RESIDUE 000 9 CONECT C 3 O OA OXT CONECT O 1 C CONECT OA 2 C CB CONECT CB 4 OA HB HBA HBB CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HXT 1 OXT END HET 000 9 HETNAM 000 methyl hydrogen carbonate FORMUL 000 C2 H4 O3 RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 H061 CONECT O03 2 C03 C07 CONECT C07 4 O03 H071 H072 H073 CONECT O04 2 C04 C08 CONECT C08 4 O04 H081 H082 H083 CONECT O05 2 C05 C09 CONECT C09 4 O05 H091 H092 H093 CONECT C10 4 C01 F10 F11 C11 CONECT F10 1 C10 CONECT F11 1 C10 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C12 C16 CONECT C12 4 N12 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N12 C15 C17 H161 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 H231 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT H021 1 C02 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP HETNAM 2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR HETNAM 3 001 OPYL)-BUTYL ESTER FORMUL 001 C35 H42 F2 N2 O6 RESIDUE 002 67 CONECT C1 4 C2 C6 N3 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 N3 C22 O4 CONECT C6 3 C1 O6 N2 CONECT C7 4 C8 C11 N2 H7 CONECT C8 4 C7 C13 H81 H82 CONECT C9 3 C10 N1 O3 CONECT C10 4 C9 C22 H101 H102 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 H121 H122 H123 CONECT N3 3 C1 C5 HN3 CONECT O6 1 C6 CONECT O1 1 C11 CONECT O2 2 N1 HO2 CONECT C13 4 C8 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 H231 H232 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT HO2 1 O2 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL HETNAM 2 002 EUCYL-L-LEUCINE FORMUL 002 C23 H35 N3 O6 RESIDUE 003 58 CONECT C2 3 O11 N3 N1 CONECT O11 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H7C1 H7C2 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C14 3 N15 C17 C5 CONECT C17 3 C14 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C5 3 C4 C14 C6 CONECT C6 3 C5 O13 N1 CONECT O13 1 C6 CONECT N1 3 C2 C6 C12 CONECT C12 4 N1 H121 H122 H123 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3 HETNAM 2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D HETNAM 3 003 IONE FORMUL 003 C26 H25 N5 O2 RESIDUE 004 20 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 3 CA CG1 CG2 CONECT CE 3 CD1 CD2 HE CONECT CD1 3 CE CG1 HD1 CONECT CD2 3 CE CG2 HD2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HE 1 CE CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET 004 20 HETSYN 004 L-Phenylglycine HETNAM 004 (2S)-amino(phenyl)ethanoic acid FORMUL 004 C8 H9 N1 O2 RESIDUE 005 27 CONECT C 3 O CA OXT CONECT N 3 CB1 HN HNA CONECT O 1 C CONECT CA 4 C CB1 OB2 HA CONECT CD 3 CG CE1 CE2 CONECT CG 4 CD CB1 HG HGA CONECT CH 3 CZ1 CZ2 HH CONECT CB1 4 N CA CG HB1 CONECT OB2 2 CA HOB2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CH CE1 HZ1 CONECT CZ2 3 CH CE2 HZ2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HB1 1 CB1 CONECT HOB2 1 OB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 005 27 HETNAM 005 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 005 C10 H13 N1 O3 RESIDUE 006 86 CONECT N2 3 C20 C48 HN2 CONECT C20 4 N2 C21 C28 H20 CONECT O20 2 C28 HO20 CONECT C21 4 C20 C22 H21 H21A CONECT O21 1 C29 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C20 O20 C29 H28 CONECT C29 3 O21 C28 N50 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 C41 C47 H40 CONECT O40 1 C48 CONECT C41 3 C40 C42 H41 CONECT O41 2 C45 C49 CONECT C42 3 C41 C43 C45 CONECT C43 4 C42 H43 H43A H43B CONECT C44 4 C46 H44 H44A H44B CONECT C45 3 O41 C42 C46 CONECT C46 3 C44 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C48 3 N2 O40 C49 CONECT C49 4 O41 C48 H49 H49A CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C29 C50 C54 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 END HET 006 86 HETSYN 006 KNI-10006 HETNAM 006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 006 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 006 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 006 rboxamide FORMUL 006 C35 H41 N3 O6 S1 RESIDUE 007 30 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C3 C4 H5C1 H5C2 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 007 30 HETSYN 007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE HETNAM 007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE FORMUL 007 C12 H17 N1 RESIDUE 008 48 CONECT F7 1 C1 CONECT C1 3 F7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C8 4 C6 C9 H8C1 H8C2 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 3 C19 C20 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C17 3 C18 C23 C16 CONECT C23 3 C22 C17 H23 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H261 1 N26 CONECT H262 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4 HETNAM 2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 F1 N3 O2 RESIDUE 009 88 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 C51 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C43 CONECT C42 3 C41 C45 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C43 C46 H44 CONECT C45 3 C42 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C51 4 C30 C56 H51 H51A CONECT C52 3 C53 C57 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 C57 CONECT C57 3 C52 C56 H57 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 END HET 009 88 HETNAM 009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylam HETNAM 2 009 ino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4 HETNAM 3 009 -carboxamide FORMUL 009 C37 H43 N5 O3 RESIDUE 00A 49 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P CC CONECT CC 3 O3P C1C O2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C CL4A C5C CONECT CL4A 1 C4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT O2 1 CC CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HO2P 1 O2P CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 00A 49 HETNAM 00A 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosp HETNAM 2 00A horyl]adenosine FORMUL 00A C17 H17 Cl1 N5 O8 P1 RESIDUE 00B 21 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 SG3 CONECT CD 4 N SG3 HD HDA CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT SG3 2 CB CD CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HD 1 CD CONECT HDA 1 CD CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET 00B 21 HETNAM 00B (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 00B C6 H11 N1 O2 S1 RESIDUE 00C 17 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O O4 CONECT O 1 C CONECT CB 4 CA SG HB HBA CONECT SG 4 CB OD2 O3 OD1 CONECT OD2 1 SG CONECT O3 1 SG CONECT O4 2 C H6 CONECT OD1 2 SG HOD1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H6 1 O4 CONECT HOD1 1 OD1 END HET 00C 17 HETSYN 00C D-Cysteine sulfinic acid HETNAM 00C 3-sulfo-D-alanine FORMUL 00C C3 H7 N1 O5 S1 RESIDUE 00D 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB1 CB2 HA CONECT CB1 4 CA CD1 CD2 CD3 CONECT CB2 4 CA HB2 HB2A HB2B CONECT CD1 4 CB1 HD1 HD1A HD1B CONECT CD2 4 CB1 HD2 HD2A HD2B CONECT CD3 4 CB1 HD3 HD3A HD3B CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 END HET 00D 22 HETNAM 00D (2R)-3,3-dimethylbutan-2-amine FORMUL 00D C6 H15 N1 RESIDUE 00E 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C NB HAA HAB CONECT NB 3 CA CD1 CD2 CONECT OZ 2 CE1 CE2 CONECT CD1 4 NB CE1 HD1 HD1A CONECT CD2 4 NB CE2 HD2 HD2A CONECT CE1 4 OZ CD1 HE1 HE1A CONECT CE2 4 OZ CD2 HE2 HE2A CONECT OXT 2 C HXT CONECT HAA 1 CA CONECT HAB 1 CA CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HXT 1 OXT END HET 00E 21 HETNAM 00E morpholin-4-ylacetic acid FORMUL 00E C6 H11 N1 O3 RESIDUE 00F 36 CONECT N13 3 C15 HN13 HN1A CONECT C15 4 N13 C16 P33 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT P33 4 C15 O36 C37 OP3 CONECT O36 2 P33 HO36 CONECT C37 4 P33 C39 H37 H37A CONECT C39 4 C37 C40 C45 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C45 3 C39 O46 OXT CONECT O46 1 C45 CONECT OP3 1 P33 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT OXT 2 C45 HXT CONECT HXT 1 OXT END HET 00F 36 HETNAM 00F (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph HETNAM 2 00F oryl]-2-methylpropanoic acid FORMUL 00F C12 H18 N1 O4 P1 RESIDUE 00G 31 CONECT C17 3 C16 N13 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N13 H14 CONECT N13 3 C17 C14 C12 CONECT C12 4 N13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C3 CONECT C3 3 O10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C9 C6 CONECT C9 3 C5 C8 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HN7 1 N7 END HET 00G 31 HETNAM 00G 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole FORMUL 00G C14 H14 N2 O1 RESIDUE 00H 33 CONECT N12 3 C13 HN12 HN1A CONECT C13 4 N12 C14 P21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT P21 4 C13 O22 O23 C24 CONECT O22 2 P21 HO22 CONECT O23 1 P21 CONECT C24 4 P21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 OXT CONECT O27 1 C26 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT OXT 2 C26 HXT CONECT HXT 1 OXT END HET 00H 33 HETNAM 00H 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl] HETNAM 2 00H propanoic acid FORMUL 00H C11 H16 N1 O4 P1 RESIDUE 00I 77 CONECT C 3 O N1 CA CONECT N 3 S CA HN CONECT O 1 C CONECT S 4 N C2 O1S O2S CONECT C1 3 C2 C9 H1 CONECT N1 3 C CA1 HN1 CONECT O1 1 C21 CONECT C2 3 S C1 C3 CONECT N2 3 C21 C22 C62 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CF 3 CZ NG1 NG2 CONECT CG 4 CB CD HG HGA CONECT CZ 3 CF CE1 CE2 CONECT C10 3 C4 C5 C9 CONECT O1S 1 S CONECT C21 3 O1 N2 CA1 CONECT C22 4 N2 C32 H22 H22A CONECT O2S 1 S CONECT C32 4 C22 C42 H32 H32A CONECT C42 4 C32 C52 H42 H42A CONECT C52 4 C42 C62 H52 H52A CONECT C62 4 N2 C52 H62 H62A CONECT CA1 4 N1 C21 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 3 CE1 CG1 HD1 CONECT CD2 3 CE2 CG1 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT OE1 1 CD CONECT CE2 3 CZ CD2 HE2 CONECT CG1 3 CB1 CD1 CD2 CONECT NG1 2 CF HNG1 CONECT NG2 3 CF HNG2 HNGA CONECT HN 1 N CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OE2 2 CD HOE2 CONECT HG 1 CG CONECT HGA 1 CG CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNG1 1 NG1 CONECT HNG2 1 NG2 CONECT HNGA 1 NG2 CONECT HOE2 1 OE2 END HET 00I 77 HETNAM 00I N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-y HETNAM 2 00I lethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamin HETNAM 3 00I e FORMUL 00I C30 H35 N5 O6 S1 RESIDUE 00J 61 CONECT O30 1 C26 CONECT C26 3 O30 N28 C25 CONECT N28 3 C26 C2 H28 CONECT C2 4 N28 H21C H22C H23C CONECT C25 3 C26 C21 C17 CONECT C21 3 C25 C6 C24 CONECT C6 3 C21 C4 H6 CONECT C24 3 C21 O31 C10 CONECT O31 2 C24 C17 CONECT C17 3 C25 O31 C1 CONECT C1 4 C17 H11C H12C H13C CONECT C10 3 C24 C19 H10 CONECT C19 3 C10 C4 O34 CONECT C4 3 C6 C19 H4 CONECT O34 2 C19 C22 CONECT C22 3 O34 C7 C20 CONECT C7 3 C22 C8 H7 CONECT C20 3 C22 C5 C23 CONECT C5 3 C20 C3 H5 CONECT C23 3 C20 N27 C9 CONECT N27 2 C23 C8 CONECT C8 3 C7 N27 H8 CONECT C9 3 C23 C18 H9 CONECT C18 3 C9 C3 O33 CONECT C3 3 C5 C18 H3 CONECT O33 2 C18 C16 CONECT C16 4 O33 C15 H161 H162 CONECT C15 4 C16 N29 H151 H152 CONECT N29 3 C15 C11 C12 CONECT C11 4 N29 C13 H111 H112 CONECT C12 4 N29 C14 H121 H122 CONECT C14 4 C12 O32 H141 H142 CONECT O32 2 C14 C13 CONECT C13 4 C11 O32 H131 H132 CONECT H28 1 N28 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 00J 61 HETSYN 00J PF-00337210 HETNAM 00J N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-Y HETNAM 2 00J L]OXY}-1-BENZOFURAN-3-CARBOXAMIDE FORMUL 00J C26 H27 N3 O5 RESIDUE 00K 82 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA CX H40 CONECT N 3 C8 CA HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX NX CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT C1X 4 C6X C2X NX H1X CONECT C6X 4 C1X C5X H6X H6XA CONECT C5X 4 C6X C4X H5X H5XA CONECT C4X 4 C5X C3X H4X H4XA CONECT C3X 4 C4X C2X H3X H3XA CONECT C2X 4 C1X C3X H2X H2XA CONECT NX 3 CX C1X HNX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT HNX 1 NX CONECT H1X 1 C1X CONECT H2XA 1 C2X CONECT H3XA 1 C3X CONECT H4XA 1 C4X CONECT H5XA 1 C5X CONECT H6XA 1 C6X END HET 00K 82 HETSYN 00K MOL-106 HETNAM 00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)- HETNAM 2 00K 2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H- HETNAM 3 00K pyrazolo[1,2-a]pyridazine-1-carboxamide FORMUL 00K C28 H44 N6 O4 RESIDUE 00L 84 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C 4 O CA C9X H41 CONECT N 3 C8 CA HN CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT O1X 1 C9X CONECT C9X 3 C O1X N1X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT C1X 3 C6X C2X C7X CONECT C6X 3 C1X C5X H6X CONECT C5X 3 C6X C4X H5X CONECT C4X 3 C5X C3X H4X CONECT C3X 3 C4X C2X H3X CONECT C2X 3 C1X C3X H2X CONECT C7X 4 C1X C8X H7X H7XA CONECT C8X 4 C7X N1X H8X H8XA CONECT N1X 3 C9X C8X HN1X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT H7X 1 C7X CONECT H7XA 1 C7X CONECT H8X 1 C8X CONECT H8XA 1 C8X CONECT HN1X 1 N1X END HET 00L 84 HETSYN 00L MOL-126 HETNAM 00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{( HETNAM 2 00L 1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl HETNAM 3 00L ]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxa HETNAM 4 00L mide FORMUL 00L C30 H42 N8 O4 RESIDUE 00M 27 CONECT C60 4 N C61 C68 H60 CONECT N 3 C60 H H2 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O 1 C CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C H68 CONECT C 3 O C68 OXT CONECT H60 1 C60 CONECT H 1 N CONECT H2 1 N CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00M 27 HETNAM 00M (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 00M C10 H13 N1 O3 RESIDUE 00N 70 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA C1X H33 CONECT N 3 C8 CA HN CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O END HET 00N 70 HETSYN 00N MOL-127 HETNAM 00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[( HETNAM 2 00N S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydr HETNAM 3 00N o-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide FORMUL 00N C24 H34 N8 O3 S1 RESIDUE 00O 33 CONECT C37 3 C26 C7 H37 CONECT C26 3 C37 C25 H26 CONECT C25 3 C26 C34 H25 CONECT C34 3 C25 C23 H34 CONECT C23 3 C34 C7 H23 CONECT C7 3 C37 C23 CB CONECT CB 4 C7 CA C1 HB1 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT C1 3 CB C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2A CONECT H37 1 C37 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H23 1 C23 CONECT HB1 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2A 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00O 33 HETNAM 00O beta-phenyl-D-phenylalanine FORMUL 00O C15 H15 N1 O2 RESIDUE 00P 62 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C18 HN1 CONECT C2 4 C1 C3 C7 H2 CONECT N2 3 C5 HN2 HN2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N2 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 N1 C17 O19 CONECT O19 1 C18 CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET 00P 62 HETNAM 00P (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2 HETNAM 2 00P -(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]tr HETNAM 3 00P iazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00P C22 H29 N5 O5 S1 RESIDUE 00Q 73 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O NX CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NX 3 C CAX CDX CONECT CAX 4 NX CX CBX HAX CONECT CX 3 CAX OX NY CONECT OX 1 CX CONECT CBX 4 CAX CGX HBX HBXA CONECT CGX 4 CBX CDX HGX H17 CONECT CDX 4 NX CGX HDX H12 CONECT CY 4 OY CAY C17 HY CONECT NY 3 CX CAY HNY CONECT OY 2 CY HOY CONECT CAY 4 CY NY CBY HAY CONECT CBY 4 CAY CGY HBY HBYA CONECT CDY 4 NEY CGY HDY HDYA CONECT NEY 3 CDY CZY HNEY CONECT CGY 4 CBY CDY HGY HGYA CONECT NH1 2 CZY HNH1 CONECT NH2 3 CZY HNH2 HNHA CONECT CZY 3 NEY NH1 NH2 CONECT S1 2 C17 C71 CONECT N11 2 C17 C21 CONECT C17 3 CY S1 N11 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 S1 C21 C61 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HAX 1 CAX CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HGX 1 CGX CONECT H17 1 CGX CONECT HDX 1 CDX CONECT H12 1 CDX CONECT HNH1 1 NH1 CONECT HY 1 CY CONECT HNY 1 NY CONECT HOY 1 OY CONECT HAY 1 CAY CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HDY 1 CDY CONECT HDYA 1 CDY CONECT HNEY 1 NEY CONECT HGY 1 CGY CONECT HGYA 1 CGY CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 00Q 73 HETSYN 00Q RWJ-30353 HETNAM 00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hyd HETNAM 2 00Q roxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide FORMUL 00Q C27 H35 N7 O3 S1 RESIDUE 00R 66 CONECT C01 4 C02 C06 H01 H01A CONECT C02 4 C01 C03 N20 H02 CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 C22 H05 CONECT C06 4 C01 C05 H06 H06A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C02 C18 HN20 CONECT C22 3 C05 N23 C26 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H26 CONECT N27 3 C24 HN27 HN2A CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HN23 1 N23 END HET 00R 66 HETNAM 00R (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1 HETNAM 2 00R ,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro HETNAM 3 00R -1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00R C24 H29 N7 O5 S1 RESIDUE 00S 22 CONECT N23 3 C16 HN23 H2 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C24 H21 CONECT C24 3 C21 C27 C19 CONECT C27 3 C24 N35 N34 CONECT N35 2 C27 HN35 CONECT N34 3 C27 HN34 HN3A CONECT C19 3 C24 C18 H19 CONECT C18 3 C17 C19 H18 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN35 1 N35 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H2 1 N23 END HET 00S 22 HETNAM 00S 4-(aminomethyl)benzenecarboximidamide FORMUL 00S C8 H11 N3 RESIDUE 00T 22 CONECT N19 3 C10 HN19 H2 CONECT C10 4 N19 C6 H10 H10A CONECT C6 3 C10 C5 C7 CONECT C5 3 C6 C32 C4 CONECT C32 4 C5 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C7 CONECT CL1 1 C2 CONECT C7 3 C6 C2 H7 CONECT HN19 1 N19 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H2 1 N19 END HET 00T 22 HETNAM 00T (4-chlorobenzene-1,2-diyl)dimethanamine FORMUL 00T C8 H11 Cl1 N2 RESIDUE 00U 40 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 OXT CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET 00U 40 HETNAM 00U (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2 HETNAM 2 00U -a]pyridazine-1-carboxylic acid FORMUL 00U C15 H19 N3 O3 RESIDUE 00V 28 CONECT C 4 O CA CX H40 CONECT N 3 CA HN H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX OXT CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00V 28 HETNAM 00V (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid FORMUL 00V C7 H16 N2 O3 RESIDUE 00W 30 CONECT C 4 O CA CX H41 CONECT N 3 CA HN H2 CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT OX 1 CX CONECT CX 3 C OX OXT CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00W 30 HETNAM 00W 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro- HETNAM 2 00W hexonic acid FORMUL 00W C7 H16 N4 O3 RESIDUE 00X 22 CONECT N30 3 C31 HN30 HN3A CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET 00X 22 HETNAM 00X (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol FORMUL 00X C9 H11 N1 O1 RESIDUE 00Y 33 CONECT C 4 O CA C1X H33 CONECT N 3 CA HN H2 CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O CONECT H2 1 N END HET 00Y 33 HETNAM 00Y 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl HETNAM 2 00Y ]guanidine FORMUL 00Y C9 H17 N5 O1 S1 RESIDUE 010 16 CONECT C 4 O C6 H HA CONECT O 2 C HO 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 C C1 C5 CONECT H 1 C CONECT HA 1 C CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 010 16 HETNAM 010 phenylmethanol FORMUL 010 C7 H8 O1 RESIDUE 011 25 CONECT C5 4 C4 C6 HAA HAAA CONECT C4 4 C5 C3 HAB HABA CONECT O 1 C1 CONECT C6 4 C5 C7 HAU HAUA CONECT C3 4 C4 C2 HAV HAVA CONECT C7 4 C6 N HAW HAWA CONECT C2 4 C3 C1 HAX HAXA CONECT N 3 C7 HNBA H2 CONECT C1 3 O C2 OXT CONECT HAA 1 C5 CONECT HAAA 1 C5 CONECT HAB 1 C4 CONECT HABA 1 C4 CONECT HAU 1 C6 CONECT HAUA 1 C6 CONECT HAV 1 C3 CONECT HAVA 1 C3 CONECT HAW 1 C7 CONECT HAWA 1 C7 CONECT HAX 1 C2 CONECT HAXA 1 C2 CONECT HNBA 1 N CONECT H2 1 N CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 011 25 HETNAM 011 7-aminoheptanoic acid FORMUL 011 C7 H15 N1 O2 RESIDUE 012 79 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 H30 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 O47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT O47 2 C43 C48 CONECT C48 4 O47 H48 H48A H48B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET 012 79 HETSYN 012 (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxyl HETSYN 2 012 ic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino HETSYN 3 012 )-2-hydroxy-propyl]-amide HETNAM 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]am HETNAM 2 012 ino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazol HETNAM 3 012 idine-4-carboxamide FORMUL 012 C31 H39 N5 O4 RESIDUE 013 15 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 O24 OXT CONECT O24 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 013 15 HETNAM 013 1,3-thiazol-5-ylmethyl hydrogen carbonate FORMUL 013 C5 H5 N1 O3 S1 RESIDUE 014 25 CONECT F 1 C8 CONECT CL 1 C10 CONECT C1 3 O1 C2 O2 CONECT N1 2 N2 C3 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C4 CONECT N2 3 N1 C4 C5 CONECT O2 1 C1 CONECT C3 3 N1 C2 H3 CONECT N3 3 C5 C6 HN3 CONECT C4 3 C2 N2 H4 CONECT N4 2 C5 C12 CONECT C5 3 N2 N3 N4 CONECT C6 3 N3 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 F C7 C10 CONECT C10 3 CL C8 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C6 C11 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN3 1 N3 END HET 014 25 HETNAM 014 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole- HETNAM 2 014 4-carboxylic acid FORMUL 014 C11 H6 Cl1 F1 N4 O2 RESIDUE 015 45 CONECT N11 3 C12 H11 H2 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 H58 H1 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H2 1 N11 CONECT H1 1 N58 END HET 015 45 HETNAM 015 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol FORMUL 015 C18 H24 N2 O1 RESIDUE 016 86 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 O40 C41 N60 CONECT O40 1 C40 CONECT C41 4 C40 O41 H41 H41A CONECT O41 2 C41 C42 CONECT C42 3 O41 C43 C48 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H44 H44A H44B CONECT C45 3 C43 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C42 C47 C49 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C50 C54 C69 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT C60 4 N60 C61 C68 H60 CONECT N60 3 C40 C60 HN60 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O61 1 C69 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C69 H68 CONECT C69 3 N50 O61 C68 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H60 1 C60 CONECT HN60 1 N60 CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 016 86 HETSYN 016 KNI-10772 HETNAM 016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 016 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 016 hydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-c HETNAM 4 016 arboxamide FORMUL 016 C35 H41 N3 O6 S1 RESIDUE 017 75 CONECT N1 3 C2 H11 H12 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 017 75 HETSYN 017 Darunavir; TMC114; UIC-94017 HETNAM 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[ HETNAM 2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD HETNAM 3 017 ROXYPROPYLCARBAMATE FORMUL 017 C27 H37 N3 O7 S RESIDUE 018 29 CONECT OAR 1 NAQ CONECT NAQ 3 OAR OAP CAI CONECT OAP 1 NAQ CONECT CAI 3 NAQ CAH CAJ CONECT CAH 3 CAI CAD HAH CONECT CAD 3 CAH CAC CAE CONECT CAC 4 CAD FAA FAG FAB CONECT FAA 1 CAC CONECT FAG 1 CAC CONECT FAB 1 CAC