 C74 CONECT O78 2 C77 HO8 CONECT C74 3 C72 C77 H74 CONECT C70 3 C69 O71 O80 CONECT O71 1 C70 CONECT O80 2 C70 HO0 CONECT C81 4 O59 O82 C90 H81 CONECT O82 2 C81 C83 CONECT C83 4 O82 C84 C85 H83 CONECT C84 4 C83 H841 H842 H843 CONECT C85 4 C83 O86 C87 H85 CONECT O86 2 C85 HO6 CONECT C87 4 C85 N88 C89 C90 CONECT N88 4 C87 HN81 HN82 HN83 CONECT C89 4 C87 H891 H892 H893 CONECT C90 4 C81 C87 H901 H902 CONECT C1' 4 O42 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1B 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 C1B 4 O2' C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B N3' C3M C4B CONECT N3' 4 C3B HN31 HN32 HN33 CONECT C3M 4 C3B H3M1 H3M2 H3M3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4A CONECT C5B 4 C4B O5B C5M H5B CONECT O5B 2 C1B C5B CONECT C5M 4 C5B H5M1 H5M2 H5M3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H7 1 C7 CONECT H81A 1 C8 CONECT H82 1 C8 CONECT H83A 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN0 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO5 1 O15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN4 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N31 CONECT HN12 1 N31 CONECT HN2 1 N32 CONECT H33 1 C33 CONECT H38 1 C38 CONECT H37 1 C37 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H48 1 C48 CONECT HO3 1 O53 CONECT H51 1 C51 CONECT H49 1 C49 CONECT HN5 1 N54 CONECT H55 1 C55 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT HN8 1 N68 CONECT H69 1 C69 CONECT HO7 1 O79 CONECT H76 1 C76 CONECT HO8 1 O78 CONECT H74 1 C74 xxCONECT HO0 1 O80 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H85 1 C85 CONECT HO6 1 O86 CONECT HN81 1 N88 CONECT HN82 1 N88 CONECT HN83 1 N88 CONECT H891 1 C89 CONECT H892 1 C89 CONECT H893 1 C89 CONECT H901 1 C90 CONECT H902 1 C90 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 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4B 1 C4B CONECT HO4A 1 O4B CONECT H5B 1 C5B CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET VAX 202 HETNAM VAX 4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN FORMUL VAX C73 H91 Cl2 N10 O26 3+ 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 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 VDL 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CH2 3 CA OH O CONECT OH 2 CH2 HO CONECT O 1 CH2 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 HO 1 OH 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 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 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 xxCONECT 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 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 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 xxCONECT 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 xxCONECT HO23 1 O23 xxCONECT 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 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 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 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 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 CH2 HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CH2 3 CA OH O CONECT OH 2 CH2 HO CONECT O 1 CH2 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 HO 1 OH 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 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 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 HETNAM VNL 4-HYDROXY-3-METHOXYBENZOATE FORMUL VNL C8 H7 O4 1- RESIDUE VNP 46 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3A O1B N3B CONECT O3A 1 PB CONECT O1B 2 PB H1B CONECT N3B 3 PB PG H3B CONECT PG 4 N3B O2G O1G O1 CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O1 2 PG 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 H2B 1 O2B xxCONECT H1B 1 O1B CONECT H3B 1 N3B xxCONECT H1G 1 O1G 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 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 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 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 VRS 109 CONECT N1 3 C1 C38 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 H41 H42A H43A CONECT N2 3 C2 C5 C9 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 O2 N3 CONECT O2 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N2 C8 H91 H92 CONECT N3 3 C6 C10 C12 CONECT C10 4 N3 C11 C13 H2 CONECT C11 3 C10 O3 N5 CONECT O3 1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT C13 4 C10 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 N5 3 C11 C22 C24 CONECT C22 4 N5 C23 C27 H22 CONECT C23 3 C22 O4 N6 CONECT O4 1 C23 CONECT C24 4 N5 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 C27 O5 CONECT C27 4 C22 C26 H271 H272 CONECT O5 1 C26 CONECT N6 3 C23 C28 HN6 CONECT C28 4 N6 C29 C30 H28 CONECT C29 3 C28 O6 O7 CONECT O6 1 C29 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 O7 2 C29 C36 CONECT C36 4 O7 C37 C39 H36 CONECT C37 4 C36 C38 N7 H37 CONECT C38 3 N1 C37 O8 CONECT O8 1 C38 CONECT C39 4 C36 H391 H392 H393 CONECT N7 3 C37 C40 HN7 CONECT C40 3 N7 O9 C41 CONECT O9 1 C40 CONECT C41 3 C40 N8 C45 CONECT N8 2 C41 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 O10 CONECT O10 2 C45 H10 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 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 H2 1 C10 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 H16 1 C16 CONECT H17 1 C17 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 HN6 1 N6 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 H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN7 1 N7 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H10 1 O10 END HET VRS 109 HETSYN VRS N-[(6R,9S,10R,13S,15AS,22S,24AS)-22-BENZYL-6-ETHYL-10,2 HETSYN 2 VRS 3-DIMETHYL-5,8,12,15,17,21,24-HEPTAOXO-13-PHENYLDOCOSAH HETSYN 3 VRS YDRO-12H-PYRIDO[2,1-F]PYRROLO[2,1-L][1,4,7,10,13,16]OXA HETSYN 4 VRS PENTAAZACYCLONONADECIN-9-YL]-3-HYDROXYPYRIDINE-2-CARBOX HETSYN 5 VRS AMIDE HETNAM VRS VIRGINIAMYCIN S1 FORMUL VRS C43 H49 N7 O10 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 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 VSC 79 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 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 N21 C14 H131 CONECT N21 3 C13 C22 H21 CONECT C22 3 N21 O24 O23 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C26 C30 H311 CONECT O23 1 C22 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 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 H131 1 C13 CONECT H21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 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 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 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 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 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 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 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 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 