CONECT CAJ 3 CAI CAF NAK CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAD CAF HAE CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAN CAS CONECT CAN 3 CAM SAO HAN CONECT SAO 2 CAN CAT CONECT CAT 3 SAO CAS HAT CONECT CAS 3 CAM CAT HAS CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAS 1 CAS END HET 018 29 HETNAM 018 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)anil HETNAM 2 018 ine FORMUL 018 C12 H9 F3 N2 O2 S1 RESIDUE 019 28 CONECT C21 3 N74 O76 OXT CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 019 28 HETNAM 019 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbami HETNAM 2 019 c acid FORMUL 019 C9 H14 N2 O2 S1 RESIDUE 01A 99 CONECT O7A 2 P3A HO7A CONECT P3A 4 O7A O9A O8A O3A' CONECT O9A 2 P3A HO9A CONECT O8A 1 P3A CONECT O3A' 2 P3A C3A' CONECT C3A' 4 O3A' C2A' C4A' H3A' CONECT C2A' 4 C3A' O2A' C1A' H2A' CONECT O2A' 2 C2A' H2AA CONECT C1A' 4 C2A' N9A O4A' H1A' CONECT N9A 3 C1A' C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C4A C2A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT O4A' 2 C1A' C4A' CONECT C4A' 4 C3A' O4A' C5A' H4A' CONECT C5A' 4 C4A' O5A' H5A' H5AA CONECT O5A' 2 C5A' P1A CONECT P1A 4 O5A' O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP HCP HCPA CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P H7PA CONECT C6P 4 C7P C5P H6P H6PA CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P C2P H3P H3PA CONECT C2P 4 C3P S1P H2P H2PA CONECT S1P 2 C2P C1 CONECT C1 4 S1P C H1 H1A CONECT C 3 C1 O2 C1' CONECT O2 1 C CONECT C1' 3 C C6 C2 CONECT C6 3 C1' C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1' C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL4A CONECT CL4A 1 C4 CONECT HO7A 1 O7A CONECT HO9A 1 O9A CONECT H3A' 1 C3A' CONECT H2A' 1 C2A' CONECT H2AA 1 O2A' CONECT H1A' 1 C1A' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H4A' 1 C4A' CONECT H5A' 1 C5A' CONECT H5AA 1 C5A' CONECT HO2A 1 O2A CONECT HO5A 1 O5A CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HN4P 1 N4P CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET 01A 99 HETNAM 01A 4-Chlorophenacyl-coenzyme A FORMUL 01A C29 H41 Cl1 N7 O17 P3 S1 RESIDUE 01B 27 CONECT C1 4 C2 N2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C1 HN2 HN2A CONECT O2 2 C2 HO2 CONECT C3 3 C2 OXT O3 CONECT OXT 2 C3 HXT CONECT C6 4 C1 C7 H6 H6A CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HXT 1 OXT CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 01B 27 HETNAM 01B (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 01B C10 H13 N1 O3 RESIDUE 01C 32 CONECT N 3 CA HN3 H2 CONECT CA 4 N CB C H25 CONECT CB 4 CA CG H261 H262 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H30 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HN33 CONECT CZ2 3 CE2 CH2 H34 CONECT CH2 3 CZ2 CZ3 H35 CONECT CZ3 3 CH2 CE3 H36 CONECT CE3 3 CD2 CZ3 H37 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C F11 F12 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT C2 4 C1 F21 F22 F23 CONECT F21 1 C2 CONECT F22 1 C2 CONECT F23 1 C2 CONECT HN3 1 N CONECT H25 1 CA CONECT H261 1 CB CONECT H262 1 CB CONECT H30 1 CD1 CONECT HN33 1 NE1 CONECT H34 1 CZ2 CONECT H35 1 CH2 CONECT H36 1 CZ3 CONECT H37 1 CE3 CONECT H2 1 N END HET 01C 32 HETNAM 01C (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pen HETNAM 2 01C tan-3-one FORMUL 01C C13 H11 F5 N2 O1 RESIDUE 01E 87 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA CONECT CB1 4 CA1 CG11 CG21 CG31 CONECT CG11 4 CB1 HG11 HG12 HG13 CONECT CG21 4 CB1 HG21 HG22 HG23 CONECT CG31 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 3 CB2 OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 4 CA3 O3 C11 H43 CONECT O3 2 C3 H44 CONECT CB3 4 CA3 HB1 HB21 HB31 CONECT C11 3 C3 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C4 H311 H321 CONECT C4 3 C31 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT H 1 N CONECT HA 1 CA1 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HG31 1 CG31 CONECT HG32 1 CG31 CONECT HG33 1 CG31 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB1 1 CB3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HN2 1 N21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H43 1 C3 CONECT H44 1 O3 END HET 01E 87 HETSYN 01E BILC 821 HETNAM 01E (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)- HETNAM 2 01E 3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-y HETNAM 3 01E l]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimet HETNAM 4 01E hyl-butanamide FORMUL 01E C31 H44 I1 N5 O6 RESIDUE 01F 12 CONECT C 3 O O1 OXT CONECT O 1 C CONECT O1 2 C C1 CONECT C1 4 O1 C2 H241 H242 CONECT C2 4 C1 H251 H252 H253 CONECT H241 1 C1 CONECT H242 1 C1 CONECT H251 1 C2 CONECT H252 1 C2 CONECT H253 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01F 12 HETNAM 01F ethyl hydrogen carbonate FORMUL 01F C3 H6 O3 RESIDUE 01G 61 CONECT CAA 4 CAC NAE HAA1 HAA2 CONECT CAC 4 CAA OAF HAC1 HAC2 CONECT OAF 2 CAC CAD CONECT CAD 4 OAF CAB HAD1 HAD2 CONECT CAB 4 CAD NAE HAB1 HAB2 CONECT NAE 3 CAA CAB C8 CONECT C8 3 NAE N7 N9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 2 PA HO2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3G O1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT O1G 2 PG HO1G CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT HO1G 1 O1G END HET 01G 61 HETNAM 01G 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphat HETNAM 2 01G e) FORMUL 01G C14 H23 N6 O15 P3 RESIDUE 01H 20 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 HN7 H2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H2 1 N7 END HET 01H 20 HETNAM 01H 4-hydrazinylbutan-1-amine FORMUL 01H C4 H13 N3 RESIDUE 01I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAK CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAB CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 1 CAR CONECT OAT 2 CAQ HOAT CONECT OAU 1 CAQ CONECT OAV 2 CAR HOAV CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAT 1 OAT CONECT HOAV 1 OAV END HET 01I 30 HETNAM 01I naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid FORMUL 01I C16 H8 O6 RESIDUE 01J 50 CONECT C10 3 O10 C11 OXT CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 01J 50 HETNAM 01J N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phe HETNAM 2 01J nylalanine FORMUL 01J C20 H24 N2 O4 RESIDUE 01K 117 CONECT O1 2 P2 HO1 CONECT P2 4 O1 O3 O37 O38 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O35 O36 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H6 H6A CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 3 C10 N13 O34 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 N17 O33 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 H21 H21A CONECT C22 3 C21 NZ O32 CONECT NZ 3 C22 CE HNZ CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA C61 HN CONECT C 3 CA O N64 CONECT O 1 C CONECT O33 1 C16 CONECT O34 1 C12 CONECT O35 1 P4 CONECT O36 2 P4 HO36 CONECT O37 1 P2 CONECT O38 2 P2 C39 CONECT C40 4 C41 C39 O60 H40 CONECT C41 4 C40 O42 C47 H41 CONECT O45 2 P43 HO45 CONECT O46 2 P43 HO46 CONECT C54 3 N50 C53 N55 CONECT C63 4 C61 H63 H63A H63B CONECT C61 3 N C63 O62 CONECT O62 1 C61 CONECT N64 3 C HN64 HN6A CONECT O32 1 C22 CONECT C39 4 O38 C40 H39 H39A CONECT O60 2 C40 C49 CONECT O42 2 C41 P43 CONECT P43 4 O45 O46 O42 O44 CONECT O44 1 P43 CONECT C47 4 C41 O48 C49 H47 CONECT O48 2 C47 HO48 CONECT C49 4 O60 C47 N50 H49 CONECT N50 3 C54 C49 C51 CONECT C51 3 N50 N52 H51 CONECT N52 2 C51 C53 CONECT C53 3 C54 N52 C58 CONECT N55 2 C54 C56 CONECT C56 3 N55 N57 H56 CONECT N57 2 C56 C58 CONECT C58 3 C53 N57 N59 CONECT N59 3 C58 HN59 HN5A CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HNZ 1 NZ CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HO36 1 O36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO45 1 O45 CONECT HO46 1 O46 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H47 1 C47 CONECT HO48 1 O48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H56 1 C56 CONECT HN59 1 N59 CONECT HN5A 1 N59 END HET 01K 117 HETSYN 01K Lysine-COENZYME A derivative HETNAM 01K [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETNAM 2 01K hosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-car HETNAM 3 01K bamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thi HETNAM 4 01K a-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate FORMUL 01K C31 H53 N10 O19 P3 S1 RESIDUE 01L 24 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C5 HN6 H2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 CONECT H2 1 N6 END HET 01L 24 HETNAM 01L [(1R)-1-amino-4-methoxybutyl]boronic acid FORMUL 01L C5 H14 B1 N1 O3 RESIDUE 01M 25 CONECT C27 3 O28 C29 OXT CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 01M 25 HETNAM 01M (3S)-1-carbamimidoylpiperidine-3-carboxylic acid FORMUL 01M C7 H13 N3 O2 RESIDUE 01N 35 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N H13 CONECT CB 4 CA CG H141 H142 CONECT CG 4 CB CD1 CD2 H15 CONECT CD1 4 CG CE1 H161 H162 CONECT CE1 4 CD1 CZ H171 H172 CONECT CZ 4 CE1 CE2 H181 H182 CONECT CE2 4 CZ CD2 H191 H192 CONECT CD2 4 CG CE2 H201 H202 CONECT N 3 CA C1 H5 CONECT C1 4 N C2 H211 H212 CONECT C2 3 C1 O21 O22 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT H13 1 CA CONECT H141 1 CB CONECT H142 1 CB CONECT H15 1 CG CONECT H161 1 CD1 CONECT H162 1 CD1 CONECT H171 1 CE1 CONECT H172 1 CE1 CONECT H181 1 CZ CONECT H182 1 CZ CONECT H191 1 CE2 CONECT H192 1 CE2 CONECT H201 1 CD2 CONECT H202 1 CD2 CONECT H5 1 N CONECT H211 1 C1 CONECT H212 1 C1 CONECT HO2 1 O21 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01N 35 HETNAM 01N N-(carboxymethyl)-3-cyclohexyl-D-alanine FORMUL 01N C11 H19 N1 O4 RESIDUE 01O 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01O 23 HETNAM 01O 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01O C7 H12 N4 RESIDUE 01P 56 CONECT C1 3 C23 C24 H1 CONECT N1 3 C3 C5 C15 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H2 H2A CONECT N2 3 C18 C24 HN2 CONECT O2 2 C14 C17 CONECT C3 4 N1 C2 H3 H3A CONECT N3 2 C21 C22 CONECT C4 3 N4 N5 N6 CONECT N4 2 C4 C23 CONECT C5 4 N1 C6 H5 H5A CONECT N5 2 C4 C24 CONECT C6 4 O1 C5 H6 H6A CONECT N6 3 C4 C12 HN6 CONECT C7 3 C8 C20 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C21 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 N6 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O2 C13 C15 CONECT C15 3 N1 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 4 O2 H17 H17A H17B CONECT C18 3 N2 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 N3 C10 C20 CONECT C22 3 N3 C18 H22 CONECT C23 3 C1 N4 H23 CONECT C24 3 C1 N2 N5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 END HET 01P 56 HETNAM 01P N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinoli HETNAM 2 01P n-3-yl)pyrimidine-2,4-diamine FORMUL 01P C24 H24 N6 O2 RESIDUE 01Q 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01Q 23 HETNAM 01Q 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01Q C7 H12 N4 RESIDUE 01R 21 CONECT N19 3 C20 H19 H2 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H2 1 N19 END HET 01R 21 HETNAM 01R N-(pyridin-4-yl)ethane-1,2-diamine FORMUL 01R C7 H11 N3 RESIDUE 01S 43 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 HB11 HB21 HB3 CONECT N2 3 C2 CA2 H1 CONECT CA2 4 N2 C3 HA2 HA3 CONECT C3 3 CA2 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 HN1 HN2 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HN1 1 N3 CONECT HN2 1 N3 END HET 01S 43 HETNAM 01S N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alany HETNAM 2 01S lglycinamide FORMUL 01S C12 H22 N4 O5 RESIDUE 01T 56 CONECT C5 3 C6 N4 C11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C10 4 C7 H10 H10A H10B CONECT C15 3 C16 C3 C14 CONECT C17 3 O19 O18 C16 CONECT C20 3 C21 C26 C14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O19 2 C17 HO19 CONECT O18 1 C17 CONECT C16 4 C15 C17 H16 H16A CONECT C3 3 C15 C2 N4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT N4 2 C5 C3 CONECT C9 4 C7 H9 H9A H9B CONECT C11 3 C5 C12 C14 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 HN13 HN1A CONECT C14 3 C15 C20 C11 CONECT C25 3 C26 C23 H25 CONECT C23 3 C22 C24 C25 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO19 1 O19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H25 1 C25 END HET 01T 56 HETSYN 01T TAK-100 HETNAM 01T [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-me HETNAM 2 01T thylphenyl)pyridin-3-yl]acetic acid FORMUL 01T C22 H30 N2 O2 RESIDUE 01U 18 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H2 1 N25 END HET 01U 18 HETNAM 01U 1,3-benzothiazole-2,6-diamine FORMUL 01U C7 H7 N3 S1 RESIDUE 01V 17 CONECT N' 3 CA' HN' H2 CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT H2 1 N' END HET 01V 17 HETNAM 01V 1-(2,5-dichlorophenyl)methanamine FORMUL 01V C7 H7 Cl2 N1 RESIDUE 01W 32 CONECT O52 1 N5 CONECT N5 3 O52 O5 C5 CONECT O5 1 N5 CONECT C5 3 N5 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 O32 O3 CONECT O32 1 N3 CONECT O3 1 N3 CONECT C2 3 C7 C3 N13 CONECT N13 3 C2 C1 HN13 CONECT C1 4 N13 CB H11 H21 CONECT CB 4 C1 CA H1B H2B CONECT CA 4 CB N C HA CONECT N 4 CA H1N H2N H3N CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN13 1 N13 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT H1N 1 N CONECT H2N 1 N CONECT H3N 1 N END HET 01W 32 HETNAM 01W (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate FORMUL 01W C10 H12 N4 O6 RESIDUE 01X 24 CONECT N' 3 CA' H' H2 CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH OXT CONECT OH 1 CH CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT H2 1 N' CONECT OXT 2 CH HXT CONECT HXT 1 OXT END HET 01X 24 HETNAM 01X [2-(aminomethyl)-4-chlorophenoxy]acetic acid FORMUL 01X C9 H10 Cl1 N1 O3 RESIDUE 01Y 22 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C45 H47 H47A CONECT C45 4 C44 C47 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Y 22 HETNAM 01Y (cyclopentyloxy)acetic acid FORMUL 01Y C7 H12 O3 RESIDUE 01Z 25 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C44 C46 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Z 25 HETNAM 01Z (cyclohexyloxy)acetic acid FORMUL 01Z C8 H14 O3 RESIDUE 020 29 CONECT FAB 1 CAC CONECT CAC 4 FAB FAG FAA CAD CONECT FAG 1 CAC CONECT FAA 1 CAC CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH NAQ CAJ CONECT NAQ 3 CAI OAR OAP CONECT OAR 1 NAQ CONECT OAP 1 NAQ CONECT CAJ 3 CAF CAI NAK CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAS OAN CONECT CAS 3 CAM CAT HAS CONECT OAN 2 CAM CAO CONECT CAO 3 OAN CAT HAO CONECT CAT 3 CAS CAO HAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAT 1 CAT END HET 020 29 HETNAM 020 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline FORMUL 020 C12 H9 F3 N2 O3 RESIDUE 021 23 CONECT C14 3 O32 C15 OXT CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 021 23 HETNAM 021 N-cyclopentylglycine FORMUL 021 C7 H13 N1 O2 RESIDUE 022 53 CONECT C1 3 N2 N5 H1 CONECT N2 3 C1 C3 C11 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C1 C4 CONECT C11 3 N2 C13 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT C24 3 C15 C26 N29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 C35 CONECT N29 3 C24 C28 C45 CONECT C35 4 C28 C37 H35 H35A CONECT C37 4 C35 C38 H37 H37A CONECT C38 3 C37 O41 O43 CONECT O41 1 C38 CONECT O43 2 C38 HO43 CONECT C45 3 N29 C47 C51 CONECT C47 3 C45 C48 C64 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C58 CONECT C50 3 C49 C51 H50 CONECT C51 3 C45 C50 H51 CONECT C58 3 C49 O59 N62 CONECT O59 1 C58 CONECT N62 3 C58 HN62 HN6A CONECT C64 4 C47 H64 H64A H64B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO43 1 O43 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 022 53 HETSYN 022 N6022 HETNAM 022 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-y HETNAM 2 022 l)phenyl]-1H-pyrrol-2-yl}propanoic acid FORMUL 022 C24 H22 N4 O3 RESIDUE 023 61 CONECT C25 4 N18 H251 H252 H253 CONECT N18 3 C25 C14 H18 CONECT C14 3 N18 O19 C10 CONECT O19 1 C14 CONECT C10 4 C14 C15 N5 H10 CONECT C15 4 C10 C22 C21 C20 CONECT C22 4 C15 H221 H222 H223 CONECT C21 4 C15 H211 H212 H213 CONECT C20 4 C15 H201 H202 H203 CONECT N5 3 C10 C2 H5 CONECT C2 3 N5 O6 C1 CONECT O6 1 C2 CONECT C1 4 C2 C3 C4 H1 CONECT C3 4 C1 C8 N7 H3 CONECT C8 4 C3 H81C H82C H83C CONECT N7 3 C3 O12 C11 CONECT O12 2 N7 H12 CONECT C11 3 N7 O16 H11 CONECT O16 1 C11 CONECT C4 4 C1 C9 H41C H42C CONECT C9 4 C4 C13 H91C H92C CONECT C13 4 C9 C17 H131 H132 CONECT C17 3 C13 C23 C24 CONECT C23 3 C17 C26 H23 CONECT C26 3 C23 C28 H26 CONECT C28 3 C26 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C17 C27 H24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 N18 CONECT H10 1 C10 CONECT H5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H12 1 O12 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 023 61 HETNAM 023 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHE HETNAM 2 023 NYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE FORMUL 023 C21 H33 N3 O4 RESIDUE 024 47 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N27 3 C11 C28 HN27 CONECT C28 4 N27 C30 C34 H28 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C28 C33 H341 H342 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET 024 47 HETNAM 024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL HETNAM 2 024 ]THIOPHENE-2-CARBOXYLIC ACID FORMUL 024 C19 H20 Br1 N1 O5 S1 RESIDUE 025 19 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 O24 O25 O1 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT O1 2 S11 H1 CONECT H1 1 O1 END HET 025 19 HETNAM 025 3-(trifluoromethyl)benzenesulfonic acid FORMUL 025 C7 H5 F3 O3 S1 RESIDUE 026 27 CONECT N26 3 C27 C31 H2 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N26 END HET 026 27 HETNAM 026 3-(piperazin-1-yl)propan-1-amine FORMUL 026 C7 H17 N3 RESIDUE 027 55 CONECT N1 2 N2 C3 CONECT N2 3 N1 C4 C19 CONECT C3 3 N1 C6 N8 CONECT C4 3 N2 C5 O18 CONECT C5 3 C4 C6 C13 CONECT C6 3 C3 C5 C16 CONECT C7 3 N8 C9 N11 CONECT N8 3 C3 C7 HN8 CONECT C9 3 C7 C15 H9 CONECT N10 3 N11 C15 HN10 CONECT N11 2 C7 N10 CONECT N12 3 C14 C21 C22 CONECT C13 3 C5 C14 H13 CONECT C14 3 N12 C13 C20 CONECT C15 3 C9 N10 C26 CONECT C16 3 C6 C20 H16 CONECT N17 3 C23 C24 C25 CONECT O18 1 C4 CONECT C19 4 N2 C27 C28 H19 CONECT C20 3 C14 C16 H20 CONECT C21 4 N12 C24 H21 H21A CONECT C22 4 N12 C23 H22 H22A CONECT C23 4 N17 C22 H23 H23A CONECT C24 4 N17 C21 H24 H24A CONECT C25 4 N17 H25 H25A H25B CONECT C26 4 C15 H26 H26A H26B CONECT C27 4 C19 H27 H27A H27B CONECT C28 4 C19 H28 H28A H28B CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN10 1 N10 END HET 027 55 HETNAM 027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl HETNAM 2 027 )amino]-2-(propan-2-yl)phthalazin-1(2H)-one FORMUL 027 C20 H27 N7 O1 RESIDUE 028 34 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM PAO PAP OAD CONECT PAO 4 CAN OAE OAF OAB CONECT OAE 1 PAO CONECT OAF 2 PAO HOAF CONECT OAB 2 PAO HOAB CONECT PAP 4 CAN OAG OAH OAC CONECT OAG 2 PAP HOAG CONECT OAH 2 PAP HOAH CONECT OAC 1 PAP CONECT OAD 2 CAN HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HOAF 1 OAF CONECT HOAB 1 OAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAD 1 OAD END HET 028 34 HETNAM 028 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 028 C7 H18 O7 P2 RESIDUE 029 31 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 O13 OXT CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 029 31 HETNAM 029 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid FORMUL 029 C9 H17 N3 O2 RESIDUE 02A 14 CONECT N25 3 C28 C26 H2 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 O30 OXT CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H2 1 N25 CONECT OXT 2 C29 HXT CONECT HXT 1 OXT END HET 02A 14 HETNAM 02A (2S)-azetidine-2-carboxylic acid FORMUL 02A C4 H7 N1 O2 RESIDUE 02B 29 CONECT S20 4 O21 O22 C11 O1 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT O1 2 S20 H1 CONECT H1 1 O1 END HET 02B 29 HETNAM 02B 4-methoxy-2,3,6-trimethylbenzenesulfonic acid FORMUL 02B C10 H14 O4 S1 RESIDUE 02C 18 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 HN8 H2 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H2 1 N8 END HET 02C 18 HETNAM 02C 2-(aminomethyl)-1,3-thiazole-4-carboximidamide FORMUL 02C C5 H8 N4 S1 RESIDUE 02D 19 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C9 HN10 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H1 1 N10 END HET 02D 19 HETNAM 02D 5-(aminomethyl)thiophene-2-carboximidamide FORMUL 02D C6 H9 N3 S1 RESIDUE 02E 46 CONECT OP1 2 P HOP1 CONECT OP4 2 P H50 CONECT OP3 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT O2 2 C1 C2 CONECT C61 3 OP3 C411 C421 CONECT OP2 2 P C51 CONECT C51 3 OP2 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C5 HN6 H1 CONECT C411 3 C61 C451 H441 CONECT C421 3 C61 C431 H451 CONECT C431 3 C421 C441 H461 CONECT C441 3 C431 C451 H47 CONECT C451 3 C411 C441 H48 CONECT HOP1 1 OP1 CONECT H50 1 OP4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H441 1 C411 CONECT H451 1 C421 CONECT H461 1 C431 CONECT H47 1 C441 CONECT H48 1 C451 CONECT H1 1 N6 END HET 02E 46 HETNAM 02E (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-met HETNAM 2 02E hoxy-but-3-en-1-amine FORMUL 02E C17 H22 N1 O5 P1 RESIDUE 02F 25 CONECT P 4 C5 OP1 OP2 OP3 CONECT C1 4 O2 H1 H1A H1B CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 P C4 N6 H5 CONECT N6 3 C5 HN6 H6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 N6 END HET 02F 25 HETNAM 02F [(1S)-1-amino-4-methoxybutyl]phosphonic acid FORMUL 02F C5 H14 N1 O4 P1 RESIDUE 02G 23 CONECT C2 4 C3 C1 H01 H01A CONECT C7 4 C6 S H02 H02A CONECT C6 4 C7 C5 H03 H03A CONECT C5 3 C6 C4 H04 CONECT C4 3 C5 C3 H05 CONECT C3 4 C2 C4 O2 H06 CONECT C1 3 C2 O1 OXT CONECT O2 2 C3 H2 CONECT O1 1 C1 CONECT S 2 C7 HS30 CONECT H01 1 C2 CONECT H01A 1 C2 CONECT H02 1 C7 CONECT H02A 1 C7 CONECT H03 1 C6 CONECT H03A 1 C6 CONECT H04 1 C5 CONECT H05 1 C4 CONECT H06 1 C3 CONECT HS30 1 S CONECT H2 1 O2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 02G 23 HETNAM 02G (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid FORMUL 02G C7 H12 O3 S1 RESIDUE 02H 54 CONECT N1 3 C2 HN1 H1 CONECT C4 4 C7 C3 H4 H4A CONECT C5 4 C15 C2 H5 H5A CONECT C7 4 C4 C8 N6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C5 C20 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C4 C2 O51 H3 CONECT N6 3 C7 HN6 H6 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 C44 CONECT C19 3 C20 C18 H19 CONECT C44 3 C18 C45 C49 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT O51 2 C3 HO51 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H1 1 N1 CONECT H6 1 N6 END HET 02H 54 HETNAM 02H (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phen HETNAM 2 02H yl]hexan-3-ol FORMUL 02H C23 H27 N3 O1 RESIDUE 02I 34 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 C5' CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H12' H22' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C8 C4' O5' H5' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P END HET 02I 34 HETNAM 02I (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H HETNAM 2 02I -7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphat HETNAM 3 02I e FORMUL 02I C10 H12 N5 O6 P1 RESIDUE 02J 14 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O1 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 N2 CONECT N2 2 O1 C3 CONECT C3 3 C4 N2 C41 CONECT C41 3 C3 O42 OXT CONECT O42 1 C41 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT OXT 2 C41 HXT CONECT HXT 1 OXT END HET 02J 14 HETNAM 02J 5-methyl-1,2-oxazole-3-carboxylic acid FORMUL 02J C5 H5 N1 O3 RESIDUE 02K 23 CONECT O 1 C CONECT CD 4 CG CE HAP HAPA CONECT CG 4 CD CB HAQ HAQA CONECT CE 4 CD CH HAR HARA CONECT CB 4 CG CA HB1 HB2 CONECT CH 4 CE CA HAT HATA CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT CA 4 CB CH N C CONECT HAP 1 CD CONECT HAPA 1 CD CONECT HAQ 1 CG CONECT HAQA 1 CG CONECT HAR 1 CE CONECT HARA 1 CE CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT 1 CH CONECT HATA 1 CH CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02K 23 HETNAM 02K 1-aminocyclohexanecarboxylic acid FORMUL 02K C7 H13 N1 O2 RESIDUE 02L 32 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG C36 HD21 CONECT C36 4 ND2 C37 H36 H36A CONECT C37 4 C36 C40 C38 C39 CONECT C40 4 C37 H40 H40A H40B CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O 1 C CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02L 32 HETSYN 02L N-beta-neopentyl asparagine HETNAM 02L N-(2,2-dimethylpropyl)-L-asparagine FORMUL 02L C9 H18 N2 O3 RESIDUE 02N 20 CONECT C20 4 C21 N16 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C27 C25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C20 HN16 H2 CONECT C23 3 C22 C24 H23 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C24 C26 H25 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H25 1 C25 CONECT H2 1 N16 END HET 02N 20 HETNAM 02N 1-(4-methylphenyl)methanamine FORMUL 02N C8 H11 N1 RESIDUE 02O 30 CONECT C 3 CA O OXT CONECT C41 4 C40 H41 H41A H41B CONECT C40 4 C41 C42 C43 C37 CONECT C42 4 C40 H42 H42A H42B CONECT C43 4 C40 H43 H43A H43B CONECT C37 3 C40 N36 N38 CONECT N36 2 C37 C1 CONECT N38 2 C37 O39 CONECT O39 2 N38 C1 CONECT C1 3 N36 O39 CB CONECT CB 4 C1 CA HB1 HB2 CONECT CA 4 C CB N HA CONECT N 3 CA H H2 CONECT O 1 C CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02O 30 HETNAM 02O 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine FORMUL 02O C9 H15 N3 O3 RESIDUE 02P 54 CONECT N10 3 C8 HN10 HN1A CONECT C8 4 N10 C9 C7 H8 CONECT C9 3 C8 O12 N11 CONECT O12 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C26 H3 CONECT C5 3 C4 C6 H5 CONECT C26 3 C3 C1 H26 CONECT C6 3 C5 C1 H6 CONECT C1 3 C26 C6 H1 CONECT N11 3 C9 C13 C14 CONECT C13 4 N11 C17 C15 H13 CONECT C17 3 C13 O28 N18 CONECT O28 1 C17 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C14 H16 H16A CONECT C14 4 N11 C16 H14 H14A CONECT CL2 1 C23 CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 C25 C27 CONECT C22 3 C20 C23 H22 CONECT C23 3 CL2 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 N21 C24 H25 CONECT C27 4 N21 H27 H27A H27B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 02P 54 HETNAM 02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)met HETNAM 2 02P hyl]-L-prolinamide FORMUL 02P C21 H26 Cl1 N4 O2 1+ RESIDUE 02Q 24 CONECT C28 3 C9 O29 OXT CONECT C38 4 C33 H38 H38A H38B CONECT C33 3 C38 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C36 H37 CONECT C36 3 C37 C32 H36 CONECT C32 3 C33 C36 C31 CONECT C31 4 C32 C9 H31 H31A CONECT C9 4 C28 C31 H9 H9A CONECT O29 1 C28 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OXT 2 C28 HXT CONECT HXT 1 OXT END HET 02Q 24 HETNAM 02Q 3-(2-methylphenyl)propanoic acid FORMUL 02Q C10 H12 O2 RESIDUE 02R 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL7 CONECT C8 4 N30 C1 H8 H8A CONECT N30 3 C8 HN30 H1 CONECT C1 3 C6 C8 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN30 1 N30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N30 END HET 02R 17 HETNAM 02R 1-(2-chlorophenyl)methanamine FORMUL 02R C7 H8 Cl1 N1 RESIDUE 02S 29 CONECT C8 3 C27 C34 C30 CONECT C27 3 C8 O28 OXT CONECT O28 1 C27 CONECT C34 3 C8 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C30 3 C8 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 O35 CONECT O35 2 C32 C36 CONECT C36 4 O35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 02S 29 HETNAM 02S 4-(benzyloxy)benzoic acid FORMUL 02S C14 H12 O3 RESIDUE 02T 17 CONECT C4 3 C5 S3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 H7 H7A H7B CONECT S3 2 C4 C1 CONECT C1 3 C6 S3 C2 CONECT C2 4 C1 N29 H2 H2A CONECT N29 3 C2 HN29 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN29 1 N29 CONECT H1 1 N29 END HET 02T 17 HETNAM 02T 1-(3-methylthiophen-2-yl)methanamine FORMUL 02T C6 H9 N1 S1 RESIDUE 02U 51 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 C1 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT C1 4 CH3 C2 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 C7 H13 H14 CONECT C7 3 C6 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 C14 H23 CONECT C13 4 C12 H24 H25 H26 CONECT C14 4 C12 C15 H27 H28 CONECT C15 4 C14 H29 H30 H31 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C15 END HET 02U 51 HETNAM 02U 14-methylhexadec-9-enoic acid FORMUL 02U C17 H32 O2 RESIDUE 02V 25 CONECT N 3 C1 CA H2 CONECT C1 4 N H17 H17A H17B CONECT CA 4 N C19 C H18 CONECT C19 3 CA C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H1 CONECT C23 3 C21 C24 O2 CONECT C24 3 C22 C23 O1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 2 C23 HO81 CONECT H17 1 C1 CONECT H17A 1 C1 CONECT H17B 1 C1 CONECT H18 1 CA CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO81 1 O2 CONECT H2 1 N CONECT H1 1 C22 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT O1 2 C24 H3 CONECT H3 1 O1 END HET 02V 25 HETNAM 02V (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid FORMUL 02V C9 H11 N1 O4 RESIDUE 02W 26 CONECT C1 4 C2 N4 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 HN1 H3 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 N4 CONECT N3 2 C14 C20 CONECT N4 3 C1 C19 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H3 1 N1 END HET 02W 26 HETNAM 02W 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine FORMUL 02W C10 H13 N3 RESIDUE 02X 23 CONECT C3 3 O1 C4 OXT CONECT O1 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 C8 C9 H6 CONECT C7 3 C5 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT OXT 2 C3 HXT CONECT HXT 1 OXT CONECT O3 2 C7 H1 CONECT H1 1 O3 END HET 02X 23 HETNAM 02X (2S)-2-(propan-2-yl)butanedioic acid FORMUL 02X C7 H12 O4 RESIDUE 02Y 22 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA C1 CONECT C2 4 CA C3 HB1 HB2 CONECT C3 4 C2 C4 H8 H9 CONECT C4 3 C3 O2 C6 CONECT O 1 C1 CONECT O2 1 C4 CONECT C6 4 C4 N2 H42 H10 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 C2 CONECT HB2 1 C2 CONECT H8 1 C3 CONECT H9 1 C3 CONECT N2 2 C6 N3 CONECT N3 1 N2 CONECT H42 1 C6 CONECT H2 1 N CONECT H10 1 C6 CONECT C1 3 CA O OXT CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 02Y 22 HETNAM 02Y 6-diazonio-5-oxo-L-norleucine FORMUL 02Y C6 H10 N3 O3 1+ RESIDUE 02Z 26 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT N3 3 C14 C15 HN3 CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 02Z 26 HETNAM 02Z 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide FORMUL 02Z C10 H10 N4 O1 S1 RESIDUE 030 25 CONECT C21 3 O22 O23 OXT CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 O41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H31A CONECT O41 2 C29 HO41 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO41 1 O41 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 030 25 HETNAM 030 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura HETNAM 2 030 n-5-yl hydrogen carbonate FORMUL 030 C8 H12 O5 RESIDUE 031 81 CONECT O39 2 C40 C2 CONECT C40 4 O39 H40 H40A H40B CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 N15 H13 CONECT C14 4 C13 C47 H14 H14A CONECT N15 3 C13 C45 HN15 CONECT C45 3 N15 O46 C47 CONECT O46 1 C45 CONECT C47 4 C14 C45 H47 H47A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C25 CONECT C24 4 C25 C31 H24 H24A CONECT C25 4 O23 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 031 81 HETNAM 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S, HETNAM 2 031 2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[ HETNAM 3 031 (2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate FORMUL 031 C30 H39 N3 O8 S1 RESIDUE 032 51 CONECT C10 3 C09 C11 CL13 CONECT C15 3 N14 C16 H15 CONECT C17 3 C16 C18 O19 CONECT C20 3 C21 C18 F26 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C24 3 C18 C23 F25 CONECT C01 3 C02 C04 C07 CONECT C02 3 C01 N03 H02 CONECT N03 2 C02 C06 CONECT C04 3 C01 C05 H04 CONECT N14 3 C15 C06 H18 CONECT C16 3 C15 C17 C05 CONECT C05 3 C04 C16 C06 CONECT C06 3 N03 N14 C05 CONECT C07 3 C01 C08 C12 CONECT C18 3 C17 C20 C24 CONECT C23 3 C22 C24 H23 CONECT F25 1 C24 CONECT F26 1 C20 CONECT N27 3 C21 S28 HN27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT CL13 1 C10 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT O19 1 C17 CONECT H18 1 N14 END HET 032 51 HETSYN 032 Vemurafenib; PLX4032 HETNAM 032 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl HETNAM 2 032 ]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide FORMUL 032 C23 H18 Cl F2 N3 O3 S RESIDUE 033 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 C9 C41 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C18 C22 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 S37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT S37 4 C30 N38 O39 O40 CONECT N38 3 S37 C41 H38 CONECT O39 1 S37 CONECT O40 1 S37 CONECT C41 4 C7 N38 C42 H41 CONECT C42 3 C41 O45 O50 CONECT O45 1 C42 CONECT O50 2 C42 H50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 N38 CONECT H41 1 C41 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL HETNAM 2 033 -4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 034 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT CL3 1 C30 CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT CL6 1 C35 CONECT C7 3 N6 C8 C29 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C24 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 C25 CONECT C25 3 C17 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT C29 3 C7 C30 C35 CONECT C30 3 CL3 C29 C32 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 CL6 C29 C34 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN21 1 N21 END HET 034 58 HETNAM 034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 034 l-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid FORMUL 034 C28 H22 Cl2 N2 O4 RESIDUE 035 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 2 C1 HO8 CONECT O9 1 C1 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO14 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 035 35 HETNAM 035 (2S)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 035 C7 H16 O10 P2 RESIDUE 036 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 1 C1 CONECT O9 2 C1 HO9 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 2 P12 HO13 CONECT O14 1 P12 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO9 1 O9 CONECT HO13 1 O13 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 036 35 HETNAM 036 (2R)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 036 C7 H16 O10 P2 RESIDUE 037 24 CONECT C 3 O CA OXT CONECT N 3 CA CD H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CBE HB2 CONECT CG 4 CB CD CD2 HG2 CONECT CBE 4 CB CBF HBE HBEA CONECT CBF 4 CBE CD2 HBF HBFA CONECT CD 4 N CG HD2 HD3 CONECT CD2 4 CG CBF H1 HD2A CONECT HA 1 CA CONECT HB2 1 CB CONECT HG2 1 CG CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 CD2 CONECT HD2A 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 037 24 HETNAM 037 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic HETNAM 2 037 acid FORMUL 037 C8 H13 N1 O2 RESIDUE 038 98 CONECT O1 1 C7 CONECT O2 1 C4 CONECT N3 3 C6 C7 HN3 CONECT C4 3 O2 C5 N2 CONECT N7 2 N6 C8 CONECT C5 4 C4 C6 N8 H5 CONECT N6 2 N7 N5 CONECT C6 4 N3 C5 H6 H6A CONECT N5 2 N6 N4 CONECT C7 3 O1 N3 C8 CONECT N4 3 N5 C8 HN4 CONECT C8 3 N7 C7 N4 CONECT N8 3 C5 HN8 HN8A CONECT N2 3 C4 C3 HN2 CONECT C3 4 N2 C2 C9 H3 CONECT C2 3 C3 O3 N1 CONECT O3 1 C2 CONECT C9 4 C3 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT N1 3 C2 C1 HN1 CONECT C1 4 N1 C19 C12 H1 CONECT C19 3 C1 O4 N9 CONECT O4 1 C19 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C18 4 C13 H18 H18A H18B CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C19 C21 HN9 CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 N10 CONECT C52 4 C22 C23 H52 H52A CONECT C36 3 O8 O7 C34 CONECT O8 1 C36 CONECT O7 2 C36 HO7 CONECT C34 3 C36 C33 C35 CONECT C33 3 C34 C30 H33 CONECT C30 3 C33 C31 N10 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C35 H32 CONECT C35 3 C34 C32 H35 CONECT N10 3 C29 C30 HN10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT HN10 1 N10 END HET 038 98 HETNAM 038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2 HETNAM 2 038 ,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-meth HETNAM 3 038 yl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-h HETNAM 4 038 ydroxy-4-phenyl-butanoyl]amino]benzoic acid FORMUL 038 C34 H46 N10 O8 RESIDUE 039 46 CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT OAT 2 CAU CAP CONECT CAP 3 OAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CL CAC CONECT CL 1 CAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO S6 HAS1 HAS2 CONECT S6 2 CAS C6 CONECT C6 3 S6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 END HET 039 46 HETSYN 039 PIK-39 HETNAM 039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN HETNAM 2 039 YL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 Cl1 N6 O2 S1 RESIDUE 03A 29 CONECT NAA 3 CAM CAN HNAA CONECT NAE 3 CAH HNAE H2 CONECT CAH 4 NAE CAI CAJ HAH CONECT CAI 3 CAH CAM OBR CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 3 NAA CAI OBS CONECT CAN 4 NAA CAO CAP HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAN CAO HAP HAPA CONECT OBS 1 CAM CONECT HNAA 1 NAA CONECT HNAE 1 NAE CONECT H2 1 NAE CONECT HAH 1 CAH CONECT OBR 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 03A 29 HETNAM 03A (3S)-3-amino-N-cyclopropyl-2-oxohexanamide FORMUL 03A C9 H16 N2 O2 RESIDUE 03B 113 CONECT N1 3 C2 C3 C26 CONECT N2 3 C27 C28 C39 CONECT N3 3 C29 C30 C40 CONECT N4 3 C4 C36 C46 CONECT N5 3 O2 O6 C43 CONECT S1 4 N7 O3 O4 C42 CONECT N6 3 C41 C47 H46 CONECT N7 3 S1 C34 H62 CONECT S2 2 C31 C35 CONECT C1 4 C36 HAA HAAA HAAB CONECT C2 4 N1 HAB HABA HABB CONECT C3 4 N1 HAC HACA HACB CONECT C4 4 N4 HAD HADA HADB CONECT O1 1 C32 CONECT O2 1 N5 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C32 HOAI CONECT O6 1 N5 CONECT CL1 1 C33 CONECT C5 3 C6 C7 HAL CONECT C6 3 C5 C13 HAM CONECT C7 3 C5 C14 HAN CONECT C8 3 C15 C18 HAO CONECT C9 3 C16 C33 HAP CONECT C10 3 C17 C33 HAQ CONECT C11 3 C19 C34 HAR CONECT C12 3 C20 C34 HAS CONECT C13 3 C6 C35 HAT CONECT C14 3 C7 C35 HAU CONECT C15 3 C8 C38 HAV CONECT C16 3 C9 C37 HAW CONECT C17 3 C10 C37 HAX CONECT C18 3 C8 C40 HAY CONECT C19 3 C11 C39 HAZ CONECT C20 3 C12 C39 HBA CONECT C21 3 C22 C41 HBB CONECT C22 3 C21 C42 HBC CONECT C23 3 C38 C40 HBD CONECT C24 3 C42 C43 HBE CONECT C25 4 C26 C47 HBF HBFA CONECT C26 4 N1 C25 HBG HBGA CONECT C27 4 N2 C29 HBH HBHA CONECT C28 4 N2 C30 HBI HBIA CONECT C29 4 N3 C27 HBJ HBJA CONECT C30 4 N3 C28 HBK HBKA CONECT C31 4 S2 C47 HBL HBLA CONECT C32 3 O1 O5 C44 CONECT C33 3 CL1 C9 C10 CONECT C34 3 N7 C11 C12 CONECT C35 3 S2 C13 C14 CONECT C36 3 N4 C1 C44 CONECT C37 3 C16 C17 C46 CONECT C38 3 C15 C23 C45 CONECT C39 3 N2 C19 C20 CONECT C40 3 N3 C18 C23 CONECT C41 3 N6 C21 C43 CONECT C42 3 S1 C22 C24 CONECT C43 3 N5 C24 C41 CONECT C44 3 C32 C36 C45 CONECT C45 3 C38 C44 C46 CONECT C46 3 N4 C37 C45 CONECT C47 4 N6 C25 C31 HCE CONECT HAA 1 C1 CONECT HAAA 1 C1 CONECT HAAB 1 C1 CONECT HAB 1 C2 CONECT HABA 1 C2 CONECT HABB 1 C2 CONECT HAC 1 C3 CONECT HACA 1 C3 CONECT HACB 1 C3 CONECT HAD 1 C4 CONECT HADA 1 C4 CONECT HADB 1 C4 CONECT HOAI 1 O5 CONECT HAL 1 C5 CONECT HAM 1 C6 CONECT HAN 1 C7 CONECT HAQ 1 C10 CONECT HAR 1 C11 CONECT HAS 1 C12 CONECT HAT 1 C13 CONECT HAU 1 C14 CONECT HAV 1 C15 CONECT HAW 1 C16 CONECT HAY 1 C18 CONECT HAZ 1 C19 CONECT HBA 1 C20 CONECT HBB 1 C21 CONECT HBC 1 C22 CONECT HBE 1 C24 CONECT HBF 1 C25 CONECT HBFA 1 C25 CONECT HBG 1 C26 CONECT HBGA 1 C26 CONECT HBH 1 C27 CONECT HBHA 1 C27 CONECT HBI 1 C28 CONECT HBIA 1 C28 CONECT HBJ 1 C29 CONECT HBJA 1 C29 CONECT HBK 1 C30 CONECT HBKA 1 C30 CONECT HBL 1 C31 CONECT HBLA 1 C31 CONECT HCE 1 C47 CONECT H62 1 N7 CONECT H46 1 N6 CONECT HAO 1 C8 CONECT HAP 1 C9 CONECT HAX 1 C17 CONECT HBD 1 C23 END HET 03B 113 HETNAM 03B 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylam HETNAM 2 03B ino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl) HETNAM 3 03B sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimeth HETNAM 4 03B yl-1H-pyrrole-3-carboxylic acid FORMUL 03B C47 H50 Cl1 N7 O6 S2 RESIDUE 03C 57 CONECT N1 3 C2 C3 N4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 C7 N8 CONECT N4 2 N1 C9 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C9 C13 CONECT N8 3 C3 HN8 HN8A CONECT C9 3 N4 C7 H9 CONECT C10 3 C5 C14 H10 CONECT C11 4 C5 H11 H11A H11B CONECT C12 3 C6 C14 H12 CONECT C13 3 C7 C15 O16 CONECT C14 3 C10 C12 H14 CONECT C15 3 C13 C17 C18 CONECT O16 1 C13 CONECT C17 3 C15 C19 H17 CONECT C18 3 C15 C20 H18 CONECT C19 3 C17 C21 C22 CONECT C20 3 C18 C22 H20 CONECT C21 4 C19 C23 C24 H21 CONECT C22 3 C19 C20 H22 CONECT C23 4 C21 C25 H23 H23A CONECT C24 4 C21 C26 H24 H24A CONECT C25 4 C23 N27 H25 H25A CONECT C26 4 C24 N27 H26 H26A CONECT N27 3 C25 C26 S28 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 H31 H31A H31B CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 03C 57 HETNAM 03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(meth HETNAM 2 03C ylsulfonyl)piperidin-4-yl]phenyl}methanone FORMUL 03C C23 H26 N4 O3 S1 RESIDUE 03D 85 CONECT C1 4 C2 O10 C14 H1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C1 HO10 CONECT O11 2 C2 HO11 CONECT C12 3 C13 O19 N29 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C1 C13 H14 H14A CONECT C15 4 C16 C17 C18 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 C13 C15 H18 H18A CONECT O19 1 C12 CONECT C20 4 C21 O30 C31 H20 CONECT C21 4 C20 C22 N29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT N29 3 C12 C21 HN29 CONECT O30 2 C20 HO30 CONECT C31 4 C20 C32 O36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT O36 2 C31 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET 03D 85 HETNAM 03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-m HETNAM 2 03D ethylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6 HETNAM 3 03D -phenylhexanamide FORMUL 03D C30 H49 N1 O5 RESIDUE 03E 26 CONECT O 1 C CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP H12 CONECT CAQ 4 CAO CAS HAQ HAQA CONECT CAR 4 CAP CAT HAR H13 CONECT CAS 4 CAQ CA HAS HASA CONECT CAT 4 CAR CA HAT HATA CONECT N 3 CA HN H2 CONECT C 3 O CA OXT CONECT CA 4 CAS CAT N C CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HN 1 N CONECT OXT 2 C HXT CONECT H12 1 CAP CONECT H13 1 CAR CONECT H2 1 N CONECT HXT 1 OXT END HET 03E 26 HETNAM 03E 1-aminocycloheptanecarboxylic acid FORMUL 03E C8 H15 N1 O2 RESIDUE 03F 130 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ H1AR HAR HARA CONECT HO4A 1 O4A CONECT H2 1 C2 CONECT HO3A 1 O3A CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H1A 1 C1 CONECT H11A 1 C11 CONECT H1AA 1 C1A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1AR 1 CAR CONECT H2A 1 C2A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H3A 1 C3A CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H4A 1 C4A CONECT H15 1 C15 CONECT H5 1 C5 CONECT H15A 1 C15 CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6 1 C6 CONECT H16 1 C16 CONECT H6A 1 C6 CONECT H16A 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H7A 1 C7 CONECT H17A 1 C17 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H8A 1 C8 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HN2 1 N2 CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HO3 1 O3 CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET 03F 130 HETSYN 03F N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine HETNAM 03F (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydro HETNAM 2 03F xyoctadec-4-en-2-yl]octadec-9-enamide FORMUL 03F C42 H79 N1 O8 RESIDUE 03G 47 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT N1 3 C4 C7 H5 CONECT C7 3 N1 C8 O2 CONECT CL1 1 C1 CONECT C8 3 C7 N2 O1 CONECT N2 3 C8 C9 H6 CONECT C9 4 N2 C10 C13 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 4 C10 N3 C14 C15 CONECT N3 3 C11 C12 H10 CONECT C12 4 N3 C13 C16 C17 CONECT C13 4 C9 C12 H11 H12 CONECT C14 4 C11 H13 H14 H15 CONECT C15 4 C11 H16 H17 H18 CONECT C16 4 C12 H19 H20 H21 CONECT C17 4 C12 H22 H23 H24 CONECT O1 1 C8 CONECT O2 1 C7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N1 CONECT H6 1 N2 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 03G 47 HETSYN 03G NBD-556 HETNAM 03G N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-y HETNAM 2 03G l)ethanediamide FORMUL 03G C17 H24 Cl1 N3 O2 RESIDUE 03H 20 CONECT CL 1 C2 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 CL C1 C3 H2 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET 03H 20 HETSYN 03H (S)-alpha-chloroisocaproate HETNAM 03H (2S)-2-chloro-4-methylpentanoic acid FORMUL 03H C6 H11 Cl1 O2 RESIDUE 03I 68 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C25 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 S18 C22 CONECT C17 3 C16 N23 O24 CONECT S18 4 C16 C19 O20 O21 CONECT C19 4 S18 H19 H19A H19B CONECT O20 1 S18 CONECT O21 1 S18 CONECT C22 4 C16 H22 H22A H22B CONECT N23 3 C17 O28 HN23 CONECT O24 1 C17 CONECT C25 4 O7 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N29 H27 H27A CONECT O28 2 N23 HO28 CONECT N29 3 C27 C30 C34 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H33 H33A CONECT C34 4 N29 C33 H34 H34A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET 03I 68 HETNAM 03I (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(mo HETNAM 2 03I rpholin-4-yl)propoxy]biphenyl-4-yl}butanamide FORMUL 03I C25 H34 N2 O6 S1 RESIDUE 03J 38 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 03J 38 HETNAM 03J 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid FORMUL 03J C19 H16 O2 S1 RESIDUE 03K 34 CONECT N1L 3 CAO CAR HN1L CONECT N2A 3 CAN HN2A HN2B CONECT N3K 3 N4M CAS HN3K CONECT N4M 2 N3K CAR CONECT OAB 1 CAN CONECT OAC 1 CAO CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAR CAS HAH CONECT CAI 4 CAJ CAT HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAN 3 N2A OAB CAP CONECT CAO 3 N1L OAC CAQ CONECT CAP 3 CAD CAE CAN CONECT CAQ 3 CAF CAG CAO CONECT CAR 3 N1L N4M CAH CONECT CAS 3 N3K CAH CAT CONECT CAT 4 CAI CAJ CAS HAT CONECT HN1L 1 N1L CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HN3K 1 N3K END HET 03K 34 HETNAM 03K N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxam HETNAM 2 03K ide FORMUL 03K C14 H14 N4 O2 RESIDUE 03L 43 CONECT OAA 1 CAT CONECT OAB 1 CAU CONECT OAC 2 CAT HOAC CONECT CLAD 1 CAV CONECT CLAE 1 CAW CONECT CAF 3 CAG CAK HAF CONECT CLAF 1 CAP CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAH CAY HAJ CONECT CAK 3 CAF CAZ HAK CONECT CAL 3 CAG CBA HAL CONECT CAM 3 CAO CAV HAM CONECT CAN 3 CAP CAV HAN CONECT CAO 3 CAM CAX HAO CONECT CAP 3 CLAF CAN CAX CONECT CAQ 4 NAR CBB HAQ HAQA CONECT NAR 3 CAQ CAU HNAR CONECT SAS 2 CAX CAY CONECT CAT 3 OAA OAC CAZ CONECT CAU 3 OAB NAR CBA CONECT CAV 3 CLAD CAM CAN CONECT CAW 3 CLAE CAI CBB CONECT CAX 3 CAO CAP SAS CONECT CAY 3 CAJ SAS CBB CONECT CAZ 3 CAK CAT CBA CONECT CBA 3 CAL CAU CAZ CONECT CBB 3 CAQ CAW CAY CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR END HET 03L 43 HETNAM 03L 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}car HETNAM 2 03L bamoyl)benzoic acid FORMUL 03L C21 H14 Cl3 N1 O3 S1 RESIDUE 03M 42 CONECT C4 3 C8 C1 H4 CONECT C6 3 C7 N5 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C10 3 C7 C11 H10 CONECT N12 3 C13 C11 H14 CONECT C13 