VANILLATE FORMUL VXX C9 H10 O4 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 xxCONECT 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 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 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 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 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 xxCONECT 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 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 WAC 59 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 4 N7 C9 C10 H8 CONECT C9 4 C4 C8 C13 H9 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 H8 1 C8 CONECT H9 1 C9 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 59 HETNAM WAC N-{3-[(7AR,12AS,12BS)-7-OXO-1,3,4,6,7,7A,12A,12B-OCTAHY HETNAM 2 WAC DROINDOLO[2,3-A]QUINOLIZIN-12(2H)-YL]PROPYL}PROPANE-2-S HETNAM 3 WAC ULFONAMIDE FORMUL WAC C21 H31 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 2 C3 HO3 CONECT OXT 1 C3 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 HO3 1 O3 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 xxCONECT H25 1 O25 END HET XED 46 HETNAM XED DEXTROFLOXACINE FORMUL XED C18 H20 F1 N3 O4 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 36 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 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 2 CG2 CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 HE2 CONECT CD2 3 CG2 NE2 HD2 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 H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HD2 1 CD2 END HET XXY 36 HETSYN XXY CHROMOPHORE THR-HIS-GLY HETNAM XXY 4-((1H-IMIDAZOL-4-YL)METHYL)-2-(1-AMINO-2-HYDROXYPROPYL HETNAM 2 XXY )-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE FORMUL XXY C12 H16 N5 O3 1- 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 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 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 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 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 Y1 1 END HET Y1 1 HETNAM Y1 YTTRIUM ION FORMUL Y1 Y1 2+ 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 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 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 YB 1 END HET YB 1 HETNAM YB YTTERBIUM (III) ION FORMUL YB Yb1 3+ 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 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 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 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 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 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 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 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 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 xxCONECT 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 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 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 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 xxCONECT 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 YT3 1 END HET YT3 1 HETNAM YT3 YTTRIUM (III) ION FORMUL YT3 Y1 3+ 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-[(METHYLAMINO)CARBONYL]-3-[4-(PHOSPHON HETNAM 2 YVN OOXY)PHENYL]CYCLOPROPYL}CARBONYL)-L-VALYL-L-ASPARTAMIDE FORMUL YVN C21 H30 N5 O9 P1 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 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 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 HETNAM Z ZEBULARINE FORMUL Z C9 H13 N2 O7 P1 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 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 xxCONECT 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 (2Z)-2-METHYL-4-(9H-PURIN-6-YLAMINO)-2-BUTEN-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 xxCONECT 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 xxCONECT 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 xxCONECT 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 xxCONECT 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 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 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 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 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 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 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 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 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 xxCONECT 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 xxCONECT 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 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 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 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 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 C1 3 O2 C3 H11 CONECT O2 1 C1 CONECT C3 4 C1 C4 N7 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N14 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C10 C13 C15 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 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 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 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 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 ZPR 46 HETSYN ZPR Z-PRO-PROLINAL HETNAM ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL FORMUL ZPR C18 H22 N2 O4 RESIDUE ZRA 56 CONECT C1 3 N1 O1 O2 CONECT C2 4 C3 O2 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 N2 O CONECT CA2 4 CB2 CT N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CT 3 CA2 CM OT CONECT CM 4 CT HM1 HM2 HM3 CONECT N1 3 C1 CA1 HN1 CONECT N2 3 C CA2 HN2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT O 1 C CONECT OT 1 CT 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 HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N1 CONECT HN2 1 N2 END HET ZRA 56 HETNAM ZRA BENZOYL-ARGININE-ALANINE-METHYL KETONE FORMUL ZRA C18 H29 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 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 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 ZYA 52 CONECT C1 3 N1 O1 O2 CONECT C2 4 C3 O2 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 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 C 3 CA1 N2 O CONECT CA2 4 CB2 CT N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CT 3 CA2 CM OT CONECT CM 4 CT HM1 HM2 HM3 CONECT N1 3 C1 CA1 HN1 CONECT N2 3 C CA2 HN2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT OH 2 CZ HO CONECT O 1 C CONECT OT 1 CT 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 HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO 1 OH END HET ZYA 52 HETNAM ZYA BENZOYL-TYROSINE-ALANINE-METHYL KETONE FORMUL ZYA C21 H24 N2 O5 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 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 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