3 N12 N14 O16 CONECT C15 3 C11 N14 O17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F26 CONECT C24 3 C19 C23 H24 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 CL CONECT C3 3 C2 C9 C27 CONECT N5 3 C6 C9 HN5 CONECT C9 3 C8 C3 N5 CONECT C11 3 C10 N12 C15 CONECT N14 3 C13 C15 C18 CONECT O16 1 C13 CONECT O17 1 C15 CONECT C18 4 N14 C19 H18 H18A CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 F25 CONECT F25 1 C23 CONECT F26 1 C22 CONECT C27 4 C3 H27 H27A H27B CONECT CL 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN5 1 N5 CONECT H14 1 N12 END HET 03M 42 HETNAM 03M (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3 HETNAM 2 03M -(3,4-difluorobenzyl)imidazolidine-2,4-dione FORMUL 03M C20 H14 Cl1 F2 N3 O2 RESIDUE 03N 27 CONECT N24 3 C25 HN24 H2 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 CONECT H2 1 N24 END HET 03N 27 HETNAM 03N 4-(aminomethyl)piperidine-1-carboximidamide FORMUL 03N C7 H16 N4 RESIDUE 03O 42 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O OXT CONECT O 1 C CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03O 42 HETSYN 03O 5-methyl tetrahydropteroic acid HETNAM 03O 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydrop HETNAM 2 03O teridin-6-yl]methyl}amino)benzoic acid FORMUL 03O C15 H18 N6 O3 RESIDUE 03P 63 CONECT N1 2 C1 C CONECT N3 3 C7 C8 HN3 CONECT C4 3 C5 N2 H4 CONECT C5 3 C4 C2 H5 CONECT C6 4 C7 N2 H6 H6A CONECT C7 4 N3 C6 H7 H7A CONECT C8 3 N3 O C9 CONECT C10 3 C15 C11 N4 CONECT C13 3 O1 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C18 C16 H17 CONECT C20 3 C21 C22 C19 CONECT C21 3 C20 C16 H21 CONECT C22 4 C20 F2 F F1 CONECT C24 4 C23 H24 H24A H24B CONECT F2 1 C22 CONECT F 1 C22 CONECT F1 1 C22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 C21 O1 CONECT O1 2 C13 C16 CONECT C12 3 C13 CL C11 CONECT CL 1 C12 CONECT C11 3 C10 C12 H11 CONECT C14 3 C13 C15 H14 CONECT N4 3 C10 C1 HN4 CONECT C1 3 N1 N4 C3 CONECT C 3 N1 N H CONECT C3 3 C1 C2 N2 CONECT C2 3 C5 C3 N CONECT N 2 C C2 CONECT N2 3 C4 C6 C3 CONECT O 1 C8 CONECT C9 4 C8 C23 H9 H9A CONECT C23 4 C24 C9 O2 C25 CONECT O2 2 C23 HO2 CONECT C25 4 C23 H25 H25A H25B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H 1 C CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO2 1 O2 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 03P 63 HETSYN 03P TAK-285 HETNAM 03P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl HETNAM 2 03P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydrox HETNAM 3 03P y-3-methylbutanamide FORMUL 03P C26 H25 Cl1 F3 N5 O3 RESIDUE 03Q 53 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C34 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C34 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C34 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C33 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 O20 C31 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT C31 3 C19 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C16 C31 H33 CONECT C34 3 N7 C10 C14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H33 1 C33 END HET 03Q 53 HETNAM 03Q 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridi HETNAM 2 03Q n-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}et HETNAM 3 03Q hanol FORMUL 03Q C22 H19 Cl1 F3 N5 O3 RESIDUE 03R 65 CONECT C1 3 N2 C3 O4 CONECT N2 2 C1 C5 CONECT C3 3 C1 C6 F7 CONECT O4 2 C1 C8 CONECT C5 3 N2 C9 O10 CONECT C6 3 C3 C9 N11 CONECT F7 1 C3 CONECT C8 3 O4 C12 C13 CONECT C9 3 C5 C6 F14 CONECT O10 2 C5 C15 CONECT N11 3 C6 C16 H11 CONECT C12 3 C8 C17 C18 CONECT C13 3 C8 C19 H13 CONECT F14 1 C9 CONECT C15 3 O10 C20 C21 CONECT C16 4 N11 C22 C23 H16 CONECT C17 3 C12 C24 H17 CONECT C18 3 C12 O25 O26 CONECT C19 3 C13 C24 H19 CONECT C20 3 C15 C27 H20 CONECT C21 3 C15 C28 H21 CONECT C22 4 C16 C29 H221 H222 CONECT C23 4 C16 H231 H232 H233 CONECT C24 3 C17 C19 H24 CONECT O25 1 C18 CONECT O26 2 C18 H26 CONECT C27 3 C20 C30 C31 CONECT C28 3 C21 C30 H28 CONECT C29 4 C22 C32 H291 H292 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C35 C36 CONECT N33 2 C31 H33 CONECT N34 3 C31 H341 H342 CONECT C35 3 C32 C37 H35 CONECT C36 3 C32 C38 H36 CONECT C37 3 C35 C39 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C37 C38 H39 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 03R 65 HETNAM 03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[( HETNAM 2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC HETNAM 3 03R ACID FORMUL 03R C29 H26 F2 N4 O4 RESIDUE 03S 9 CONECT S10 4 O11 O12 C13 OXT CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT OXT 2 S10 HXT CONECT HXT 1 OXT END HET 03S 9 HETNAM 03S methanesulfonic acid FORMUL 03S C1 H4 O3 S1 RESIDUE 03T 20 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT S1 2 C2 C8 CONECT C2 3 S S1 C3 CONECT O2 1 S CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 03T 20 HETNAM 03T 1-benzothiophene-2-sulfonamide FORMUL 03T C8 H7 N1 O2 S2 RESIDUE 03U 44 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 C7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 F13 CONECT C6 3 C4 C5 H6 CONECT C7 3 C2 C8 C9 CONECT C8 3 C7 C10 C14 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 N18 CONECT F13 1 C5 CONECT C14 3 C8 O15 O16 CONECT O15 2 C14 C17 CONECT O16 1 C14 CONECT C17 4 O15 H17 H17A H17B CONECT N18 3 C12 C19 HN18 CONECT C19 3 N18 C20 O21 CONECT C20 3 C19 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 O25 C26 CONECT C23 2 C20 N24 CONECT N24 1 C23 CONECT O25 2 C22 H171 CONECT C26 4 C22 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H171 1 O25 END HET 03U 44 HETNAM 03U methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4' HETNAM 2 03U -fluorobiphenyl-2-carboxylate FORMUL 03U C20 H17 F1 N2 O4 RESIDUE 03V 19 CONECT C1 3 C2 C7 H1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C7 C8 CONECT C7 3 C1 C5 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C4 C10 H11 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 03V 19 HETSYN 03V 2-Naphtol HETNAM 03V naphthalen-2-ol FORMUL 03V C10 H8 O1 RESIDUE 03W 15 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 HO3 CONECT O5 2 C1 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H1 1 C1 END HET 03W 15 HETNAM 03W (2R)-propane-1,1,2,3-tetrol FORMUL 03W C3 H8 O4 RESIDUE 03X 64 CONECT N1 2 C6 C7 CONECT N3 3 C20 C23 N4 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 C3 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C13 C17 O1 CONECT C13 3 C10 C14 F1 CONECT C15 3 C14 C16 N2 CONECT C17 3 C10 C16 H17 CONECT C20 3 N3 C22 C19 CONECT C21 3 C19 O5 N4 CONECT C22 4 C20 H22 H22A H22B CONECT C24 3 N4 C25 C29 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C11 4 O3 H11 H11A H11B CONECT O3 2 C11 C2 CONECT C2 3 O3 C3 C1 CONECT C3 3 C6 C2 H3 CONECT C1 3 C4 C2 O2 CONECT O2 2 C1 C12 CONECT C12 4 O2 H12 H12A H12B CONECT C9 3 C5 C8 O1 CONECT O1 2 C10 C9 CONECT C14 3 C13 C15 H14 CONECT F1 1 C13 CONECT C16 3 C15 C17 H16 CONECT N2 3 C15 C18 HN2 CONECT C18 3 N2 O4 C19 CONECT O4 1 C18 CONECT C19 3 C20 C21 C18 CONECT O5 1 C21 CONECT C23 4 N3 H23 H23A H23B CONECT N4 3 N3 C21 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 H27 CONECT C29 3 C24 C28 H29 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 END HET 03X 64 HETNAM 03X N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}- HETNAM 2 03X 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-c HETNAM 3 03X arboxamide FORMUL 03X C29 H25 F1 N4 O5 RESIDUE 03Y 17 CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT CA 4 CB C CM N CONECT CM 4 CA H21 H21A H21B CONECT N 3 CA H H2 CONECT O 1 C CONECT SG 2 CB HG CONECT HB2 1 CB CONECT HB3 1 CB CONECT H21 1 CM CONECT H21A 1 CM CONECT H21B 1 CM CONECT H 1 N CONECT H2 1 N CONECT HG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03Y 17 HETNAM 03Y 2-methyl-L-cysteine FORMUL 03Y C4 H9 N1 O2 S1 RESIDUE 03Z 39 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 03Z 39 HETNAM 03Z 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 03Z fonamide FORMUL 03Z C16 H14 N4 O3 S2 RESIDUE 040 25 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 C08 O11 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 HO10 CONECT O11 1 C07 CONECT C12 3 C03 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 H15 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 040 25 HETNAM 040 4-(2-methylphenyl)-2,4-dioxobutanoic acid FORMUL 040 C11 H10 O4 RESIDUE 041 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O21 CONECT O9 2 C3 C10 CONECT C10 3 O9 N11 C12 CONECT N11 2 C4 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O21 2 C6 H21 CONECT F22 1 C16 CONECT O23 2 C15 H23 CONECT C24 3 C2 C25 H24 CONECT C25 3 C24 H251 H252 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O HETNAM 2 041 L FORMUL 041 C15 H10 F1 N1 O3 RESIDUE 042 52 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C3 O1 C9 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 O8 C13 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 H131 H132 H133 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C14 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C14 4 C7 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT O6 1 C8 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 042 52 HETSYN 042 CA042; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 042 -THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T HETNAM 2 042 HREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 RESIDUE 043 22 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 HO03 CONECT C04 3 C02 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C15 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR14 C15 CONECT BR14 1 C13 CONECT C15 3 C09 C13 H15 CONECT HO03 1 O03 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET 043 22 HETNAM 043 4-(3-bromophenyl)-2,4-dioxobutanoic acid FORMUL 043 C10 H7 Br1 O4 RESIDUE 044 67 CONECT CAA 3 CAH CAI OBM CONECT CAB 3 CAC CAG HAB CONECT CAC 3 CAB NAD HAC CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAH CONECT CAF 3 CAE CAG CAJ CONECT CAG 3 CAB CAF OAK CONECT CAH 3 CAA CAE HAH CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT OAK 2 CAG CAL CONECT CAL 3 OAK CAM CAN CONECT CAM 3 CAL CAQ HAM CONECT CAN 3 CAL CAO FBG CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAR CONECT CAQ 3 CAM CAP HAQ CONECT NAR 3 CAP CAU HNAR CONECT CAS 3 CAT NAY OAZ CONECT CAT 3 CAS CAU CAX CONECT CAU 3 NAR CAT OAV CONECT OAV 1 CAU CONECT NAW 3 CAX NAY CBI CONECT CAX 3 CAT NAW CBH CONECT NAY 3 CAS NAW CBA CONECT OAZ 1 CAS CONECT CBA 3 NAY CBB CBC CONECT CBB 3 CBA CBE HBB CONECT CBC 3 CBA CBD HBC CONECT CBD 3 CBC CBF HBD CONECT CBE 3 CBB CBF HBE CONECT CBF 3 CBD CBE HBF CONECT FBG 1 CAN CONECT CBH 4 CAX HBH HBHA HBHB CONECT CBI 4 NAW CBJ HBI HBIA CONECT CBJ 4 CBI CBK OBL HBJ CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OBL 2 CBJ HOBL CONECT OBM 2 CAA CBN CONECT CBN 4 OBM HBN HBNA HBNB CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HNAR 1 NAR CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HOBL 1 OBL CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBNB 1 CBN END HET 044 67 HETNAM 044 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[( HETNAM 2 044 2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydr HETNAM 3 044 o-1H-pyrazole-4-carboxamide FORMUL 044 C30 H27 F1 N4 O5 RESIDUE 045 66 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT CBA 4 CAQ OAJ HBA HBAA CONECT CAQ 4 CBA CAS O1 OAA CONECT CAS 4 CAQ CAT OAF HAS CONECT CAT 4 CAS CAR OAG HAT CONECT CAR 4 CAT CAW OAA HAR CONECT CAW 4 CAR OAC HAW HAWA CONECT OAJ 2 CBA HOAJ CONECT O1 2 C1 CAQ CONECT OAF 2 CAS HOAF CONECT OAG 2 CAT HOAG CONECT OAA 2 CAQ CAR CONECT OAC 2 CAW CAU CONECT CBF 4 CAU OAN HBF HBFA CONECT CAU 4 OAC CBF CAV OAD CONECT CAV 4 CAU CAX OAH HAV CONECT CAX 4 CAV CAZ OAI HAX CONECT CAZ 4 CAX CBG OAD HAZ CONECT CBG 4 CAZ OAO HBG HBGA CONECT OAN 2 CBF HOAN CONECT OAH 2 CAV HOAH CONECT OAI 2 CAX HOAI CONECT OAD 2 CAU CAZ CONECT OAO 2 CBG HOAO CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HOAJ 1 OAJ CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HOAN 1 OAN CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAO 1 OAO END HET 045 66 HETSYN 045 6-KESTOSE HETNAM 045 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl al HETNAM 2 045 pha-D-glucopyranoside FORMUL 045 C18 H32 O16 RESIDUE 046 71 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C12 CONECT C6 3 C5 C7 C51 CONECT C7 3 C6 C9 H1 CONECT C9 3 C7 C11 H2 CONECT C11 3 C9 C12 N14 CONECT C12 3 C5 C11 H3 CONECT N14 3 C11 C16 H4 CONECT C16 3 N14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C26 CONECT C19 4 N18 C22 H5 H31 CONECT C22 4 C19 C25 H6 H32 CONECT C25 3 C22 C26 C32 CONECT C26 3 N18 C25 C27 CONECT C27 3 C26 C29 H7 CONECT C29 3 C27 C31 H8 CONECT C31 3 C29 C32 O34 CONECT C32 3 C25 C31 H9 CONECT O34 2 C31 C35 CONECT C35 3 O34 N36 C41 CONECT N36 2 C35 C37 CONECT C37 3 N36 N39 H10 CONECT N39 2 C37 C40 CONECT C40 3 N39 C41 N43 CONECT C41 3 C35 C40 H11 CONECT N43 3 C40 C45 H12 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 H13 H14 H15 CONECT C51 4 C6 N54 H16 H17 CONECT N54 3 C51 C55 C65 CONECT C55 4 N54 C58 H19 H20 CONECT C58 4 C55 N61 H21 H22 CONECT N61 3 C58 C62 C68 CONECT C62 4 N61 C65 H24 H25 CONECT C65 4 N54 C62 H26 H27 CONECT C68 4 N61 H28 H29 H30 CONECT H1 1 C7 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 N14 CONECT H5 1 C19 CONECT H6 1 C22 CONECT H7 1 C27 CONECT H8 1 C29 CONECT H9 1 C32 CONECT H10 1 C37 CONECT H11 1 C41 CONECT H12 1 N43 CONECT H13 1 C47 CONECT H14 1 C47 CONECT H15 1 C47 CONECT H16 1 C51 CONECT H17 1 C51 CONECT H19 1 C55 CONECT H20 1 C55 CONECT H21 1 C58 CONECT H22 1 C58 CONECT H24 1 C62 CONECT H25 1 C62 CONECT H26 1 C65 CONECT H27 1 C65 CONECT H28 1 C68 CONECT H29 1 C68 CONECT H30 1 C68 CONECT H31 1 C19 CONECT H32 1 C22 END HET 046 71 HETNAM 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylp HETNAM 2 046 iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-di HETNAM 3 046 hydro-1H-indole-1-carboxamide FORMUL 046 C28 H30 F3 N7 O3 RESIDUE 047 53 CONECT N1 3 C2 C5 C40 CONECT C2 3 N1 C3 C38 CONECT C3 3 C2 C4 C32 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 H71 H72 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 H121 H122 CONECT C15 4 C12 C17 C29 H15 CONECT C17 4 C15 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C15 C26 H291 H292 CONECT C32 3 C3 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 3 C2 C36 H38 CONECT C40 3 N1 C41 C48 CONECT C41 3 C40 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C46 C50 CONECT C46 3 C45 C48 H46 CONECT C48 3 C40 C46 H48 CONECT C50 4 C45 H501 H502 H503 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY HETNAM 2 047 L}METHANAMINE FORMUL 047 C23 H28 N2 RESIDUE 048 50 CONECT OAA 1 CAU CONECT OAB 1 CAV CONECT FAC 1 CAW CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAZ HAG CONECT CAH 3 CAF CAZ HAH CONECT CAI 3 CAJ CAW HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAK 3 CAL CAX HAK CONECT CAL 3 CAK CBC HAL CONECT CAM 3 CAX CBA HAM CONECT CAN 3 CAY CBB HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP HAPA CONECT CAQ 4 CAO CAU HAQ HAQA CONECT CAR 4 CAP CBA HAR HARA CONECT NAS 3 CAV CBB HNAS CONECT NAT 3 CAX CAY HNAT CONECT CAU 3 OAA CAQ CBC CONECT CAV 3 OAB NAS CAZ CONECT CAW 3 FAC CAI CBB CONECT CAX 3 CAK CAM NAT CONECT CAY 3 CAJ CAN NAT CONECT CAZ 3 CAG CAH CAV CONECT CBA 3 CAM CAR CBC CONECT CBB 3 CAN NAS CAW CONECT CBC 3 CAL CAU CBA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET 048 50 HETNAM 048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]ann HETNAM 2 048 ulen-2-yl)amino]phenyl}benzamide FORMUL 048 C24 H21 F1 N2 O2 RESIDUE 049 37 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 C1 CONECT C7 4 C8 C9 N22 H7 CONECT C8 4 C6 C7 H8 H8A CONECT C10 4 C9 C12 O13 C11 CONECT O21 2 C9 HO21 CONECT C9 4 C7 C10 O21 H9 CONECT C12 4 C10 O13 H12 H12A CONECT O13 2 C10 C12 CONECT C11 4 C10 H11 H11A H11B CONECT N22 3 C7 C23 HN22 CONECT C23 3 N22 C18 O49 CONECT C18 4 C23 H18 H18A H18B CONECT O49 1 C23 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO21 1 O21 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 049 37 HETNAM 049 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phen HETNAM 2 049 yl-D-xylitol FORMUL 049 C14 H19 N1 O3 RESIDUE 04A 59 CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT CAC 3 CAE CAF HAC CONECT CAD 3 CAG CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAD CAL HAH CONECT CAI 3 CAE CBD HAI CONECT CAJ 3 CAF CBD HAJ CONECT CAK 3 CAG CBE HAK CONECT CAL 3 CAH CBE HAL CONECT CAM 4 CAO SAY HAM HAMA CONECT CAN 4 CAP SAY HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAP 4 CAN CBG HAP HAPA CONECT CAQ 4 CBB CBD HAQ HAQA CONECT CAR 4 CBC CBE HAR HARA CONECT NAS 2 NAU CBF CONECT NAT 2 NAV CBG CONECT NAU 2 NAS CBH CONECT NAV 2 NAT CBI CONECT NAW 3 CBB CBH HNAW CONECT NAX 3 CBC CBI HNAX CONECT SAY 2 CAM CAN CONECT SAZ 2 CBF CBH CONECT SBA 2 CBG CBI CONECT CBB 3 OAA CAQ NAW CONECT CBC 3 OAB CAR NAX CONECT CBD 3 CAI CAJ CAQ CONECT CBE 3 CAK CAL CAR CONECT CBF 3 CAO NAS SAZ CONECT CBG 3 CAP NAT SBA CONECT CBH 3 NAU NAW SAZ CONECT CBI 3 NAV NAX SBA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET 04A 59 HETSYN 04A BPTES HETNAM 04A N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole- HETNAM 2 04A 5,2-diyl)]bis(2-phenylacetamide) FORMUL 04A C24 H24 N6 O2 S3 RESIDUE 04B 34 CONECT N22 3 C8 H28 H2 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 H3 O20 C10 CONECT H3 1 C9 CONECT O20 2 C9 H1 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H35 H36 H37 CONECT C12 4 C10 O13 H38 H39 CONECT O13 2 C12 H40 CONECT C7 4 C8 C6 H45 H46 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C3 C1 H50 CONECT C1 3 C6 C2 H51 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H39 1 C12 CONECT H40 1 O13 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C1 CONECT H2 1 N22 CONECT H1 1 O20 CONECT H32 1 C10 END HET 04B 34 HETNAM 04B 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol FORMUL 04B C12 H19 N1 O2 RESIDUE 04C 86 CONECT C29 3 O37 C30 N28 CONECT O37 1 C29 CONECT C30 4 C29 N31 H1 H2 CONECT N31 3 C30 C36 C32 CONECT O34 2 C35 C33 CONECT C36 4 N31 C35 H4 H5 CONECT C32 4 N31 C33 H10 H11 CONECT C35 4 O34 C36 H6 H7 CONECT C33 4 O34 C32 H8 H9 CONECT N28 3 C29 C27 H12 CONECT C27 4 N28 C26 C38 H13 CONECT C26 3 C27 O39 N25 CONECT O39 1 C26 CONECT C38 4 C27 H14 H15 H16 CONECT N25 3 C26 C24 H17 CONECT C24 4 N25 C40 C23 H18 CONECT C40 4 C24 C41 H19 H20 CONECT C41 3 C40 C48 C42 CONECT C48 3 C41 C47 H21 CONECT C47 3 C48 C44 H22 CONECT C44 3 C47 O45 C43 CONECT O45 2 C44 C46 CONECT C46 4 O45 H23 H24 H25 CONECT C43 3 C44 C42 H26 CONECT C42 3 C41 C43 H27 CONECT C23 3 C24 O49 N22 CONECT O49 1 C23 CONECT N22 3 C23 C8 H28 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 O21 C10 H30 CONECT O21 2 C9 H31 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H33 H34 H35 CONECT C12 4 C10 O13 H36 H37 CONECT O13 2 C12 H38 CONECT C7 4 C8 C6 H39 H40 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H41 CONECT C4 3 C5 C3 H42 CONECT C3 3 C4 C2 H43 CONECT C2 3 C3 C1 H44 CONECT C1 3 C6 C2 H45 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H4 1 C36 CONECT H5 1 C36 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H12 1 N28 CONECT H13 1 C27 CONECT H14 1 C38 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 N25 CONECT H18 1 C24 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C48 CONECT H27 1 C42 CONECT H22 1 C47 CONECT H26 1 C43 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H30 1 C9 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H38 1 O13 CONECT H39 1 C7 CONECT H40 1 C7 CONECT H41 1 C5 CONECT H42 1 C4 CONECT H43 1 C3 CONECT H44 1 C2 CONECT H45 1 C1 CONECT H31 1 O21 CONECT H32 1 C10 END HET 04C 86 HETNAM 04C 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L- HETNAM 2 04C alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol FORMUL 04C C31 H44 N4 O7 RESIDUE 04D 33 CONECT N5 3 C20 HN5 H2 CONECT O6 2 C21 HO6 CONECT O7 2 C27 HO7 CONECT C20 4 N5 C21 C26 H20 CONECT C21 4 O6 C20 C29 H21 CONECT C23 4 C24 C25 C26 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT C26 4 C20 C23 H26 H26A CONECT C27 4 O7 C29 H27 H27A CONECT C28 4 C29 H28 H28A H28B CONECT C29 4 C21 C27 C28 H29 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H2 1 N5 END HET 04D 33 HETNAM 04D (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol FORMUL 04D C9 H21 N1 O2 RESIDUE 04E 8 CONECT C1 3 O1 CH3 OXT CONECT O1 1 C1 CONECT CH3 4 C1 H1 H2 I1 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT I1 1 CH3 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 04E 8 HETNAM 04E iodoacetic acid FORMUL 04E C2 H3 I1 O2 RESIDUE 04F 29 CONECT N19 3 C20 H15 H2 CONECT C20 4 N19 C21 C24 H16 CONECT C21 4 C20 O22 H17 S1 CONECT O22 2 C21 H19 CONECT C24 4 C20 C25 H20 H21 CONECT C25 4 C24 C26 C29 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 N28 H25 H26 CONECT N28 3 C27 C29 H27 CONECT C29 3 C25 N28 O30 CONECT O30 1 C29 CONECT H15 1 N19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 N28 CONECT S1 4 C21 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 H31 CONECT H31 1 O3 CONECT H2 1 N19 END HET 04F 29 HETNAM 04F (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl] HETNAM 2 04F propane-1-sulfonic acid FORMUL 04F C7 H14 N2 O5 S1 RESIDUE 04G 23 CONECT O4 2 C23 HO4 CONECT O5 2 C25 C28 CONECT N6 2 C26 C27 CONECT O6 1 C30 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 O4 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 O5 C24 C26 CONECT C26 3 N6 C21 C25 CONECT C27 3 N6 C28 C32 CONECT C28 3 O5 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 O6 C29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET 04G 23 HETSYN 04G RESORUFIN HETNAM 04G 7-hydroxy-3H-phenoxazin-3-one FORMUL 04G C12 H7 N1 O3 RESIDUE 04H 27 CONECT N19 3 C23 H19 H2 CONECT C23 4 N19 C26 H231 H232 CONECT C26 4 C23 C28 C29 H26 CONECT C28 4 C26 N30 H281 H282 CONECT C29 4 C26 C31 H291 H292 CONECT N30 3 C28 C32 C33 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 N30 C31 H321 H322 CONECT C33 3 N30 N34 N35 CONECT N34 3 C33 H341 H342 CONECT N35 2 C33 H35 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 N35 CONECT H2 1 N19 END HET 04H 27 HETNAM 04H (3S)-3-(aminomethyl)piperidine-1-carboximidamide FORMUL 04H C7 H16 N4 RESIDUE 04J 52 CONECT C 3 N O C11 CONECT N 3 C CA HN CONECT O 1 C CONECT N1 2 C2 C8A CONECT O1 1 CT CONECT C2 3 N1 N3 NA2 CONECT O2 2 CT HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT CT 3 O1 O2 CA CONECT N10 3 C9 C14 HN10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN 1 N CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 CONECT HOE2 1 OE2 END HET 04J 52 HETSYN 04J N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)- HETSYN 2 04J L-glutamic acid HETNAM 04J Aminopterin FORMUL 04J C19 H20 N8 O5 RESIDUE 04K 63 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N13 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 C8 C29 CONECT C8 3 N7 C9 O28 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C30 C34 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O20 2 C17 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 N23 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 C8 CONECT C29 4 N7 H29 H29A H29B CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 F35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C12 C33 H34 CONECT F35 1 C32 CONECT H4 1 C4 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 END HET 04K 63 HETNAM 04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluoro HETNAM 2 04K phenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 04K C26 H28 F1 N5 O3 RESIDUE 04L 59 CONECT C1 3 N2 N3 C17 CONECT N2 3 C1 C4 HN2 CONECT N3 2 C1 C6 CONECT C4 3 N2 C6 N8 CONECT C5 3 C7 N9 O18 CONECT C6 3 N3 C4 C10 CONECT C7 3 C5 C16 C19 CONECT N8 2 C4 C22 CONECT N9 3 C5 C14 HN9 CONECT C10 3 C6 C14 H10 CONECT C11 3 C12 N13 O21 CONECT C12 3 C11 C15 H12 CONECT N13 3 C11 C20 HN13 CONECT C14 3 N9 C10 C22 CONECT C15 3 C12 C25 H15 CONECT C16 3 C7 C20 H16 CONECT C17 3 C1 C27 C28 CONECT O18 1 C5 CONECT C19 3 C7 C23 C26 CONECT C20 3 N13 C16 C24 CONECT O21 1 C11 CONECT C22 3 N8 C14 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C20 C23 H24 CONECT C25 3 C15 C29 C30 CONECT C26 4 C19 H26 H26A H26B CONECT C27 3 C17 C31 H27 CONECT C28 3 C17 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C25 C34 H30 CONECT C31 3 C27 C35 H31 CONECT C32 3 C28 C35 H32 CONECT C33 3 C29 C36 H33 CONECT C34 3 C30 C36 H34 CONECT C35 3 C31 C32 H35 CONECT C36 3 C33 C34 H36 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN2 1 N2 END HET 04L 59 HETNAM 04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{ HETNAM 2 04L [(2E)-3-phenylprop-2-enoyl]amino}benzamide FORMUL 04L C29 H23 N5 O2 RESIDUE 04M 70 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 2 CBB HOAB CONECT OAC 1 SBI CONECT OAD 1 SBI CONECT OAE 1 CBB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CBC HAG CONECT CAH 3 CAF CBD HAH CONECT CAI 3 CAJ CBE HAI CONECT CAJ 3 CAI CBF HAJ CONECT CAK 3 CBC CBD HAK CONECT CAL 3 CBE CBG HAL CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR OAZ HAS HASA CONECT CAT 4 CAW OAY HAT HATA CONECT CAU 4 CAX OAY HAU HAUA CONECT CAV 4 OBA CBC HAV HAVA CONECT CAW 4 CAT NBH HAW HAWA CONECT CAX 4 CAU NBH HAX HAXA CONECT OAY 2 CAT CAU CONECT OAZ 2 CAS CBD CONECT OBA 2 CAV CBF CONECT CBB 3 OAB OAE CBG CONECT CBC 3 CAG CAK CAV CONECT CBD 3 CAH CAK OAZ CONECT CBE 3 CAI CAL SBI CONECT CBF 3 CAJ OBA CBG CONECT CBG 3 CAL CBB CBF CONECT NBH 3 CAW CAX SBI CONECT SBI 4 OAC OAD CBE NBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET 04M 70 HETSYN 04M BPH-1158 HETNAM 04M 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}b HETNAM 2 04M enzoic acid FORMUL 04M C26 H35 N1 O7 S1 RESIDUE 04N 36 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBP CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBP CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 CAN CBC HAP CONECT CBC 3 CAO CAP CBP CONECT CBP 4 O4 O6 CBC HBP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HBP 1 CBP CONECT H7 1 O1 END HET 04N 36 HETNAM 04N 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-gluco HETNAM 2 04N pyranose FORMUL 04N C13 H17 N1 O5 RESIDUE 04O 42 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 H2 CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C35 4 C45 CBJ H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 CBJ CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 CBJ CONECT C66 3 C16 C56 H66 CONECT CBJ 4 C35 O41 O61 HBJ CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H66 1 C66 CONECT HBJ 1 CBJ CONECT H2 1 O11 END HET 04O 42 HETNAM 04O 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha- HETNAM 2 04O D-glucopyranose FORMUL 04O C15 H21 N1 O5 RESIDUE 04P 26 CONECT C20 4 C27 H201 H202 OXT CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H321 H322 CONECT C33 4 C27 C38 H331 H332 CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H381 H382 CONECT C40 4 N37 C38 H401 H402 CONECT C41 3 N37 N42 N43 CONECT N42 2 C41 H42 CONECT N43 3 C41 H431 H432 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT END HET 04P 26 HETNAM 04P (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide FORMUL 04P C7 H15 N3 O1 RESIDUE 04Q 23 CONECT N5 3 C9 C10 H2 CONECT C9 4 N5 C16 H91C H92C CONECT C10 4 N5 C17 H101 H102 CONECT C16 3 C9 C21 C22 CONECT C17 3 C10 O23 O24 CONECT C21 3 C16 C28 H21 CONECT C22 3 C16 C29 H22 CONECT O23 2 C17 H23 CONECT O24 1 C17 CONECT C28 3 C21 C34 H28 CONECT C29 3 C22 C34 H29 CONECT C34 3 C28 C29 H34 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H2 1 N5 END HET 04Q 23 HETNAM 04Q N-benzylglycine FORMUL 04Q C9 H11 N O2 RESIDUE 04R 28 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N CONECT N 3 N6 C8 CA CONECT C8 3 N C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT CA 4 N C H14 H14A CONECT C 3 CA O OXT CONECT O 1 C CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 CA CONECT H14A 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 04R 28 HETNAM 04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl HETNAM 2 04R ]acetic acid FORMUL 04R C10 H11 F3 N2 O2 RESIDUE 04S 16 CONECT N29 3 C30 HN29 H2 CONECT C30 4 N29 C31 C34 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C30 C33 H34 H34A CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H2 1 N29 END HET 04S 16 HETNAM 04S (3R)-pyrrolidin-3-amine FORMUL 04S C4 H10 N2 RESIDUE 04T 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N14 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 4 S7 H10 H10A H10B CONECT N11 3 C4 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT N14 3 C3 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 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 HN21 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H23 H23A H23B CONECT O24 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 04T 39 HETNAM 04T N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)ac HETNAM 2 04T etamide FORMUL 04T C15 H15 N3 O5 S1 RESIDUE 04U 20 CONECT O9 1 C8 CONECT C8 3 O9 C10 OXT CONECT C10 4 C8 C25 N11 H10 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C25 N26 C23 H24 CONECT N26 2 C24 N27 CONECT N27 2 N26 N28 CONECT N28 2 N27 H28 CONECT C23 4 C24 N11 H231 H232 CONECT N11 3 C10 C23 H2 CONECT H10 1 C10 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 N28 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT CONECT H2 1 N11 END HET 04U 20 HETNAM 04U azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-aza HETNAM 2 04U nium FORMUL 04U C5 H9 N4 O2 1+ RESIDUE 04V 18 CONECT N7 3 C6 C3 H2 CONECT C6 4 N7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 N7 C4 C1 H3 CONECT C1 3 C3 N2 OXT CONECT N2 2 C1 H21N CONECT OXT 2 C1 HXT CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT HXT 1 OXT CONECT H2 1 N7 END HET 04V 18 HETNAM 04V (2S)-pyrrolidine-2-carboximidic acid FORMUL 04V C5 H10 N2 O1 RESIDUE 04W 62 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 2 CAY HOAB CONECT OAC 1 NBE CONECT OAD 1 CAY CONECT OAE 1 NBE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAZ HAG CONECT CAH 3 CAF CBA HAH CONECT CAI 3 CAJ CBB HAI CONECT CAJ 3 CAI CBC HAJ CONECT CAK 3 CAZ CBA HAK CONECT CAL 3 CBB CBD HAL CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT OAW HAU HAUA CONECT CAV 4 OAX CAZ HAV HAVA CONECT OAW 2 CAU CBA CONECT OAX 2 CAV CBC CONECT CAY 3 OAB OAD CBD CONECT CAZ 3 CAG CAK CAV CONECT CBA 3 CAH CAK OAW CONECT CBB 3 CAI CAL NBE CONECT CBC 3 CAJ OAX CBD CONECT CBD 3 CAL CAY CBC CONECT NBE 3 OAC OAE CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 04W 62 HETSYN 04W BPH-1186 HETNAM 04W 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid FORMUL 04W C24 H31 N1 O6 RESIDUE 04X 34 CONECT C2 4 C1 O1 H4 H5 CONECT C 3 CA O OXT CONECT N1 3 C1 C4 C0 CONECT C1 4 C2 N1 H15 H16 CONECT O1 2 C2 C3 CONECT CA 4 C N CB H18 CONECT N 3 CA CE H2 CONECT O 1 C CONECT C4 4 N1 C3 H32 H33 CONECT CB 4 CA CG H39 H40 CONECT CG 3 CB CD H41 CONECT CD 3 CG CE C0 CONECT CE 4 N CD H44 H45 CONECT C0 4 N1 CD H55 H56 CONECT C3 4 O1 C4 H63 H64 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H18 1 CA CONECT H32 1 C4 CONECT H33 1 C4 CONECT H39 1 CB CONECT H40 1 CB CONECT H41 1 CG CONECT H44 1 CE CONECT H45 1 CE CONECT H55 1 C0 CONECT H56 1 C0 CONECT H63 1 C3 CONECT H64 1 C3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 04X 34 HETNAM 04X (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridin HETNAM 2 04X e-2-carboxylic acid FORMUL 04X C11 H18 N2 O3 RESIDUE 04Y 47 CONECT C4 3 C2 C9 H1 CONECT C5 3 C3 C9 H2 CONECT C6 3 C7 C10 H3 CONECT C7 3 C6 N21 H4 CONECT C8 3 C11 N21 H5 CONECT C10 3 C6 C9 C11 CONECT C13 4 C20 C14 H6 H7 CONECT C15 4 C17 C19 H8 H9 CONECT C17 4 C15 N22 H10 H11 CONECT C20 4 C13 C14 N23 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C4 C1 H14 CONECT C3 3 C5 C1 H15 CONECT C9 3 C4 C5 C10 CONECT C11 3 C8 C10 N22 CONECT C12 3 C19 N23 O24 CONECT C14 4 C13 C20 H16 H17 CONECT C16 4 C18 C19 H18 H19 CONECT C18 4 C16 N22 H20 H21 CONECT C19 4 C15 C12 C16 H22 CONECT N21 2 C7 C8 CONECT N22 3 C17 C11 C18 CONECT N23 3 C20 C12 H23 CONECT O24 1 C12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 N23 END HET 04Y 47 HETNAM 04Y N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carb HETNAM 2 04Y oxamide FORMUL 04Y C20 H23 N3 O1 RESIDUE 04Z 43 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 O6 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT O6 2 C2 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 04Z 43 HETNAM 04Z 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino HETNAM 2 04Z }benzenesulfonamide FORMUL 04Z C17 H16 N4 O4 S2 RESIDUE 051 60 CONECT N30 1 C30 CONECT C30 2 N30 C27 CONECT C27 3 C30 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 F25 C24 CONECT F25 1 C25 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C24 3 C25 C29 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C21 C19 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C16 3 C15 C18 C17 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 S11 CONECT S11 4 C12 O32 O33 N CONECT O32 1 S11 CONECT O33 1 S11 CONECT N 3 S11 C1 H CONECT C1 4 N C3 C2 H1 CONECT C3 4 C1 C6 H31C H32C CONECT C6 4 C3 C4 H61C H62C CONECT C4 4 C6 C8 C5 H4 CONECT C8 3 C4 O4 O3 CONECT O4 2 C8 HA CONECT O3 1 C8 CONECT C5 4 C4 C2 H51C H52C CONECT C2 4 C1 C5 C7 H2 CONECT C7 3 C2 O1 O2 CONECT O1 2 C7 HB CONECT O2 1 C7 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H 1 N CONECT H1 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HA 1 O4 CONECT HB 1 O1 END HET 051 60 HETNAM 051 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHAL HETNAM 2 051 EN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACI HETNAM 3 051 D FORMUL 051 C26 H23 F1 N2 O7 S1 RESIDUE 052 70 CONECT C11 3 C21 C10 C12 CONECT C13 3 C14 C18 H1 CONECT C14 3 C13 C15 H2 CONECT C16 3 C17 O2 C15 CONECT C17 3 C16 C18 H3 CONECT C18 3 C13 C17 H4 CONECT C19 3 C24 C25 C20 CONECT C21 3 C11 C22 C20 CONECT C22 3 C21 C23 H5 CONECT C23 3 C22 C25 H6 CONECT C24 4 C19 H7 H8 H9 CONECT C25 3 C19 C23 C26 CONECT C26 3 C25 O3 N6 CONECT C28 4 C29 C27 H10 H11 CONECT C29 4 C28 C27 H12 H13 CONECT C1 4 C2 N1 H14 H15 CONECT C2 4 C1 O1 H16 H17 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H18 H19 CONECT C4 4 C3 N1 H20 H21 CONECT N1 3 C1 C4 C5 CONECT C5 4 N1 C6 H23 H24 CONECT C6 4 C5 N2 H25 H26 CONECT N2 3 C6 C7 H27 CONECT N3 2 C9 C12 CONECT C7 3 N2 C8 N4 CONECT C8 3 C7 C9 H28 CONECT C9 3 N3 C8 O2 CONECT C10 3 C11 N5 H29 CONECT C12 3 C11 N3 N4 CONECT N4 3 C7 C12 N5 CONECT N5 2 C10 N4 CONECT O2 2 C16 C9 CONECT C15 3 C14 C16 H30 CONECT C20 3 C19 C21 H31 CONECT O3 1 C26 CONECT N6 3 C26 C27 H32 CONECT C27 4 C28 C29 N6 H33 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C22 CONECT H6 1 C23 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H23 1 C5 CONECT H24 1 C5 CONECT H25 1 C6 CONECT H26 1 C6 CONECT H27 1 N2 CONECT H28 1 C8 CONECT H29 1 C10 CONECT H30 1 C15 CONECT H31 1 C20 CONECT H32 1 N6 CONECT H33 1 C27 END HET 052 70 HETNAM 052 N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]a HETNAM 2 052 mino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide FORMUL 052 C29 H32 N6 O3 RESIDUE 053 46 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O30 CONECT C7 3 C8 C12 C24 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 N31 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C16 C25 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C18 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C15 C17 N19 CONECT N19 3 C18 C20 C24 CONECT C20 3 N19 C21 C22 CONECT C21 3 C1 C17 C20 CONECT C22 3 C20 O23 O26 CONECT O23 1 C22 CONECT C24 4 C7 N19 H24 H24A CONECT C25 4 C13 F27 F28 F29 CONECT O26 2 C22 HO26 CONECT F27 1 C25 CONECT F28 1 C25 CONECT F29 1 C25 CONECT O30 1 C6 CONECT N31 3 C9 HN31 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO26 1 O26 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET 053 46 HETNAM 053 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyr HETNAM 2 053 idin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic a HETNAM 3 053 cid FORMUL 053 C21 H15 F3 N4 O3 RESIDUE 054 49 CONECT C1 3 C2 C4 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 C13 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 N21 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 4 N7 C14 H13 H13A CONECT C14 3 C13 C16 C20 CONECT C15 4 C1 F32 F33 F34 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N35 CONECT C20 3 C14 C19 H20 CONECT N21 3 C9 C22 C24 CONECT C22 3 N21 N23 O26 CONECT N23 3 C22 C29 HN23 CONECT C24 3 N21 O25 C28 CONECT O25 1 C24 CONECT O26 1 C22 CONECT C27 3 C28 S31 H27 CONECT C28 3 C24 C27 C29 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 S31 H30 CONECT S31 2 C27 C30 CONECT F32 1 C15 CONECT F33 1 C15 CONECT F34 1 C15 CONECT N35 3 C19 HN35 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H30 1 C30 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET 054 49 HETNAM 054 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydr HETNAM 2 054 othieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1 HETNAM 3 054 H-indole-2-carboxylic acid FORMUL 054 C22 H14 F3 N5 O4 S1 RESIDUE 055 57 CONECT CL1 1 C30 CONECT C30 3 CL1 C29 C25 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C31 C25 CONECT C31 4 C26 H31 H31A H31B CONECT C25 3 C30 C26 N24 CONECT N24 3 C25 C23 HN24 CONECT C23 3 N24 O33 N22 CONECT O33 1 C23 CONECT N22 3 C23 C5 HN22 CONECT C5 3 N22 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C2 3 C1 C10 C3 CONECT C10 3 C9 C2 H10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C11 CONECT C11 3 C4 O14 N12 CONECT O14 1 C11 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C16 C46 H13 CONECT C16 3 C13 O21 O20 CONECT O21 2 C16 HO21 CONECT O20 1 C16 CONECT C46 3 C13 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN24 1 N24 CONECT HN22 1 N22 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT HO21 1 O21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 055 57 HETNAM 055 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}na HETNAM 2 055 phthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid FORMUL 055 C27 H22 Cl1 N3 O4 RESIDUE 056 32 CONECT O17 2 C16 H17 CONECT C16 3 O17 O18 C12 CONECT O18 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT S8 2 C9 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 S8 H91C H92C CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 4 S8 C2 H71C H72C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 CL2 CONECT CL2 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 O17 END HET 056 32 HETNAM 056 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACI HETNAM 2 056 D FORMUL 056 C15 H12 Cl2 O2 S1 RESIDUE 057 49 CONECT O21 1 C20 CONECT C20 3 O21 N22 C15 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C26 C27 C24 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C23 H27 H27A H27B CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT C15 3 C20 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C18 3 C16 C13 H18 CONECT C13 3 C18 N11 C14 CONECT N11 3 C13 C19 C12 CONECT C19 4 N11 H19 H19A H19B CONECT C12 3 N11 C10 H12 CONECT C17 3 C15 C14 H17 CONECT C14 3 C13 C17 C10 CONECT C10 3 C12 C14 C9 CONECT C9 3 C10 N5 C8 CONECT N5 3 C9 C6 HN5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C6 CONECT C3 3 C7 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C6 3 N5 C7 N4 CONECT N4 2 C6 C1 CONECT C1 3 C2 N4 H1 CONECT HN22 1 N22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H12 1 C12 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 057 49 HETNAM 057 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[ HETNAM 2 057 2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide FORMUL 057 C21 H22 N4 O2 RESIDUE 058 42 CONECT C1 3 CL1 C2 C4 CONECT F1 1 C16 CONECT N1 3 C5 C8 C9 CONECT O1 2 C10 HO1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C10 CONECT C3 3 C2 C8 H3 CONECT C4 3 C1 C7 H4 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C4 C6 C8 CONECT C8 3 N1 C3 C7 CONECT C9 4 N1 C17 H9 H9A CONECT C10 3 O1 O2 C5 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 F1 C11 C15 CONECT C17 3 C9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 058 42 HETNAM 058 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carbox HETNAM 2 058 ylic acid FORMUL 058 C22 H15 Cl1 F1 N1 O2 RESIDUE 059 63 CONECT C36 3 C37 C35 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C35 H40 CONECT C35 3 C36 C40 C34 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 059 63 HETNAM 059 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-ME HETNAM 2 059 THYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORY HETNAM 3 059 L}PROPANOIC ACID FORMUL 059 C22 H31 N2 O6 P1 S1 RESIDUE 05A 74 CONECT C4 4 O2' C4'1 HC31 HC32 CONECT C1' 4 C2' N1 O4' H1' CONECT C7 4 C4' O31 H71 H72 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' O31 H2'1 CONECT C21 3 N11 N31 O21 CONECT C11 4 C1 C3'1 H2 H3 CONECT C3' 4 C2' C4' O3' H3' CONECT C41 3 C51 N31 O41 CONECT C4' 4 C7 C3' C5' O4' CONECT C8 3 C5 N3 O4 CONECT C51 3 C41 C61 C5A CONECT C5' 4 C4' N5' H5'1 H5'2 CONECT C5 3 C8 C6 C5M CONECT C6 3 C5 N1 H6 CONECT C61 3 C51 N11 H61 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C5M 4 C5 H51 H52 H53 CONECT C1 3 C11 N5' O1 CONECT N1 3 C1' C2 C6 CONECT N11 3 C21 C61 C1'1 CONECT N5' 3 C5' C1 HN5' CONECT N3 3 C2 C8 HN3 CONECT N31 3 C21 C41 H31 CONECT O2 1 C2 CONECT O21 1 C21 CONECT O2' 2 C4 C2'1 CONECT O3' 2 C3' HO3' CONECT O31 2 C7 C2' CONECT O41 1 C41 CONECT O4' 2 C1' C4' CONECT O4 1 C8 CONECT O1 1 C1 CONECT O5' 2 P C5'1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1'1 4 N11 C2'1 O4'1 H1 CONECT C2'1 4 O2' C1'1 C3'1 HC21 CONECT C3'1 4 C11 C2'1 C4'1 H3'1 CONECT C4'1 4 C4 C3'1 C5'1 O4'1 CONECT C5'1 4 O5' C4'1 HC51 HC52 CONECT O4'1 2 C1'1 C4'1 CONECT HC31 1 C4 CONECT HC32 1 C4 CONECT H1' 1 C1' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2'1 1 C2' CONECT H2 1 C11 CONECT H3 1 C11 CONECT H3' 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H61 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT HN5' 1 N5' CONECT HN3 1 N3 CONECT H31 1 N31 CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT H1 1 C1'1 CONECT HC21 1 C2'1 CONECT H3'1 1 C3'1 CONECT HC51 1 C5'1 CONECT HC52 1 C5'1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 05A 74 HETNAM 05A [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimi HETNAM 2 05A din-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxid HETNAM 3 05A anylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2 HETNAM 4 05A .2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2, HETNAM 5 05A 5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phos HETNAM 6 05A phate FORMUL 05A C24 H30 N5 O14 P RESIDUE 05B 51 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O10 C12 CONECT N5 3 C8 C9 HN5 CONECT C6 4 C1 C9 H6 H6A CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 N5 C7 H8 H8A CONECT C9 4 N5 C6 H9 H9A CONECT O10 1 C4 CONECT C11 3 C1 C12 N15 CONECT C12 3 C4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C16 CONECT N15 3 C11 C14 HN15 CONECT C16 3 C14 C17 N21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 O30 CONECT C27 3 C24 C26 O28 CONECT O28 2 C27 C29 CONECT C29 4 O28 O30 H29 H29A CONECT O30 2 C26 C29 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 END HET 05B 51 HETNAM 05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihyd HETNAM 2 05B rospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)- HETNAM 3 05B one FORMUL 05B C22 H21 N5 O3 RESIDUE 05C 74 CONECT C10 3 C09 C36 N11 CONECT C13 4 C12 C14 H1 H2 CONECT C15 3 C14 C16 N17 CONECT C20 4 C21 O19 H3 H4 CONECT C21 4 C20 C22 N25 H5 CONECT C22 4 C21 C23 H6 H7 CONECT C24 4 C23 N25 H8 H9 CONECT C26 4 N25 H10 H11 H12 CONECT C28 3 C14 N27 N29 CONECT C01 4 C02 H13 H14 H15 CONECT C02 3 C01 C03 C36 CONECT C03 3 C02 C04 H16 CONECT C04 3 C03 C05 H17 CONECT C05 3 C04 C06 H18 CONECT C06 3 C05 C07 C36 CONECT C07 3 C06 C08 H19 CONECT C08 3 C07 C09 H20 CONECT C09 3 C10 C08 H21 CONECT C12 4 C13 N11 H22 H23 CONECT C14 3 C13 C15 C28 CONECT C16 4 C15 N11 H24 H25 CONECT C18 3 N17 N27 O19 CONECT C23 4 C22 C24 H26 H27 CONECT C30 4 C31 N29 H28 H29 CONECT C31 4 C30 N32 H30 H31 CONECT C33 4 C34 N32 H32 H33 CONECT C34 4 C33 C35 N29 H34 CONECT C35 4 C34 H35 H36 H37 CONECT C36 3 C10 C02 C06 CONECT N11 3 C10 C12 C16 CONECT N17 2 C15 C18 CONECT N25 3 C21 C24 C26 CONECT N27 2 C28 C18 CONECT N29 3 C28 C30 C34 CONECT N32 3 C31 C33 H39 CONECT O19 2 C20 C18 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C01 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C03 CONECT H17 1 C04 CONECT H18 1 C05 CONECT H19 1 C07 CONECT H20 1 C08 CONECT H21 1 C09 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C33 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C35 CONECT H39 1 N32 END HET 05C 74 HETNAM 05C 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazi HETNAM 2 05C n-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6, HETNAM 3 05C 8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine FORMUL 05C C29 H38 N6 O1 RESIDUE 05D 46 CONECT C4 3 C8 N18 H1 CONECT C5 3 C6 N20 H2 CONECT C6 3 C5 C15 C3 CONECT C7 3 C8 C1 N20 CONECT C8 3 C4 C7 N21 CONECT C10 4 C12 C14 H3 H4 CONECT C13 4 C11 N21 H5 H6 CONECT C15 4 C6 H7 H8 H9 CONECT C17 4 N22 H10 H11 H12 CONECT C1 3 C7 C2 H13 CONECT C2 3 C1 N18 H14 CONECT C3 3 C6 N19 H15 CONECT C9 3 C14 N22 O23 CONECT C11 4 C13 C14 H16 H17 CONECT C12 4 C10 N21 H18 H19 CONECT C14 4 C10 C9 C11 H20 CONECT C16 4 N22 H21 H22 H23 CONECT N18 2 C4 C2 CONECT N19 2 C3 N20 CONECT N20 3 C5 C7 N19 CONECT N21 3 C8 C13 C12 CONECT N22 3 C17 C9 C16 CONECT O23 1 C9 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 END HET 05D 46 HETNAM 05D N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-y HETNAM 2 05D l]piperidine-4-carboxamide FORMUL 05D C17 H23 N5 O1 RESIDUE 05E 37 CONECT C80 4 C81 O97 O1 H1 CONECT C81 4 C80 C90 O82 H2 CONECT C85 4 C86 O84 H3 H4 CONECT C86 4 C85 N87 H5 H6 CONECT C90 4 C81 C92 O91 H7 CONECT C92 4 C90 C94 O93 H8 CONECT C94 4 C92 C95 O97 H9 CONECT C95 4 C94 O96 H10 H11 CONECT N87 3 C86 H12 H13 CONECT O82 2 C81 P83 CONECT O84 2 C85 P83 CONECT O88 2 P83 H15 CONECT O89 1 P83 CONECT O91 2 C90 H16 CONECT O93 2 C92 H17 CONECT O96 2 C95 H18 CONECT O97 2 C80 C94 CONECT P83 4 O82 O84 O88 O89 CONECT O1 2 C80 H19 CONECT H1 1 C80 CONECT H2 1 C81 CONECT H3 1 C85 CONECT H4 1 C85 CONECT H5 1 C86 CONECT H6 1 C86 CONECT H7 1 C90 CONECT H8 1 C92 CONECT H9 1 C94 CONECT H10 1 C95 CONECT H11 1 C95 CONECT H12 1 N87 CONECT H13 1 N87 CONECT H15 1 O88 CONECT H16 1 O91 CONECT H17 1 O93 CONECT H18 1 O96 CONECT H19 1 O1 END HET 05E 37 HETNAM 05E 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydro HETNAM 2 05E xymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosp HETNAM 3 05E hate FORMUL 05E C8 H18 N1 O9 P1 RESIDUE 05F 75 CONECT C14 3 C13 C15 C28 CONECT C10 3 C09 C37 N11 CONECT C12 4 C13 N11 H1 H2 CONECT C13 4 C14 C12 H3 H4 CONECT C01 4 C02 H5 H6 H7 CONECT C02 3 C01 C03 C37 CONECT C03 3 C02 C04 H8 CONECT C04 3 C03 C05 H9 CONECT C05 3 C04 C06 H10 CONECT C06 3 C05 C07 C37 CONECT C07 3 C06 C08 H11 CONECT C08 3 C07 C09 H12 CONECT C09 3 C10 C08 H13 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 N11 H14 H15 CONECT C18 3 N17 N27 O19 CONECT C20 4 C21 O19 H16 H17 CONECT C21 4 C20 C22 N25 H18 CONECT C22 4 C21 C23 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 N25 H23 H24 CONECT C26 4 N25 H25 H26 H27 CONECT C28 3 C14 N27 N29 CONECT C30 4 C31 C36 N29 H28 CONECT C31 4 C30 C32 H29 H30 CONECT C32 4 C31 C33 H31 H32 CONECT C33 4 C32 C34 N29 H33 CONECT C34 4 C33 N35 H34 H35 CONECT C36 4 C30 N35 H36 H37 CONECT C37 3 C10 C02 C06 CONECT N11 3 C10 C12 C16 CONECT N17 2 C15 C18 CONECT N25 3 C21 C24 C26 CONECT N27 2 C18 C28 CONECT N29 3 C28 C30 C33 CONECT N35 3 C34 C36 H39 CONECT O19 2 C18 C20 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C03 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C32 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C34 CONECT H36 1 C36 CONECT H37 1 C36 CONECT H39 1 N35 END HET 05F 75 HETNAM 05F 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-( HETNAM 2 05F 8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin HETNAM 3 05F -2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin HETNAM 4 05F e FORMUL 05F C30 H38 N6 O1 RESIDUE 05G 46 CONECT C13 3 C12 C14 C18 CONECT C12 3 C13 C11 H1 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C09 O08 CONECT C01 4 C02 H3 H4 H5 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 N01 CONECT C05 3 C04 C06 O04 CONECT C06 3 C05 C07 H7 CONECT C07 3 C02 C06 S01 CONECT C08 4 O04 H8 H9 H10 CONECT C09 3 C10 C14 N02 CONECT C14 3 C13 C09 C15 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 S02 CONECT C18 3 C13 C17 H13 CONECT N01 2 C04 N02 CONECT N02 2 C09 N01 CONECT O01 1 S01 CONECT O02 2 S01 H15 CONECT O03 1 S01 CONECT O04 2 C05 C08 CONECT O05 1 S02 CONECT O06 1 S02 CONECT O07 2 S02 H16 CONECT O08 2 C10 H14 CONECT S01 4 C07 O01 O02 O03 CONECT S02 4 C17 O05 O06 O07 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C03 CONECT H7 1 C06 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 O08 CONECT H15 1 O02 CONECT H16 1 O07 END HET 05G 46 HETNAM 05G 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diaz HETNAM 2 05G enyl]naphthalene-2-sulfonic acid FORMUL 05G C18 H16 N2 O8 S2 RESIDUE 05H 72 CONECT C1 3 C11 N5' O1 CONECT C1' 4 C2' N1 O4' H1' CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C21 3 N11 N31 O21 CONECT C3 4 O2' C4'1 HC31 HC32 CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C41 3 C51 N31 O41 CONECT C5 3 C4 C6 C5M CONECT C5' 4 C4' N5' H5'1 H5'2 CONECT C51 3 C5A C41 C61 CONECT C6 3 C5 N1 H6 CONECT C61 3 C51 N11 H61 CONECT C5M 4 C5 H52 H53 H51 CONECT C11 4 C1 C3'1 H2 H3 CONECT N1 3 C1' C2 C6 CONECT N11 3 C21 C61 C1'1 CONECT N3 3 C2 C4 HN3 CONECT N31 3 C21 C41 H31 CONECT N5' 3 C1 C5' HN5' CONECT O2 1 C2 CONECT O2' 2 C3 C2'1 CONECT O21 1 C21 CONECT O1 1 C1 CONECT O3' 2 C3' HO3' CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O41 1 C41 CONECT O5' 2 P C5'1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1'1 4 N11 C2'1 O4'1 H1 CONECT C2'1 4 O2' C1'1 C3'1 HC21 CONECT C3'1 4 C11 C2'1 C4'1 H3'1 CONECT C4'1 4 C3 C3'1 C5'1 O4'1 CONECT C5'1 4 O5' C4'1 HC52 HC51 CONECT O4'1 2 C1'1 C4'1 CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H61 1 C61 CONECT H52 1 C5M CONECT H53 1 C5M CONECT HN3 1 N3 CONECT H31 1 N31 CONECT HN5' 1 N5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT H1 1 C1'1 CONECT HC21 1 C2'1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H3'1 1 C3'1 CONECT HC52 1 C5'1 CONECT H51 1 C5M CONECT HC51 1 C5'1 END HET 05H 72 HETNAM 05H [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimi HETNAM 2 05H din-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidany HETNAM 3 05H lidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylami HETNAM 4 05H no]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]hepta HETNAM 5 05H n-1-yl]methyl dihydrogen phosphate FORMUL 05H C23 H30 N5 O13 P RESIDUE 05I 75 CONECT C4 3 C5 N3 CAK CONECT C5 3 C4 C6 CAH CONECT C6 3 C5 N1 NAG CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 OAL CONECT CAH 4 C5 CAI H1 H2 CONECT CAI 4 CAH NAJ H3 H4 CONECT CAK 4 C4 NAJ H5 H6 CONECT CAM 4 CBD OAL H7 H8 CONECT CAN 4 CAO NAG H9 H10 CONECT CAO 4 CAN CBK NAP H11 CONECT CAQ 4 CAR CBJ NAP H12 CONECT CAR 4 CAQ NAG H13 H14 CONECT CAS 3 CAT CAX NAJ CONECT CAT 3 CAS CAU H15 CONECT CAU 3 CAT CAV H16 CONECT CAV 3 CAU CAW H17 CONECT CAW 3 CAV CAX CAY CONECT CAX 3 CAS CAW CBB CONECT CAY 3 CAW CAZ H18 CONECT CAZ 3 CAY CBA H19 CONECT CBA 3 CAZ CBB H20 CONECT CBB 3 CAX CBA CBC CONECT CBC 4 CBB H21 H22 H23 CONECT CBD 4 CAM CBH NBE H24 CONECT CBF 4 CBG NBE H25 H26 CONECT CBG 4 CBF CBH H27 H28 CONECT CBH 4 CBD CBG H29 H30 CONECT CBI 4 NBE H31 H32 H33 CONECT CBJ 4 CAQ CBK H34 H35 CONECT CBK 4 CAO CBJ H36 H37 CONECT NAG 3 C6 CAN CAR CONECT NAJ 3 CAI CAK CAS CONECT NAP 3 CAO CAQ H38 CONECT NBE 3 CBD CBF CBI CONECT OAL 2 C2 CAM CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAO CONECT H12 1 CAQ CONECT H13 1 CAR CONECT H14 1 CAR CONECT H15 1 CAT CONECT H16 1 CAU CONECT H17 1 CAV CONECT H18 1 CAY CONECT H19 1 CAZ CONECT H20 1 CBA CONECT H21 1 CBC CONECT H22 1 CBC CONECT H23 1 CBC CONECT H24 1 CBD CONECT H25 1 CBF CONECT H26 1 CBF CONECT H27 1 CBG CONECT H28 1 CBG CONECT H29 1 CBH CONECT H30 1 CBH CONECT H31 1 CBI CONECT H32 1 CBI CONECT H33 1 CBI CONECT H34 1 CBJ CONECT H35 1 CBJ CONECT H36 1 CBK CONECT H37 1 CBK CONECT H38 1 NAP END HET 05I 75 HETNAM 05I 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-( HETNAM 2 05I 8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin HETNAM 3 05I -2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin HETNAM 4 05I e FORMUL 05I C30 H38 N6 O1 RESIDUE 05J 73 CONECT N1 3 C6 C7 C2 CONECT C5 4 C6 N4 H2 H3 CONECT C6 4 N1 C5 H4 H5 CONECT C7 4 N1 H6 H7 H8 CONECT C8 3 C13 N4 C9 CONECT C10 3 C9 C11 H9 CONECT C13 3 C8 C12 H10 CONECT C15 3 N14 N16 N20 CONECT C17 3 N16 C18 N21 CONECT C26 3 C25 C27 H11 CONECT C28 3 N21 C29 N33 CONECT C2 4 N1 C3 H12 H13 CONECT C3 4 C2 N4 H14 H15 CONECT N4 3 C5 C8 C3 CONECT C9 3 C8 C10 H16 CONECT C11 3 C10 C12 N14 CONECT C12 3 C13 C11 H17 CONECT N14 3 C15 C11 H18 CONECT N16 2 C15 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 N20 H19 CONECT N20 2 C15 C19 CONECT N21 3 C17 C28 N22 CONECT N22 3 N21 C23 C25 CONECT C23 3 C18 N22 O24 CONECT O24 1 C23 CONECT C25 4 C26 N22 H20 H21 CONECT C27 3 C26 H22 H23 CONECT C29 3 C28 C30 H24 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 N33 C36 CONECT N33 2 C28 C32 CONECT C34 4 C31 C35 H26 H1 CONECT C35 4 C34 C36 H27 H34 CONECT C36 4 C32 C35 C37 O39 CONECT C37 4 C36 C38 H28 H29 CONECT C38 4 C37 H30 H31 H32 CONECT O39 2 C36 H33 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C26 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C9 CONECT H17 1 C12 CONECT H18 1 N14 CONECT H19 1 C19 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C34 CONECT H27 1 C35 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C38 CONECT H33 1 O39 CONECT H1 1 C34 CONECT H34 1 C35 END HET 05J 73 HETNAM 05J 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]p HETNAM 2 05J yridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(p HETNAM 3 05J rop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin- HETNAM 4 05J 3-one FORMUL 05J C29 H34 N8 O2 RESIDUE 05K 70 CONECT C1 3 C11 N5' O1 CONECT C1' 4 C2' N1 O4' H1' CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C21 3 N11 N31 O21 CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C41 3 C51 N31 O41 CONECT C5 3 C4 C6 C5M CONECT C5' 4 C4' N5' H5'1 H5'2 CONECT C51 3 C5A C41 C61 CONECT C6 3 C5 N1 H6 CONECT C61 3 C51 N11 H61 CONECT C5M 4 C5 H52 H53 H51 CONECT C11 4 C1 C3'1 H2 H3 CONECT N1 3 C1' C2 C6 CONECT N11 3 C21 C61 C1'1 CONECT N3 3 C2 C4 HN3 CONECT N31 3 C21 C41 H31 CONECT N5' 3 C1 C5' HN5' CONECT O2 1 C2 CONECT O21 1 C21 CONECT O1 1 C1 CONECT O3' 2 C3' HO3' CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O41 1 C41 CONECT O5' 2 P C5'1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1'1 4 N11 C2'1 O4'1 H1 CONECT C2'1 4 C1'1 C3'1 HC22 HC21 CONECT C3'1 4 C11 C2'1 C4'1 H3'1 CONECT C4'1 4 C3'1 C5'1 O4'1 HC41 CONECT C5'1 4 O5' C4'1 HC51 HC52 CONECT O4'1 2 C1'1 C4'1 CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A 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 H6 1 C6 CONECT H61 1 C61 CONECT H52 1 C5M CONECT H53 1 C5M CONECT H51 1 C5M CONECT H2 1 C11 CONECT H3 1 C11 CONECT HN3 1 N3 CONECT H31 1 N31 CONECT HN5' 1 N5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT H1 1 C1'1 CONECT HC22 1 C2'1 CONECT HC21 1 C2'1 CONECT H3'1 1 C3'1 CONECT HC41 1 C4'1 CONECT HC51 1 C5'1 CONECT HC52 1 C5'1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 05K 70 HETNAM 05K [(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin HETNAM 2 05K -1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylid HETNAM 3 05K ene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino] HETNAM 4 05K -2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen ph HETNAM 5 05K osphate FORMUL 05K C22 H30 N5 O12 P RESIDUE 05L 45 CONECT SE 2 C1 C1' CONECT C1 4 SE C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 SE C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' C7' H6' H6'A CONECT C7' 4 C6' H7' H7'A H7'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET 05L 45 HETSYN 05L heptyl 1-seleno-beta-D-glucoside; heptyl 1-seleno-D-glu HETSYN 2 05L coside; heptyl 1-seleno-glucoside HETNAM 05L heptyl 1-seleno-beta-D-glucopyranoside FORMUL 05L C13 H26 O5 Se1 RESIDUE 05M 87 CONECT C10 4 C05 H1 H2 H3 CONECT C13 4 C12 C14 H4 H5 CONECT C21 4 P22 H6 H7 C6 CONECT C24 3 C26 C30 P22 CONECT C26 3 C24 C27 H9 CONECT C28 3 C27 C29 H10 CONECT C01 3 C02 C06 O11 CONECT C02 3 C01 C03 O07 CONECT C03 3 C02 C04 O08 CONECT C04 3 C03 C05 O09 CONECT C05 3 C10 C04 C06 CONECT C06 3 C01 C05 C12 CONECT C12 4 C13 C06 H11 H12 CONECT C14 4 C13 H13 H14 C1 CONECT C23 3 C36 C40 P22 CONECT C25 3 C31 C35 P22 CONECT C27 3 C26 C28 H16 CONECT C29 3 C28 C30 H17 CONECT C30 3 C24 C29 H18 CONECT C31 3 C25 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C35 H22 CONECT C35 3 C25 C34 H23 CONECT C36 3 C23 C37 H24 CONECT C37 3 C36 C38 H25 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 H27 CONECT C40 3 C23 C39 H28 CONECT C41 4 O07 H29 H30 H31 CONECT C42 4 O08 H32 H33 H34 CONECT O07 2 C02 C41 CONECT O08 2 C03 C42 CONECT O09 1 C04 CONECT O11 1 C01 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H16 1 C27 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C37 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C41 CONECT H32 1 C42 CONECT H33 1 C42 CONECT H34 1 C42 CONECT C1 4 C14 C2 H15 H35 CONECT C2 4 C1 C3 H36 H37 CONECT C3 4 C2 C4 H38 H39 CONECT C4 4 C3 C5 H40 H41 CONECT C5 4 C4 C6 H42 H43 CONECT C6 4 C21 C5 H44 H45 CONECT H8 1 P22 CONECT H15 1 C1 CONECT H35 1 C1 CONECT H36 1 C2 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H39 1 C3 CONECT H40 1 C4 CONECT H41 1 C4 CONECT H42 1 C5 CONECT H43 1 C5 CONECT H44 1 C6 CONECT H45 1 C6 END HET 05M 87 HETNAM 05M 2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphan HETNAM 2 05M yl)decyl]cyclohexa-2,5-diene-1,4-dione FORMUL 05M C37 H45 O4 P1 RESIDUE 05N 21 CONECT N3 3 C19 C52 H2 CONECT C19 4 N3 C20 C22 H15 CONECT C20 4 C19 C21 C53 H16 CONECT C21 4 C20 O9 C52 H17 CONECT C22 3 C19 O2 O3 CONECT O9 2 C21 H40 CONECT C52 4 N3 C21 H41 H42 CONECT C53 4 C20 H43 H44 H45 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H40 1 O9 CONECT H41 1 C52 CONECT H42 1 C52 CONECT H43 1 C53 CONECT H44 1 C53 CONECT H45 1 C53 CONECT H2 1 N3 CONECT O2 2 C22 H11 CONECT O3 1 C22 CONECT H11 1 O2 END HET 05N 21 HETNAM 05N (3R,4R)-4-hydroxy-3-methyl-L-proline FORMUL 05N C6 H11 N1 O3 RESIDUE 05O 27 CONECT N 3 CA H H2 CONECT CD1 3 CE1 CG H4 CONECT CE1 3 CD1 CZ H5 CONECT CE2 3 CD2 CZ H6 CONECT CD2 3 CE2 CG H7 CONECT OH 2 CZ CT CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB H9 CONECT CB 4 CA CG H10 H11 CONECT CG 3 CD1 CD2 CB CONECT CZ 3 CE1 CE2 OH CONECT CT 4 OH F1 F2 F3 CONECT F1 1 CT CONECT F2 1 CT CONECT F3 1 CT CONECT H 1 N CONECT H2 1 N CONECT H4 1 CD1 CONECT H5 1 CE1 CONECT H6 1 CE2 CONECT H7 1 CD2 CONECT H9 1 CA CONECT H10 1 CB CONECT H11 1 CB CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 05O 27 HETNAM 05O (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal FORMUL 05O C10 H10 F3 N1 O3 RESIDUE 05Q 27 CONECT C6 3 C5 N1 O1 CONECT C11 3 C10 C12 H1 CONECT C15 3 C14 C10 H5 CONECT C14 3 C15 C13 H4 CONECT C2 3 N1 N3 CL1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C6 C4 N7 CONECT C8 3 N9 N7 H6 CONECT C9 4 C10 O1 H7 H8 CONECT C10 3 C11 C15 C9 CONECT C13 3 C14 C12 H3 CONECT C12 3 C11 C13 H2 CONECT N1 2 C6 C2 CONECT N3 2 C2 C4 CONECT N9 2 C4 C8 CONECT N7 3 C5 C8 H9 CONECT O1 2 C6 C9 CONECT CL1 1 C2 CONECT H1 1 C11 CONECT H5 1 C15 CONECT H4 1 C14 CONECT H3 1 C13 CONECT H2 1 C12 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 N7 END HET 05Q 27 HETSYN 05Q 2-chloranyl-6-phenylmethoxy-7H-purine HETNAM 05Q 6-benzyloxo-2-chloropurine FORMUL 05Q C12 H9 Cl1 N4 O1 RESIDUE 05R 18 CONECT CBE 3 OBF CBG OXT CONECT OBF 1 CBE CONECT CBG 4 CBE CBH HBG HBGA CONECT CBH 3 CBG CBI CBO CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CLL CBM CONECT CLL 1 CBK CONECT CBM 3 CBK CLN CBO CONECT CLN 1 CBM CONECT CBO 3 CBH CBM HBO CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBO 1 CBO CONECT OXT 2 CBE HXT CONECT HXT 1 OXT END HET 05R 18 HETNAM 05R 2-(3,4-dichlorophenyl)ethanoic acid FORMUL 05R C8 H6 Cl2 O2 RESIDUE 05S 62 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C23 H18 CONECT C19 4 C18 N3 H19 H20 CONECT N3 3 C19 C20 H21 CONECT C20 4 N3 C21 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C3 C21 H27 H28 CONECT C23 4 C18 H29 H30 H31 CONECT C24 3 C15 O2 N4 CONECT O2 1 C24 CONECT N4 3 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 N3 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 N4 CONECT H33 1 N4 END HET 05S 62 HETNAM 05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16 HETNAM 2 05S ,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetrad HETNAM 3 05S ecino[9,8-a]indole-9-carboxamide FORMUL 05S C24 H32 N4 O2 RESIDUE 05T 30 CONECT CAA 4 CAB CAJ HAA HAAA CONECT CAB 4 CAA NAC CAG HAB CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC NAE NAF CONECT NAE 3 CAD HNAE HNAA CONECT NAF 2 CAD HNAF CONECT CAG 4 CAB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAK HAI CONECT CAJ 4 CAA CAI HAJ HAJA CONECT CAK 4 CAI NAL HAK HAKA CONECT NAL 3 CAK HNAL H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HNAF 1 NAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT H2 1 NAL END HET 05T 30 HETNAM 05T 1-[4-(aminomethyl)cyclohexyl]guanidine FORMUL 05T C8 H18 N4 RESIDUE 05U 32 CONECT N3 3 C11 H33 H2 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 H50 H51 H52 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C18 CONECT H2 1 N3 END HET 05U 32 HETNAM 05U (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol FORMUL 05U C9 H21 N1 O1 RESIDUE 05W 33 CONECT N4 3 C16 H12 H2 CONECT C16 4 N4 C25 C17 H13 CONECT C25 4 C16 C26 H14 H15 CONECT C26 4 C25 C28 C27 H16 CONECT C28 4 C26 H17 H18 H19 CONECT C27 4 C26 H20 H21 H22 CONECT C17 4 C16 C22 O4 H23 CONECT C22 4 C17 C23 C24 H24 CONECT C23 4 C22 H25 H26 H27 CONECT C24 4 C22 O7 H28 H29 CONECT O7 2 C24 H30 CONECT O4 2 C17 H31 CONECT H12 1 N4 CONECT H13 1 C16 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C17 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 O7 CONECT H31 1 O4 CONECT H2 1 N4 END HET 05W 33 HETNAM 05W (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol FORMUL 05W C9 H21 N1 O2 RESIDUE 05X 45 CONECT C10 3 C15 C8 N11 CONECT C13 3 C12 C14 H1 CONECT C15 3 C10 C14 H2 CONECT C17 3 N16 O18 C19 CONECT C20 3 C21 C19 F27 CONECT C21 3 C20 C22 H3 CONECT C22 3 C21 C23 F26 CONECT C24 3 C19 C23 F25 CONECT C1 4 N2 H4 H5 H6 CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H8 H9 CONECT C4 4 C3 C5 H10 H11 CONECT C5 4 C4 C6 C8 H12 CONECT C6 4 C5 C7 H13 H14 CONECT C7 4 N2 C6 H15 H16 CONECT C8 3 C10 C5 O9 CONECT O9 1 C8 CONECT N11 2 C10 C12 CONECT C12 3 C13 N11 N16 CONECT C14 3 C13 C15 H17 CONECT N16 3 C17 C12 H18 CONECT O18 1 C17 CONECT C19 3 C17 C20 C24 CONECT C23 3 C22 C24 H19 CONECT F25 1 C24 CONECT F26 1 C22 CONECT F27 1 C20 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C21 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C14 CONECT H18 1 N16 CONECT H19 1 C23 END HET 05X 45 HETNAM 05X 2,4,6-tris(fluoranyl)-N-[6-(1-methylpiperidin-4-yl)carb HETNAM 2 05X onylpyridin-2-yl]benzamide FORMUL 05X C19 H18 F3 N3 O2 RESIDUE 05Y 40 CONECT C05 4 C06 H1 H2 H3 CONECT C06 4 C05 C07 H4 H5 CONECT C07 3 C06 N08 O26 CONECT C09 3 N08 N10 N17 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C11 C15 N17 CONECT C18 4 C19 N17 H10 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 3 C19 C25 N21 CONECT C22 3 C23 N21 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C20 C24 H17 CONECT N08 3 C07 C09 H18 CONECT N10 2 C09 C11 CONECT N17 3 C09 C16 C18 CONECT N21 2 C20 C22 CONECT O26 1 C07 CONECT H1 1 C05 CONECT H2 1 C05 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 N08 END HET 05Y 40 HETNAM 05Y ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanam HETNAM 2 05Y ide FORMUL 05Y C17 H18 N4 O1 RESIDUE 05Z 27 CONECT C10 3 C11 C15 C9 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C10 C14 H5 CONECT C2 3 N1 N3 CL1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 S1 CONECT C8 3 N7 N9 H6 CONECT C9 4 C10 S1 H7 H8 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H9 CONECT N9 2 C4 C8 CONECT S1 2 C6 C9 CONECT CL1 1 C2 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H6 1 C8 CONECT H9 1 N7 END HET 05Z 27 HETSYN 05Z 2-chloranyl-6-phenylmethylsulfanyl-7H-purine HETNAM 05Z 6-benzylthio-2-chloropurine FORMUL 05Z C12 H9 Cl1 N4 S1 RESIDUE 060 17 CONECT C 4 S H HA HB CONECT N 3 C2 HN H3 CONECT S 2 C C1 CONECT C1 4 S C2 H1 H1A CONECT C2 4 N C1 C13 H2 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT C13 3 C2 O4 O5 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H3 1 N END HET 060 17 HETNAM 060 S-methyl-D-cysteine FORMUL 060 C4 H9 N1 O2 S1 RESIDUE 061 58 CONECT N1 2 N2 C5 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 N1 N4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C15 N19 H181 H182 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT N25 2 C20 C26 CONECT C26 3 N25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O30 C31 CONECT O30 2 C29 HOU CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 N19 C32 O34 CONECT O34 1 C33 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HOU 1 O30 CONECT H31 1 C31 END HET 061 58 HETSYN 061 L-159,061 HETNAM 061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y HETNAM 2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE FORMUL 061 C26 H24 N6 O2 RESIDUE 062 60 CONECT N1 3 C2 C6 O60 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 C12 C16 CONECT C12 4 C4 C11 O21 C22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O21 2 C12 H21 CONECT C22 3 C12 N23 O63 CONECT N23 3 C22 C24 C27 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N23 C26 H271 H272 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 C41 C45 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C43 CL1 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C38 C44 C53 CONECT CL1 1 C42 CONECT C53 4 C45 N54 H531 H532 CONECT N54 3 C53 H541 H542 CONECT O60 1 N1 CONECT O63 1 C22 CONECT O64 1 C34 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 N54 CONECT H542 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET HETNAM 2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 Cl1 N4 O4 RESIDUE 063 145 CONECT N1 3 C17 C18 H1 CONECT N2 3 C28 C29 H3 CONECT O3 1 C28 CONECT N4 2 C29 C30 CONECT S5 2 C29 C31 CONECT O6 2 C23 C32 CONECT O7 2 C24 C39 CONECT F8 1 C36 CONECT O9 2 C40 C41 CONECT O10 1 C47 CONECT O11 2 C47 H4 CONECT O12 1 C50 CONECT N13 3 C54 C55 H5 CONECT N14 2 C55 C68 CONECT N15 3 C55 C61 H6 CONECT N16 3 C51 C75 H7 CONECT C17 4 N1 C21 H8 H9 CONECT C18 4 N1 C19 C26 C27 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 C25 CONECT C21 4 C17 C20 H10 H11 CONECT C22 3 C19 C23 H12 CONECT C23 3 O6 C22 C24 CONECT C24 3 O7 C23 C25 CONECT C25 3 C20 C24 H13 CONECT C26 4 C18 C28 H14 H15 CONECT C27 4 C18 H16 H17 H18 CONECT C28 3 N2 O3 C26 CONECT C29 3 N2 N4 S5 CONECT C30 3 N4 C31 H19 CONECT C31 3 S5 C30 H20 CONECT C32 3 O6 C33 C37 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C35 H22 CONECT C35 3 C34 C36 C38 CONECT C36 3 F8 C35 C37 CONECT C37 3 C32 C36 H23 CONECT C38 3 C35 C42 C46 CONECT C39 4 O7 C40 H24 H25 CONECT C40 4 O9 C39 H26 H27 CONECT C41 4 O9 C48 H28 H29 CONECT C42 3 C38 C43 H30 CONECT C43 3 C42 C44 H31 CONECT C44 3 C43 C45 C47 CONECT C45 3 C44 C46 H32 CONECT C46 3 C38 C45 H33 CONECT C47 3 O10 O11 C44 CONECT C48 4 C41 N49 H34 H35 CONECT N49 3 C48 C50 H36 CONECT C50 3 O12 N49 C51 CONECT C51 4 N16 C50 C52 H37 CONECT C52 4 C51 C53 H38 H39 CONECT C53 4 C52 C54 H40 H41 CONECT C54 4 N13 C53 H42 H43 CONECT C55 3 N13 N14 N15 CONECT O56 2 C57 C61 CONECT C57 4 O56 C58 C59 C60 CONECT C58 4 C57 H44 H45 H46 CONECT C59 4 C57 H47 H48 H49 CONECT C60 4 C57 H50 H51 H52 CONECT C61 3 N15 O56 O62 CONECT O62 1 C61 CONECT O63 2 C64 C68 CONECT C64 4 O63 C65 C66 C67 CONECT C65 4 C64 H53 H54 H55 CONECT C66 4 C64 H56 H57 H58 CONECT C67 4 C64 H59 H60 H61 CONECT C68 3 N14 O63 O69 CONECT O69 1 C68 CONECT O70 2 C71 C75 CONECT C71 4 O70 C72 C73 C74 CONECT C72 4 C71 H62 H63 H64 CONECT C73 4 C71 H65 H66 H67 CONECT C74 4 C71 H68 H69 H70 CONECT C75 3 N16 O70 O76 CONECT O76 1 C75 CONECT H1 1 N1 CONECT H3 1 N2 CONECT H4 1 O11 CONECT H5 1 N13 CONECT H6 1 N15 CONECT H7 1 N16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C37 CONECT H24 1 C39 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C43 CONECT H32 1 C45 CONECT H33 1 C46 CONECT H34 1 C48 CONECT H35 1 C48 CONECT H36 1 N49 CONECT H37 1 C51 CONECT H38 1 C52 CONECT H39 1 C52 CONECT H40 1 C53 CONECT H41 1 C53 CONECT H42 1 C54 CONECT H43 1 C54 CONECT H44 1 C58 CONECT H45 1 C58 CONECT H46 1 C58 CONECT H47 1 C59 CONECT H48 1 C59 CONECT H49 1 C59 CONECT H50 1 C60 CONECT H51 1 C60 CONECT H52 1 C60 CONECT H53 1 C65 CONECT H54 1 C65 CONECT H55 1 C65 CONECT H56 1 C66 CONECT H57 1 C66 CONECT H58 1 C66 CONECT H59 1 C67 CONECT H60 1 C67 CONECT H61 1 C67 CONECT H62 1 C72 CONECT H63 1 C72 CONECT H64 1 C72 CONECT H65 1 C73 CONECT H66 1 C73 CONECT H67 1 C73 CONECT H68 1 C74 CONECT H69 1 C74 CONECT H70 1 C74 END HET 063 145 HETNAM 063 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl) HETNAM 2 063 carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}am HETNAM 3 063 ino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2- HETNAM 4 063 yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy} HETNAM 5 063 -2'-fluoro[1,1'-biphenyl]-4-carboxylic acid FORMUL 063 C53 H69 F1 N8 O13 S1 RESIDUE 064 58 CONECT C1 3 N4 C2 C3 CONECT N4 2 C1 O9 CONECT C5 3 C10 C2 O9 CONECT C6 4 C2 O11 H6 H6A CONECT C7 3 C3 C12 CL13 CONECT C8 3 C3 C14 CL15 CONECT C10 4 C5 C16 C17 H10 CONECT C16 4 C10 H16 H16A H16B CONECT C17 4 C10 H17 H17A H17B CONECT C18 3 C20 C21 O11 CONECT C19 3 C12 C14 H19 CONECT C20 3 C18 C22 H20 CONECT C21 3 C18 C23 H21 CONECT C22 3 C20 C24 CL25 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 C26 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C33 H32 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT O9 2 N4 C5 CONECT O11 2 C6 C18 CONECT C12 3 C7 C19 H12 CONECT CL13 1 C7 CONECT C14 3 C8 C19 H14 CONECT CL15 1 C8 CONECT CL25 1 C22 CONECT C31 3 C29 C33 C34 CONECT C33 3 C32 C31 H33 CONECT C34 3 C31 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 HO36 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H33 1 C33 CONECT HO36 1 O36 END HET 064 58 HETNAM 064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-meth HETNAM 2 064 ylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic ac HETNAM 3 064 id FORMUL 064 C28 H22 Cl3 N1 O4 RESIDUE 065 76 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 O41 H401 H402 CONECT O41 2 C40 C3 CONECT C3 3 C2 O41 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H20 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H4 1 C4 END HET 065 76 HETSYN 065 RL-98065; [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N HETSYN 2 065 -[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METH HETSYN 3 065 YLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMAT HETSYN 4 065 E HETNAM 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HY HETNAM 2 065 DROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)- HETNAM 3 065 1-PHENYLBUTAN-2-YLCARBAMATE FORMUL 065 C28 H36 N2 O9 S RESIDUE 066 63 CONECT O5 1 C26 CONECT C26 3 O5 N4 C8 CONECT N4 3 C26 HN4 HN4A CONECT C8 3 C26 C9 C7 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C16 C11 CONECT C16 3 C10 C15 C7 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 S C13 CONECT S 4 C14 O3 C17 O2 CONECT O3 1 S CONECT C17 3 S C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C23 C20 CONECT C23 3 C21 N3 O4 CONECT N3 3 C23 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 H24 H24A H24B CONECT O4 1 C23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT O2 1 S CONECT C13 3 C14 C11 H13 CONECT C11 3 C10 C13 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C7 3 C8 C16 N1 CONECT N1 3 C7 C6 HN1 CONECT C6 3 N1 C27 C5 CONECT C27 3 C6 C2 H27 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C27 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 CONECT H27 1 C27 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 066 63 HETNAM 066 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxy HETNAM 2 066 phenyl)amino]-8-methylquinoline-3-carboxamide FORMUL 066 C27 H26 N4 O5 S1 RESIDUE 067 34 CONECT NAA 2 NAB CAF CONECT NAB 2 NAA NAG CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT OAE 1 SAJ CONECT CAF 3 NAA CAL CAP CONECT NAG 3 NAB CAH CAL CONECT CAH 3 CAC NAG CAM CONECT CAI 3 CAD SAJ CAN CONECT SAJ 4 OAE CAI NAK OAO CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CAF NAG HAL CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAI CAM HAN CONECT OAO 1 SAJ CONECT CAP 4 RU CAF CAQ CAT CONECT CAQ 3 RU CAP CAR CONECT CAR 3 RU CAQ CAS CONECT CAS 3 RU CAR CAT CONECT CAT 3 RU CAP CAS CONECT CAU 4 RU CAV CAY HAU CONECT CAV 3 RU CAU CAW CONECT CAW 3 RU CAV CAX CONECT CAX 3 RU CAW CAY CONECT CAY 3 RU CAU CAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU END HET 067 34 HETNAM 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 067 ide FORMUL 067 C18 H8 N4 O2 Ru1 S1 RESIDUE 068 43 CONECT C19 4 C1 H191 H192 H193 CONECT C1 3 C19 O2 C14 CONECT O2 1 C1 CONECT C14 3 C1 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C8 CONECT C8 3 C11 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 O1 C17 H2 CONECT O1 2 C2 H1 CONECT C17 4 C2 C18 H171 H172 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 O1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 END HET 068 43 HETNAM 068 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID FORMUL 068 C19 H20 O4 RESIDUE 069 18 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C O2 H CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O2 2 N HA CONECT H3 1 O3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 O2 CONECT H5 1 C5 END HET 069 18 HETNAM 069 N,3-DIHYDROXYBENZAMIDE FORMUL 069 C7 H7 N1 O3 RESIDUE 06A 53 CONECT C1 3 N1 N4 N CONECT C2 3 C3 N1 N3 CONECT C3 3 C2 C4 C CONECT C4 3 C3 N2 H1 CONECT C5 4 C6 C9 N3 H2 CONECT C6 4 C5 C7 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C5 C8 H9 H10 CONECT C10 4 C11 C18 N4 H11 CONECT C11 3 C10 O1 N5 CONECT C12 4 C13 N5 H12 H13 CONECT C13 4 C12 C14 C15 C17 CONECT C14 4 C13 N5 H14 H15 CONECT C15 4 C13 C16 H16 H17 CONECT C16 4 C15 C17 F H18 CONECT C17 4 C13 C16 H19 H20 CONECT C18 4 C10 H21 H22 H23 CONECT N1 2 C1 C2 CONECT N2 2 C4 N3 CONECT O1 1 C11 CONECT F 1 C16 CONECT N5 3 C11 C12 C14 CONECT N4 3 C1 C10 H24 CONECT N 3 C1 C H25 CONECT N3 3 C2 C5 N2 CONECT C 3 C3 N O CONECT O 1 C CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 N4 CONECT H25 1 N END HET 06A 53 HETNAM 06A 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]h HETNAM 2 06A eptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyraz HETNAM 3 06A olo[3,4-d]pyrimidin-4-one FORMUL 06A C19 H25 F1 N6 O2 RESIDUE 06B 23 CONECT BR 1 C10 CONECT C10 3 BR C12 C9 CONECT C12 3 C10 O13 C4 CONECT O13 2 C12 C14 CONECT C14 4 O13 H1 H2 H3 CONECT C4 3 C12 C2 C5 CONECT C2 3 C4 O3 O1 CONECT O3 2 C2 H4 CONECT O1 1 C2 CONECT C9 3 C10 C8 H5 CONECT C8 3 C9 C5 H6 CONECT C5 3 C4 C8 O6 CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H8 H9 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 O3 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET 06B 23 HETNAM 06B 3-bromo-2,6-dimethoxybenzoic acid FORMUL 06B C9 H9 Br1 O4 RESIDUE 06C 5 CONECT C1 4 H HA HB I1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 CONECT I1 1 C1 END HET 06C 5 HETSYN 06C Methyl iodine HETNAM 06C Iodomethane FORMUL 06C C1 H3 I1 RESIDUE 06D 36 CONECT C13 4 C14 C22 N12 H1 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H2 CONECT C02 3 C03 N12 O01 CONECT C03 4 C02 C04 H3 H4 CONECT C04 4 C03 H5 H6 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C20 O18 CONECT C19 4 O18 H9 H10 H11 CONECT C20 3 C17 C21 H12 CONECT C21 3 C14 C20 H13 CONECT C22 4 C13 C23 H14 H15 CONECT C23 4 C22 C24 H16 H17 CONECT C24 4 C23 N12 H18 H19 CONECT N12 3 C13 C02 C24 CONECT O01 1 C02 CONECT O18 2 C17 C19 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C16 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 END HET 06D 36 HETNAM 06D 1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1- HETNAM 2 06D one FORMUL 06D C14 H19 N1 O2 RESIDUE 06E 42 CONECT C27 3 O1 C28 OXT CONECT O1 1 C27 CONECT C28 4 C27 C29 H2 H3 CONECT C29 4 C28 C30 H4 H5 CONECT C30 4 C29 C31 H6 H7 CONECT C31 4 C30 C32 H8 H9 CONECT C32 4 C31 N17 H10 H11 CONECT N17 3 C32 C33 H12 CONECT C33 4 N17 C34 H14 H15 CONECT C34 3 C33 N19 N18 CONECT N19 2 C34 C36 CONECT C36 3 N19 C42 C37 CONECT C42 3 C36 N20 C38 CONECT N20 2 C42 C41 CONECT C41 3 N20 C40 H16 CONECT C40 3 C41 BR C39 CONECT BR 1 C40 CONECT C39 3 C40 C38 H17 CONECT C38 3 C42 C39 S CONECT S 2 C38 C37 CONECT C37 3 C36 S C35 CONECT C35 3 C37 O N18 CONECT O 1 C35 CONECT N18 3 C34 C35 H18 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C29 CONECT H5 1 C29 CONECT H6 1 C30 CONECT H7 1 C30 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 N17 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C41 CONECT H17 1 C39 CONECT H18 1 N18 CONECT OXT 2 C27 H1 CONECT H1 1 OXT END HET 06E 42 HETNAM 06E 6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatri HETNAM 2 06E cyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4 HETNAM 3 06E -yl)methylamino]hexanoic acid FORMUL 06E C16 H17 Br1 N4 O3 S1 RESIDUE 06F 74 CONECT CAA 4 CBC HAA HAAA HAAB CONECT CAB 4 CBM HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBM HAD HADA HADB CONECT OAE 1 CBA CONECT OAF 1 CBB CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CBD HAH CONECT CAI 3 CAG CBE HAI CONECT CAJ 3 CAM CBC HAJ CONECT CAK 3 CAN CBC HAK CONECT CAL 3 CAO CBF HAL CONECT CAM 3 CAJ CBG HAM CONECT CAN 3 CAK CBG HAN CONECT CAO 3 CAL CBK HAO CONECT CAP 3 CBD CBE HAP CONECT CAQ 3 CBF CBH HAQ CONECT CAR 3 CBI CBJ HAR CONECT CAS 4 CAT CAU HAS HASA CONECT CAT 4 CAS CAV HAT HATA CONECT CAU 4 CAS CBA HAU HAUA CONECT CAV 4 CAT CBH HAV HAVA CONECT NAW 2 CBJ NBL CONECT NAX 3 CBB CBD HNAX CONECT NAY 3 CBB CBI HNAY CONECT NAZ 3 CBE CBF HNAZ CONECT CBA 3 OAE CAU CBK CONECT CBB 3 OAF NAX NAY CONECT CBC 3 CAA CAJ CAK CONECT CBD 3 CAH CAP NAX CONECT CBE 3 CAI CAP NAZ CONECT CBF 3 CAL CAQ NAZ CONECT CBG 3 CAM CAN NBL CONECT CBH 3 CAQ CAV CBK CONECT CBI 3 CAR NAY NBL CONECT CBJ 3 CAR NAW CBM CONECT CBK 3 CAO CBA CBH CONECT NBL 3 NAW CBG CBI CONECT CBM 4 CAB CAC CAD CBJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ END HET 06F 74 HETNAM 06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 06F 3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)am HETNAM 3 06F ino]phenyl}urea FORMUL 06F C32 H35 N5 O2 RESIDUE 06H 64 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C25 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C24 H18 CONECT C19 3 C18 O2 N3 CONECT O2 1 C19 CONECT N3 3 C19 C20 C23 CONECT C20 4 N3 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C3 C21 H23 H24 CONECT C23 4 N3 H25 H26 H27 CONECT C24 4 C18 H28 H29 H30 CONECT C25 3 C15 O3 N4 CONECT O3 1 C25 CONECT N4 3 C25 H31 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 N4 CONECT H32 1 N4 END HET 06H 64 HETNAM 06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14 HETNAM 2 06H ,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclo HETNAM 3 06H tetradecino[9,8-a]indole-9-carboxamide FORMUL 06H C25 H32 N4 O3 RESIDUE 06I 54 CONECT C1 3 C2 N4 O1 CONECT C2 3 C1 C14 C3 CONECT N3 3 C18 C19 H19 CONECT N4 3 C1 C20 C21 CONECT C5 3 C6 C4 CL1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C13 O2 CONECT C8 4 C9 O2 H4 H3 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 S1 CONECT C11 4 C10 H7 H5 H6 CONECT C12 3 N1 S1 H8 CONECT C14 3 C2 C15 H10 CONECT C15 3 C14 C20 C16 CONECT C17 3 C16 N2 O3 CONECT C18 3 N3 C16 H12 CONECT C19 3 N3 N2 O4 CONECT C20 3 N4 C15 H13 CONECT C22 3 C23 C21 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 N5 H16 CONECT C13 3 C7 C3 H9 CONECT C16 3 C15 C17 C18 CONECT C21 3 N4 C22 C25 CONECT C25 3 C21 N5 H17 CONECT C3 3 C2 C13 C4 CONECT C4 3 C5 C3 H1 CONECT N1 2 C9 C12 CONECT N2 3 C17 C19 H11 CONECT N5 2 C24 C25 CONECT O1 1 C1 CONECT O2 2 C7 C8 CONECT O3 1 C17 CONECT O4 1 C19 CONECT S1 2 C10 C12 CONECT CL1 1 C5 CONECT H2 1 C6 CONECT H4 1 C8 CONECT H3 1 C8 CONECT H7 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H8 1 C12 CONECT H10 1 C14 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H9 1 C13 CONECT H17 1 C25 CONECT H1 1 C4 CONECT H11 1 N2 CONECT H19 1 N3 END HET 06I 54 HETNAM 06I 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]ph HETNAM 2 06I enyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H, HETNAM 3 06I 3H)-dione FORMUL 06I C25 H18 Cl1 N5 O4 S1 RESIDUE 06J 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C25 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C26 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 H18 H19 CONECT C19 4 C18 C20 N3 H20 CONECT C20 4 C19 C21 H21 H22 CONECT C21 4 C20 C22 H23 H24 CONECT C22 4 C21 N3 H25 H26 CONECT N3 3 C19 C22 C23 CONECT C23 4 N3 C24 H28 H29 CONECT C24 4 C23 C25 H30 H31 CONECT C25 4 C3 C24 H32 H33 CONECT C26 3 C15 O2 N4 CONECT O2 1 C26 CONECT N4 3 C26 H34 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 N4 CONECT H35 1 N4 END HET 06J 66 HETNAM 06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,1 HETNAM 2 06J 7,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4 HETNAM 3 06J ][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxami HETNAM 4 06J de FORMUL 06J C26 H34 N4 O2 RESIDUE 06K 13 CONECT C2 3 N1 N3 CL1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 CL2 CONECT C8 3 N7 N9 H1 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H2 CONECT N9 2 C4 C8 CONECT CL1 1 C2 CONECT CL2 1 C6 CONECT H1 1 C8 CONECT H2 1 N7 END HET 06K 13 HETSYN 06K 2,6-dichloropurine HETNAM 06K 2,6-bis(chloranyl)-7H-purine FORMUL 06K C5 H2 Cl2 N4 RESIDUE 06L 81 CONECT C4 4 C5 C20 C3 H1 CONECT C5 4 C4 C6 C22 C23 CONECT C6 4 C5 C7 C21 C12 CONECT C7 4 C6 C8 C19 H2 CONECT C8 4 C7 C10 C18 C9 CONECT C10 4 C8 C13 C11 H3 CONECT C13 4 C10 C15 C14 C16 CONECT C15 4 C13 H4 H5 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C20 4 C4 C19 H9 H10 CONECT C21 4 C6 H11 H12 H13 CONECT C22 4 C5 H14 H15 H16 CONECT C24 4 C2 C23 H17 H18 CONECT C26 3 C28 C25 C27 CONECT C28 4 C26 H19 H20 H21 CONECT C1 3 C2 O1 O2 CONECT C11 4 C10 C12 H22 H23 CONECT C12 4 C6 C11 H24 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C16 4 C13 C17 O3 H29 CONECT C18 4 C8 C17 H30 H31 CONECT C19 4 C7 C20 H32 H33 CONECT C2 4 C24 C1 C3 C30 CONECT C23 4 C5 C24 H34 H35 CONECT C25 4 C26 C29 C3 H36 CONECT C27 3 C26 H37 H38 CONECT C29 4 C25 C30 H39 H40 CONECT C3 4 C4 C2 C25 H41 CONECT C30 4 C2 C29 H42 H43 CONECT C9 4 C8 H44 H45 H46 CONECT O1 2 C1 H47 CONECT O2 1 C1 CONECT O3 2 C16 H48 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C16 CONECT H30 1 C18 CONECT H31 1 C18 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C25 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H41 1 C3 CONECT H42 1 C30 CONECT H43 1 C30 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C9 CONECT H47 1 O1 CONECT H48 1 O3 END HET 06L 81 HETNAM 06L Betulinic acid FORMUL 06L C30 H48 O3 RESIDUE 06M 61 CONECT C10 3 C09 C11 H1 CONECT N12 2 C13 C11 CONECT C13 3 N12 C14 N17 CONECT C15 3 C14 C16 H2 CONECT C20 4 C26 C19 C25 S21 CONECT C26 4 C20 C25 H3 H4 CONECT C28 3 C05 N29 H5 CONECT C02 3 C03 N29 O01 CONECT C03 3 C02 C04 N36 CONECT C04 3 C03 C05 C34 CONECT C05 3 C28 C04 C06 CONECT C06 3 C05 C27 N07 CONECT C08 3 C09 N07 N18 CONECT C09 3 C10 C08 C14 CONECT C11 3 C10 N12 H6 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 N17 H7 CONECT C19 3 C20 C27 N18 CONECT C23 4 S21 H8 H9 H10 CONECT C25 4 C20 C26 H11 H12 CONECT C27 3 C06 C19 H13 CONECT C30 4 C31 N29 H14 H15 CONECT C31 4 C30 C32 H16 H17 CONECT C32 3 C31 C33 H18 CONECT C33 3 C32 H19 H20 CONECT C34 3 C04 C35 H21 CONECT C35 3 C34 N36 H22 CONECT N07 2 C06 C08 CONECT N17 3 C13 C16 H23 CONECT N18 2 C08 C19 CONECT N22 2 S21 H24 CONECT N29 3 C28 C02 C30 CONECT N36 3 C03 C35 H26 CONECT O01 1 C02 CONECT O24 1 S21 CONECT S21 4 C20 C23 N22 O24 CONECT H1 1 C10 CONECT H2 1 C15 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C28 CONECT H6 1 C11 CONECT H7 1 C16 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C35 CONECT H23 1 N17 CONECT H24 1 N22 CONECT H26 1 N36 END HET 06M 61 HETNAM 06M 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]c HETNAM 2 06M yclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin- HETNAM 3 06M 4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one FORMUL 06M C26 H25 N7 O2 S1 RESIDUE 06N 33 CONECT C7 3 C8 C1 N11 CONECT C8 3 C7 N9 H1 CONECT C1 3 C7 C6 C2 CONECT C5 3 C6 C4 H2 CONECT C6 3 C1 C5 H3 CONECT C4 3 C5 C3 O19 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H5 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S12 CONECT N11 3 C7 C10 N14 CONECT S12 2 C10 C13 CONECT C13 3 S12 N14 N15 CONECT N14 2 N11 C13 CONECT N15 3 C13 C16 H6 CONECT C16 4 N15 C17 H7 H8 CONECT C17 4 C16 C18 H9 H10 CONECT C18 4 C17 H11 H12 H13 CONECT O19 2 C4 H14 CONECT H1 1 C8 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 N15 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 O19 END HET 06N 33 HETNAM 06N 4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] HETNAM 2 06N phenol FORMUL 06N C13 H14 N4 O1 S1 RESIDUE 06O 183 CONECT C14 4 C13 C15 H1 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C10 4 C11 C09 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 C14 C12 H9 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 C17 H13 H14 CONECT C20 4 C21 C19 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 H19 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C02 4 C03 CA2 O01 H26 CONECT C03 4 C02 C05 O04 H27 CONECT C05 4 C03 C24 O06 H28 CONECT C07 3 C08 O06 O23 CONECT C08 4 C07 C09 H29 H30 CONECT C09 4 C10 C08 H31 H32 CONECT C19 4 C20 C18 H33 H34 CONECT C24 4 C05 C71 O25 H35 CONECT C28 4 C29 O27 H36 H37 CONECT C29 4 C28 C50 O30 H38 CONECT C31 3 C32 O30 O49 CONECT C32 4 C31 C33 H39 H40 CONECT C33 4 C32 C34 H41 H42 CONECT C34 4 C33 C35 H43 H44 CONECT C35 4 C34 C36 H45 H46 CONECT C36 4 C35 C37 H47 H48 CONECT C37 4 C36 C38 H49 H50 CONECT C38 4 C37 C39 H51 H52 CONECT C39 3 C38 C40 H53 CONECT C40 3 C39 C41 H54 CONECT C41 3 C40 C42 H55 CONECT C42 3 C41 C43 H56 CONECT C43 4 C42 C44 H57 H58 CONECT C44 4 C43 C45 H59 H60 CONECT C45 4 C44 C46 H61 H62 CONECT C46 4 C45 C47 H63 H64 CONECT C47 4 C46 C48 H65 H66 CONECT C48 4 C47 H67 H68 H69 CONECT C50 4 C29 O51 H70 H71 CONECT C52 3 C53 O51 O68 CONECT C53 4 C52 C54 H72 H73 CONECT C54 4 C53 C55 H74 H75 CONECT C55 4 C54 C56 H76 H77 CONECT C56 4 C55 C57 H78 H79 CONECT C57 4 C56 C58 H80 H81 CONECT C58 4 C57 C59 H82 H83 CONECT C59 4 C58 C60 H84 H85 CONECT C60 4 C59 C61 H86 H87 CONECT C61 4 C60 C62 H88 H89 CONECT C62 4 C61 C63 H90 H91 CONECT C63 4 C62 C64 H92 H93 CONECT C64 4 C63 C65 H94 H95 CONECT C65 4 C64 C66 H96 H97 CONECT C66 4 C65 C67 H98 H99 CONECT C67 4 C66 H100 H101 H102 CONECT C71 4 C24 CA2 O72 H103 CONECT CA2 4 C02 C71 OA3 H104 CONECT O01 2 C02 H105 CONECT O04 2 C03 H106 CONECT O06 2 C05 C07 CONECT O23 1 C07 CONECT O25 2 C24 P26 CONECT O27 2 C28 P26 CONECT O30 2 C29 C31 CONECT O49 1 C31 CONECT O51 2 C50 C52 CONECT O68 1 C52 CONECT O69 2 P26 H107 CONECT O70 1 P26 CONECT O72 2 C71 H108 CONECT OA3 2 CA2 H109 CONECT P26 4 O25 O27 O69 O70 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C02 CONECT H27 1 C03 CONECT H28 1 C05 CONECT H29 1 C08 CONECT H30 1 C08 CONECT H31 1 C09 CONECT H32 1 C09 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C24 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C32 CONECT H40 1 C32 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C34 CONECT H44 1 C34 CONECT H45 1 C35 CONECT H46 1 C35 CONECT H47 1 C36 CONECT H48 1 C36 CONECT H49 1 C37 CONECT H50 1 C37 CONECT H51 1 C38 CONECT H52 1 C38 CONECT H53 1 C39 CONECT H54 1 C40 CONECT H55 1 C41 CONECT H56 1 C42 CONECT H57 1 C43 CONECT H58 1 C43 CONECT H59 1 C44 CONECT H60 1 C44 CONECT H61 1 C45 CONECT H62 1 C45 CONECT H63 1 C46 CONECT H64 1 C46 CONECT H65 1 C47 CONECT H66 1 C47 CONECT H67 1 C48 CONECT H68 1 C48 CONECT H69 1 C48 CONECT H70 1 C50 CONECT H71 1 C50 CONECT H72 1 C53 CONECT H73 1 C53 CONECT H74 1 C54 CONECT H75 1 C54 CONECT H76 1 C55 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C56 CONECT H80 1 C57 CONECT H81 1 C57 CONECT H82 1 C58 CONECT H83 1 C58 CONECT H84 1 C59 CONECT H85 1 C59 CONECT H86 1 C60 CONECT H87 1 C60 CONECT H88 1 C61 CONECT H89 1 C61 CONECT H90 1 C62 CONECT H91 1 C62 CONECT H92 1 C63 CONECT H93 1 C63 CONECT H94 1 C64 CONECT H95 1 C64 CONECT H96 1 C65 CONECT H97 1 C65 CONECT H98 1 C66 CONECT H99 1 C66 CONECT H100 1 C67 CONECT H101 1 C67 CONECT H102 1 C67 CONECT H103 1 C71 CONECT H104 1 CA2 CONECT H105 1 O01 CONECT H106 1 O04 CONECT H107 1 O69 CONECT H108 1 O72 CONECT H109 1 OA3 END HET 06O 183 HETNAM 06O [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S} HETNAM 2 06O ,5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidan HETNAM 3 06O yl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] HETNAM 4 06O (9~{Z},11~{Z})-octadeca-9,11-dienoate FORMUL 06O C59 H109 O14 P1 RESIDUE 06P 54 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C27 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N24 C27 H26 CONECT C27 3 C18 C26 H27 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 06P 54 HETNAM 06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-pr HETNAM 2 06P olinamide FORMUL 06P C21 H27 N4 O2 1+ RESIDUE 06Q 80 CONECT C02 3 C37 N03 O01 CONECT C04 4 C05 C13 N03 H1 CONECT C05 4 C04 C06 H2 H3 CONECT C06 3 C05 C07 C12 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C11 F10 CONECT C11 3 C09 C12 H6 CONECT C12 3 C06 C11 H7 CONECT C13 3 C04 N14 O36 CONECT C15 4 C16 C24 N14 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 C22 H11 CONECT C18 4 C17 C19 H12 H13 CONECT C19 4 C18 C20 H14 H15 CONECT C20 4 C19 N21 H16 H17 CONECT C22 3 C17 N21 O23 CONECT C24 4 C15 C26 O25 H18 CONECT C26 3 C24 N27 O35 CONECT C28 4 C29 N27 H19 H20 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 C31 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C29 C33 H25 CONECT C37 3 C02 C38 O45 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 H27 CONECT C41 3 C40 C42 H28 CONECT C42 3 C41 C43 H29 CONECT C43 3 C42 C44 H30 CONECT C44 3 C39 C43 O45 CONECT F10 1 C09 CONECT N03 3 C02 C04 H31 CONECT N14 3 C13 C15 H32 CONECT N21 3 C20 C22 H33 CONECT N27 3 C26 C28 H34 CONECT O01 1 C02 CONECT O23 1 C22 CONECT O25 2 C24 H35 CONECT O35 1 C26 CONECT O36 1 C13 CONECT O45 2 C37 C44 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C24 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C38 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C42 CONECT H30 1 C43 CONECT H31 1 N03 CONECT H32 1 N14 CONECT H33 1 N21 CONECT H34 1 N27 CONECT H35 1 O25 END HET 06Q 80 HETNAM 06Q N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)- HETNAM 2 06Q 3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiper HETNAM 3 06Q idin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]prop HETNAM 4 06Q an-2-yl]-1-benzofuran-2-carboxamide FORMUL 06Q C34 H35 F N4 O6 RESIDUE 06R 30 CONECT FAA 1 CAB CONECT CAB 4 FAA FAC FAD CAE CONECT FAC 1 CAB CONECT FAD 1 CAB CONECT CAE 3 CAB CAF CAJ CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAK CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAE CAI HAJ CONECT CAK 3 CAH NAL NAU CONECT NAL 2 CAK CAM CONECT CAM 3 NAL CAN CAR CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAM CAQ CAS CONECT CAS 3 CAR OAT NAU CONECT OAT 1 CAS CONECT NAU 3 CAK CAS HNAU CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HNAU 1 NAU END HET 06R 30 HETNAM 06R 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one FORMUL 06R C15 H9 F3 N2 O1 RESIDUE 06S 74 CONECT O13 1 C12 CONECT C12 3 O13 C10 N3 CONECT C10 3 C12 N4 C11 CONECT N4 2 C10 C14 CONECT C14 3 N4 N1 H1 CONECT N3 2 C12 C13 CONECT C13 3 N3 N5 N2 CONECT N5 3 C13 H2 H3 CONECT N2 3 C13 C11 H4 CONECT C11 3 C10 N2 N1 CONECT N1 3 C14 C11 C5 CONECT C5 4 N1 C6 O6 H5 CONECT C6 4 C5 O8 C7 H6 CONECT O8 2 C6 H7 CONECT C7 4 C6 O9 C8 H8 CONECT O9 2 C7 P2 CONECT P2 4 O9 S2 O11 O12 CONECT S2 2 P2 H9 CONECT O11 1 P2 CONECT O12 2 P2 H10 CONECT O6 2 C5 C8 CONECT C8 4 C7 O6 C9 H11 CONECT C9 4 C8 O7 H12 H13 CONECT O7 2 C9 P1 CONECT P1 4 O7 O10 S1 O3 CONECT O10 1 P1 CONECT S1 2 P1 H14 CONECT O3 2 P1 C2 CONECT C2 4 O3 C3 C1 H15 CONECT C3 4 C2 C4 O H16 CONECT C4 4 C3 O1 H17 H18 CONECT O1 2 C4 P CONECT P 4 O1 S O4 O5 CONECT S 2 P H19 CONECT O4 2 P H20 CONECT O5 1 P CONECT O 2 C3 C CONECT C1 4 C2 O2 C H21 CONECT O2 2 C1 H22 CONECT C 4 O C1 N H23 CONECT N 3 C C18 C16 CONECT C18 3 N O15 N6 CONECT O15 1 C18 CONECT C16 3 N C15 H24 CONECT C15 3 C16 C17 H25 CONECT C17 3 C15 N6 O14 CONECT N6 3 C18 C17 H26 CONECT O14 1 C17 CONECT H1 1 C14 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H4 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 O8 CONECT H8 1 C7 CONECT H9 1 S2 CONECT H10 1 O12 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 S1 CONECT H15 1 C2 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 S CONECT H20 1 O4 CONECT H21 1 C1 CONECT H22 1 O2 CONECT H23 1 C CONECT H24 1 C16 CONECT H25 1 C15 CONECT H26 1 N6 END HET 06S 74 HETNAM 06S O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin- HETNAM 2 06S 9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro HETNAM 3 06S pyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)meth HETNAM 4 06S yl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}me HETNAM 5 06S thyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-pho HETNAM 6 06S sphorothioate FORMUL 06S C19 H26 N7 O16 P3 S3 RESIDUE 06T 75 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C28 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C27 H18 CONECT C19 4 C18 C20 C26 H19 CONECT C20 4 C19 N3 H20 H21 CONECT N3 3 C20 C21 C23 CONECT C21 4 N3 C22 H22 H23 CONECT C22 4 C3 C21 H24 H25 CONECT C23 3 N3 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 C25 N4 H26 CONECT C25 4 C24 H27 H28 H29 CONECT N4 3 C24 H30 H31 CONECT C26 4 C19 H33 H34 H35 CONECT C27 4 C18 H36 H37 H38 CONECT C28 3 C15 O3 N5 CONECT O3 1 C28 CONECT N5 3 C28 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N4 CONECT H31 1 N4 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 N5 CONECT H40 1 N5 END HET 06T 75 HETNAM 06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2, HETNAM 2 06T 3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9 HETNAM 3 06T ]triazacyclotetradecino[1,2-a]indole-9-carboxamide FORMUL 06T C28 H39 N5 O3 RESIDUE 06U 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06U 51 HETNAM 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06U -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06U C22 H23 N5 O1 RESIDUE 06V 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 4 NAU CAY HAA HAAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT NAU CONECT CAT 3 CAO CAS HAT CONECT NAU 3 CAA CAS CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV OAX HAW HAWA CONECT OAX 2 CAW CAY CONECT CAY 4 CAA OAX HAY HAYA CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06V 55 HETNAM 06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]b HETNAM 2 06V ut-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06V C21 H27 N5 O2 RESIDUE 06W 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06W 51 HETNAM 06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06W -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06W C22 H23 N5 O1 RESIDUE 06X 53 CONECT CLAG 1 CAZ CONECT CAZ 3 CLAG CAJ CBA CONECT CAJ 3 CAZ CAH H1 CONECT CAH 3 CAJ CAI H2 CONECT CAI 3 CAH CAK H3 CONECT CAK 3 CAI CBA H4 CONECT CBA 3 CAZ CAK CBB CONECT CBB 4 CBA CAY CAX H25 CONECT CAY 3 CBB CAV CAW CONECT CAV 3 CAY OAF OAS CONECT OAF 1 CAV CONECT OAS 2 CAV CAL CONECT CAL 4 OAS CAA H5 H6 CONECT CAA 4 CAL H7 H8 H9 CONECT CAX 3 CBB CAU CAT CONECT CAU 3 CAX OAE OAQ CONECT OAE 1 CAU CONECT OAQ 2 CAU CAB CONECT CAB 4 OAQ H10 H11 H12 CONECT CAT 3 CAX CAC NAP CONECT CAC 4 CAT H13 H14 H15 CONECT NAP 3 CAT CAW H26 CONECT CAW 3 CAY NAP CAO CONECT CAO 4 CAW OAR H16 H17 CONECT OAR 2 CAO CAN CONECT CAN 4 OAR CAM H18 H19 CONECT CAM 4 CAN NAD H20 H21 CONECT NAD 3 CAM H22 H23 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 NAD CONECT H23 1 NAD CONECT H25 1 CBB CONECT H26 1 NAP END HET 06X 53 HETSYN 06X O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chloro HETSYN 2 06X phenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate HETNAM 06X Amlodipine FORMUL 06X C20 H25 Cl1 N2 O5 RESIDUE 06Y 19 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 06Y 19 HETNAM 06Y 2-phenoxyethanoic acid FORMUL 06Y C8 H8 O3 RESIDUE 06Z 34 CONECT F 1 C18 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 F C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 06Z 34 HETNAM 06Z {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(ph HETNAM 2 06Z enyl)methanone FORMUL 06Z C16 H12 F1 N3 O1 S1 RESIDUE 070 42 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C14 H20 H21 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 CONECT H21 1 N2 END HET 070 42 HETNAM 070 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)ox HETNAM 2 070 iran-2-yl]propan-1-ol FORMUL 070 C18 H21 N1 O2 RESIDUE 071 61 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N18 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 N3 C5 C10 CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C5 C7 H8 H8A CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C17 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 3 C13 N15 O16 CONECT N15 3 C14 HN15 HN1A CONECT O16 1 C14 CONECT C17 4 N11 H17 H17A H17B CONECT N18 3 C2 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 H26 H26A H26B CONECT N30 3 C21 C31 C35 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 C36 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 N30 C34 H35 H35A CONECT C36 4 N33 H36 H36A H36B CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 071 61 HETNAM 071 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1 HETNAM 2 071 -methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-car HETNAM 3 071 boxamide FORMUL 071 C23 H28 N8 O2 RESIDUE 072 90 CONECT S1B 2 C1B C2A CONECT C1A 3 C1B O1A N3A CONECT C1B 4 S1B C1A C1C H1B CONECT O1A 1 C1A CONECT C1C 4 C1B C1D H1C1 H1C2 CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G H2H1 H2H2 H2H3 CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 3 C3E C3G C3H CONECT C3G 3 C3F C3I H3G CONECT C3H 3 C3F C3J H3H CONECT C3I 3 C3G C3K H3I CONECT C3J 3 C3H C3K H3J CONECT C3K 3 C3I C3J C3L CONECT C3L 3 C3K O3M O3N CONECT O3M 2 C3L HOM3 CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C H4B1 H4B2 CONECT C4C 3 C4B C4E C4D CONECT C4E 3 C4C C4G H4E CONECT C4D 3 C4C C4F H4D CONECT C4G 3 C4E C4H H4G CONECT C4F 3 C4D C4H H4F CONECT C4H 3 C4G C4F H4H CONECT C5B 4 N4A C5C H5B1 H5B2 CONECT C5C 3 C5B C5D C5E CONECT C5D 3 C5C C5F H5D CONECT C5E 3 C5C C5G H5E CONECT C5F 3 C5D C5H H5F CONECT C5G 3 C5E C5H H5G CONECT C5H 3 C5F C5G H5H CONECT H1B 1 C1B CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2H3 1 C2H CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT HOM3 1 O3M CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4E 1 C4E CONECT H4D 1 C4D CONECT H4G 1 C4G CONECT H4F 1 C4F CONECT H4H 1 C4H CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H5G 1 C5G CONECT H5H 1 C5H END HET 072 90 HETSYN 072 THIAZOLIDINONE; GW0072 HETNAM 072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX HETNAM 2 072 O-5-THIAZOLIDINE FORMUL 072 C37 H46 N2 O4 S1 RESIDUE 073 71 CONECT O71 1 C65 CONECT C65 3 O71 O66 C58 CONECT O66 2 C65 C67 CONECT C67 4 O66 H671 H672 H673 CONECT C58 3 C65 C57 C59 CONECT C57 3 C58 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C55 H60 CONECT C55 3 C56 C60 C11 CONECT C11 4 C55 N12 C13 C37 CONECT N12 3 C11 N23 C19 CONECT N23 2 N12 N22 CONECT N22 2 N23 C18 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 N12 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 H16 CONECT C13 4 C11 C2 H131 H132 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C28 C6 CONECT C28 4 C5 F30 P31 F29 CONECT F30 1 C28 CONECT P31 4 C28 O34 O33 O32 CONECT O34 2 P31 H34 CONECT O33 1 P31 CONECT O32 2 P31 H32 CONECT F29 1 C28 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C37 4 C11 C38 H371 H372 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C49 C45 CONECT C49 3 C43 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C43 C46 H45 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H34 1 O34 CONECT H32 1 O32 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX HETNAM 2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO) HETNAM 3 073 METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 F2 N3 O5 P1 RESIDUE 074 58 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN11 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 O2 C6 H51 CONECT O2 2 C5 HO21 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN21 CONECT C8 4 N2 C13 C9 H81 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT C9 4 C8 C11 C10 H91 CONECT C11 4 C9 C12 H111 H112 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 H121 H122 H123 CONECT N3 3 C13 C17 C14 CONECT C17 4 N3 C18 C16 H171 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 N3 C15 H141 H142 CONECT OT 2 C18 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HO21 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HXT 1 OT END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY HETSYN 2 074 L)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL HETNAM 2 074 INE FORMUL 074 C18 H31 N3 O6 RESIDUE 075 101 CONECT C 3 C1 N H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N H4 CONECT C5 3 C2 C6 O CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C10 O H91 H92 CONECT C10 3 C9 O2 N1 CONECT N 2 C C4 CONECT O 2 C5 C9 CONECT O2 1 C10 CONECT C12 3 O5 C21 N2 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S H111 H112 CONECT S 4 C11 O8 C28 O6 CONECT O8 1 S CONECT C28 4 S H281 H282 H283 CONECT O6 1 S CONECT N1 3 C10 C21 HN1 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O1 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H151 H152 CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O1 2 C14 HO1 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H191 H192 CONECT C29 4 C18 H291 H292 H293 CONECT C30 4 C18 H301 H302 H303 CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H391 H392 CONECT H 1 C CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET 075 101 HETSYN 075 KNI-10075 HETNAM 075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 075 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]- HETNAM 3 075 3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5 HETNAM 4 075 ,5-dimethyl-1,3-thiazolidine-4-carboxamide FORMUL 075 C40 H45 N5 O9 S2 RESIDUE 076 74 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT N1 3 C1 C9 H29 CONECT C9 4 N1 C13 C10 H21 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H22 CONECT C11 4 C10 H26 H27 H28 CONECT C12 4 C10 H23 H24 H25 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C13 C14 H20 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT H29 1 N1 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 END HET 076 74 HETNAM 076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydrox HETNAM 2 076 y-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)b HETNAM 3 076 utanamide FORMUL 076 C31 H36 N2 O5 RESIDUE 077 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 C8 CONECT C8 3 C6 C10 C14 CONECT O1 2 C20 HA CONECT C10 3 C8 C60 H10 CONECT C11 3 C13 C14 H11 CONECT C12 4 C20 C16 H121 H122 CONECT C20 4 O1 C12 C17 H20 CONECT C13 3 C11 C60 C16 CONECT C14 3 C8 C11 H14 CONECT C60 3 C10 C13 H60 CONECT C16 4 C12 C13 H161 H162 CONECT C17 4 C20 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HB CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HA 1 O1 CONECT H20 1 C20 CONECT H60 1 C60 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HB 1 O4 END HET 077 38 HETNAM 077 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid FORMUL 077 C17 H18 O3 RESIDUE 078 46 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C14 H24 H25 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 CONECT H25 1 N2 END HET 078 46 HETNAM 078 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-d HETNAM 2 078 iol FORMUL 078 C18 H24 N2 O2 RESIDUE 079 78 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H34 H35 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 H37 CONECT C6 3 C5 C7 H38 CONECT C7 3 C6 C8 H39 CONECT C8 3 C3 C7 H40 CONECT N1 3 C1 C9 H33 CONECT C9 4 N1 C13 C10 H25 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H26 CONECT C11 4 C10 H30 H31 H32 CONECT C12 4 C10 H27 H28 H29 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C13 C14 H24 CONECT H34 1 C2 CONECT H35 1 C2 CONECT H36 1 C4 CONECT H37 1 C5 CONECT H38 1 C6 CONECT H39 1 C7 CONECT H40 1 C8 CONECT H33 1 N1 CONECT H25 1 C9 CONECT H26 1 C10 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 END HET 079 78 HETNAM 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenyl HETNAM 2 079 hexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide FORMUL 079 C31 H39 N3 O5 RESIDUE 07B 32 CONECT CBK 4 CAR CBJ OX0 HBK CONECT CAR 4 CBK CBO HAR1 HAR2 CONECT CBO 4 CAR CBA CBN HBO CONECT CBA 3 CBO OAE OAT CONECT OAE 1 CBA CONECT OAT 2 CBA CAB CONECT CAB 4 OAT HAB1 HAB2 HAB3 CONECT CBN 4 CBO CAZ CAQ HBN CONECT CAZ 3 CBN OAD OAS CONECT OAD 1 CAZ CONECT OAS 2 CAZ CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAQ 4 CBN CBJ HAQ1 HAQ2 CONECT CBJ 4 CBK CAQ OAV HBJ CONECT OAV 2 CBJ HAV CONECT OX0 2 CBK HX0 CONECT HBK 1 CBK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBJ 1 CBJ CONECT HX0 1 OX0 CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAV 1 OAV END HET 07B 32 HETNAM 07B dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dic HETNAM 2 07B arboxylate FORMUL 07B C10 H16 O6 RESIDUE 07C 27 CONECT N1 2 C6 C7 CONECT C2 3 C3 N H1 CONECT N3 3 O1 O C10 CONECT C4 3 C5 C3 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 H3 CONECT O1 1 N3 CONECT O 1 N3 CONECT C10 3 N3 C9 C11 CONECT C9 3 C5 C10 C8 CONECT C8 3 C9 C7 H4 CONECT C7 3 N1 C8 H5 CONECT C11 3 C10 C3 N2 CONECT C3 3 C2 C4 C11 CONECT N 2 C2 C1 CONECT N2 2 C11 C1 CONECT C1 3 N N2 S CONECT S 2 C1 C CONECT C 4 S H6 H7 H8 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C END HET 07C 27 HETNAM 07C 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline FORMUL 07C C12 H8 N4 O2 S1 RESIDUE 07D 130 CONECT C4 4 C3 H1 H2 H3 CONECT C5 4 C6 C3 H4 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H9 H10 CONECT C13 3 C15 C12 C14 CONECT C15 4 C13 C16 H11 H12 CONECT C17 3 C16 C18 H13 CONECT C20 4 C18 H14 H15 H16 CONECT C1 4 C2 O2A H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 3 C13 C11 H21 CONECT C14 4 C13 H22 H23 H24 CONECT C16 4 C15 C17 H25 H26 CONECT C18 3 C17 C20 C19 CONECT C19 4 C18 H27 H28 H29 CONECT C2 3 C1 C3 H30 CONECT C3 3 C4 C5 C2 CONECT C9 4 C8 H31 H32 H33 CONECT NB 3 C1B C4B MG CONECT ND 3 C1D C4D MG CONECT C1A 3 C2A CHA NA CONECT C1B 3 NB C2B CHB CONECT C1C 3 C2C CHC NC CONECT C1D 3 ND C2D CHD CONECT C2A 3 C1A C3A CAA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB NA CONECT C4B 3 NB C3B CHC CONECT C4C 3 C3C CHD NC CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA H34 H35 CONECT CAB 3 C3B CBB OBB CONECT CAC 4 C3C CBC H36 H37 CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA H38 H39 CONECT CBB 4 CAB H40 H41 H42 CONECT CBC 4 CAC H43 H44 H45 CONECT CBD 4 CAD CGD CHA H46 CONECT CED 4 O2D H47 H48 H49 CONECT CGA 3 CBA O1A O2A CONECT CGD 3 CBD O1D O2D CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A H50 CONECT CHC 3 C1C C4B H51 CONECT CHD 3 C1D C4C H52 CONECT CMA 4 C3A H53 H54 H55 CONECT CMB 4 C2B H56 H57 H58 CONECT CMC 4 C2C H59 H60 H61 CONECT CMD 4 C2D H62 H63 H64 CONECT NA 3 C1A C4A MG CONECT NC 3 C1C C4C MG CONECT O1A 1 CGA CONECT O1D 1 CGD CONECT O2A 2 C1 CGA CONECT O2D 2 CED CGD CONECT OBB 1 CAB CONECT OBD 1 CAD CONECT MG 4 NB ND NA NC CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C2 CONECT H31 1 C9 CONECT H32 1 C9 CONECT H33 1 C9 CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CBA CONECT H39 1 CBA CONECT H40 1 CBB CONECT H41 1 CBB CONECT H42 1 CBB CONECT H43 1 CBC CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBD CONECT H47 1 CED CONECT H48 1 CED CONECT H49 1 CED CONECT H50 1 CHB CONECT H51 1 CHC CONECT H52 1 CHD CONECT H53 1 CMA CONECT H54 1 CMA CONECT H55 1 CMA CONECT H56 1 CMB CONECT H57 1 CMB CONECT H58 1 CMB CONECT H59 1 CMC CONECT H60 1 CMC CONECT H61 1 CMC CONECT H62 1 CMD CONECT H63 1 CMD CONECT H64 1 CMD END HET 07D 130 HETNAM 07D Trans-Geranyl BACTERIOCHLOROPHYLL A FORMUL 07D C55 H64 Mg1 N4 O6 2+ RESIDUE 07E 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 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' H10 H11 CONECT C2' 4 C1' C3' H12 H13 CONECT C3' 4 C2' C4' O' H14 CONECT C4' 4 C3' H15 H16 H17 CONECT O' 2 C3' H18 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 H10 1 C1' CONECT H11 1 C1' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C4' CONECT H17 1 C4' CONECT H18 1 O' END HET 07E 33 HETSYN 07E (3S)-3-hydroxybutyl beta-D-xyloside; (3S)-3-hydroxybuty HETSYN 2 07E l D-xyloside; (3S)-3-hydroxybutyl xyloside HETNAM 07E (3S)-3-hydroxybutyl beta-D-xylopyranoside FORMUL 07E C9 H18 O6 RESIDUE 07F 54 CONECT N1 2 C2 C3 CONECT C4 3 C5 C3 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 F1 C9 CONECT C10 4 N2 C11 H4 H5 CONECT C13 3 C12 C14 H6 CONECT C15 3 C14 C16 H7 CONECT C17 3 C12 C16 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H11 CONECT C24 3 C23 C25 H12 CONECT C26 3 C21 C25 H13 CONECT C1 4 C2 H14 H15 H16 CONECT C2 3 N1 C1 C19 CONECT C3 3 N1 C4 N2 CONECT F1 1 C8 CONECT C9 3 C4 C8 O1 CONECT O1 2 C9 H17 CONECT N2 3 C10 C3 C18 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C13 C17 C11 CONECT C14 3 C13 C15 H20 CONECT C16 3 C15 C17 H21 CONECT C18 3 N2 O2 C19 CONECT O2 1 C18 CONECT C19 3 C20 C2 C18 CONECT C23 3 C22 C24 H22 CONECT C25 3 C24 C26 H23 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 O1 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C14 CONECT H21 1 C16 CONECT H22 1 C23 CONECT H23 1 C25 END HET 07F 54 HETNAM 07F 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phe HETNAM 2 07F nylethyl)pyrimidin-4(3H)-one FORMUL 07F C26 H23 F1 N2 O2 RESIDUE 07G 54 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 F1 C5 CONECT F1 1 C4 CONECT C5 3 C4 F2 C6 CONECT F2 1 C5 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C3 C1 C7 CONECT C7 4 C2 N1 H4 H5 CONECT N1 3 C7 C8 C9 CONECT C8 3 N1 O1 H6 CONECT O1 1 C8 CONECT C9 3 N1 C10 C11 CONECT C10 3 C9 O2 N3 CONECT O2 1 C10 CONECT N3 3 C10 C20 H8 CONECT C20 4 N3 C22 C23 C21 CONECT C22 4 C20 H9 H10 H11 CONECT C23 4 C20 H12 H13 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C11 3 C9 C14 C12 CONECT C14 3 C11 C15 C13 CONECT C15 3 C14 C16 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C13 H20 CONECT C13 3 C14 C18 N2 CONECT N2 3 C13 C12 H21 CONECT C12 3 C11 N2 C19 CONECT C19 3 C12 O4 O3 CONECT O4 2 C19 H22 CONECT O3 1 C19 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H8 1 N3 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 N2 CONECT H22 1 O4 END HET 07G 54 HETNAM 07G 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl HETNAM 2 07G )-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium FORMUL 07G C23 H21 Cl1 F2 N3 O4 1+ RESIDUE 07H 54 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C8 H1 CONECT C8 3 C4 C10 H2 CONECT C10 3 C8 C6 H3 CONECT C6 3 C10 C2 H4 CONECT C2 3 C1 C6 O5 CONECT O5 2 C2 C9 CONECT C9 4 O5 C7 H5 H6 CONECT C7 3 C9 C3 C26 CONECT C3 3 C1 C7 H7 CONECT C26 4 C7 N23 H8 H9 CONECT N23 3 C26 C22 C24 CONECT C22 4 N23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C25 C18 CONECT C25 4 N19 C24 H15 H16 CONECT C24 4 N23 C25 H17 H18 CONECT C18 3 N19 O20 C14 CONECT O20 1 C18 CONECT C14 3 C18 C13 C16 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C15 H21 CONECT C15 3 C11 C16 C17 CONECT C16 3 C14 C15 H22 CONECT C17 3 C15 N27 C30 CONECT N27 3 C17 N28 H23 CONECT N28 2 N27 C29 CONECT C29 3 N28 C30 H24 CONECT C30 3 C17 C29 H25 CONECT H1 1 C4 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C3 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C16 CONECT H23 1 N27 CONECT H24 1 C29 CONECT H25 1 C30 END HET 07H 54 HETNAM 07H [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazo HETNAM 2 07H l-5-yl)phenyl]methanone FORMUL 07H C24 H24 N4 O2 RESIDUE 07I 70 CONECT C1 4 C2 C5 C H1 CONECT O1 1 C16 CONECT C2 4 C1 C3 H2 H3 CONECT O2 2 C12 C16 CONECT C3 4 C2 N C4 H4 CONECT C5 4 C1 C6 O H5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H10 H11 CONECT C10 3 C8 C11 H12 CONECT N 3 C3 C19 H13 CONECT C 4 C1 H14 H15 H16 CONECT O 2 C5 C4 CONECT C11 3 C10 C12 H17 CONECT C12 4 O2 C11 C13 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H21 CONECT C16 3 O1 O2 C15 CONECT C17 4 C14 H22 H23 H24 CONECT C18 4 C4 H25 H26 H27 CONECT C19 3 N C20 O3 CONECT C20 3 C19 C21 H28 CONECT C21 3 C20 C22 H29 CONECT C22 4 C21 C23 O4 H30 CONECT C23 4 C22 H31 H32 H33 CONECT C24 3 C25 O4 O5 CONECT C25 4 C24 H34 H35 H36 CONECT C4 4 C3 O C18 H37 CONECT O3 1 C19 CONECT O4 2 C22 C24 CONECT O5 1 C24 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 N CONECT H14 1 C CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C25 CONECT H35 1 C25 CONECT H36 1 C25 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H37 1 C4 END HET 07I 70 HETSYN 07I [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-met HETSYN 2 07I hyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2 HETSYN 3 07I -yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-p HETSYN 4 07I ent-3-en-2-yl] ethanoate; [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5 HETSYN 5 07I -dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2, HETSYN 6 07I 3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5 HETSYN 7 07I -oxopent-3-en-2-yl] acetate; 90123658 HETNAM 07I Spliceostatin E (form I) FORMUL 07I C26 H37 N1 O6 RESIDUE 07J 69 CONECT O1 1 C2 CONECT C2 3 O1 N3 N16 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 C14 CONECT C5 3 C4 CL1 C7 CONECT CL1 1 C5 CONECT C7 3 C5 O8 C10 CONECT O8 2 C7 C9 CONECT C9 4 O8 H2 H3 H4 CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H6 H7 H8 CONECT C14 3 C4 C11 CL2 CONECT CL2 1 C14 CONECT N16 3 C2 C17 C18 CONECT C17 4 N16 H9 H10 H11 CONECT C18 3 N16 C19 N23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 N21 N24 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 H13 CONECT N23 2 C18 C22 CONECT N24 3 C20 C25 H14 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 N31 CONECT C29 3 C28 C30 H17 CONECT C30 3 C25 C29 H18 CONECT N31 3 C28 C32 C38 CONECT C32 4 N31 C33 H19 H20 CONECT C33 4 C32 N34 H21 H22 CONECT N34 3 C33 C35 C37 CONECT C35 4 N34 C36 H24 H25 CONECT C36 4 C35 H26 H27 H28 CONECT C37 4 N34 C38 H29 H30 CONECT C38 4 N31 C37 H31 H32 CONECT H1 1 N3 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C22 CONECT H14 1 N24 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 C36 CONECT H28 1 C36 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C38 CONECT H32 1 C38 END HET 07J 69 HETSYN 07J BGJ398 HETNAM 07J 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylp HETNAM 2 07J iperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea FORMUL 07J C26 H31 Cl2 N7 O3 RESIDUE 07K 22 CONECT C10 3 C09 C11 H1 CONECT C01 3 C02 C06 C11 CONECT C02 3 C01 N03 C08 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N07 CONECT N07 3 C06 H4 H5 CONECT C08 3 C02 C09 C12 CONECT C09 3 C10 C08 H6 CONECT C11 3 C10 C01 H7 CONECT C12 4 C08 H8 H9 H10 CONECT H1 1 C10 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 N07 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 END HET 07K 22 HETNAM 07K 8-methylquinolin-4-amine FORMUL 07K C10 H10 N2 RESIDUE 07L 18 CONECT O11 1 C9 CONECT C9 3 O11 C8 O10 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 C1 CONECT O10 2 C9 C3 CONECT C3 3 C2 O10 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 O12 C6 CONECT O12 2 C5 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 O12 CONECT H5 1 C6 CONECT H6 1 C1 END HET 07L 18 HETSYN 07L 7-hydroxycoumarin HETNAM 07L 7-hydroxy-2H-chromen-2-one FORMUL 07L C9 H6 O3 RESIDUE 07M 35 CONECT C1 3 C2 C17 C21 CONECT C2 4 C1 S16 H1 H2 CONECT C3 4 O4 C6 H3 H4 CONECT O4 2 C3 C5 CONECT C5 4 O4 C8 H5 H6 CONECT C6 4 C3 C7 H7 H8 CONECT C7 3 C6 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 N10 S16 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 O15 CONECT C12 3 C7 C11 C13 CONECT C13 2 C12 N14 CONECT N14 1 C13 CONECT O15 2 C11 H9 CONECT S16 2 C2 C9 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C1 C20 H12 CONECT C22 2 C17 N23 CONECT N23 1 C22 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H9 1 O15 END HET 07M 35 HETNAM 07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4 HETNAM 2 07M -dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile FORMUL 07M C16 H12 N4 O2 S1 RESIDUE 07N 41 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C4 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C3 CONECT C3 3 C2 CL2 C4 CONECT C4 3 CL1 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C13 C17 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C11 C16 F19 H17 CONECT F19 1 C17 CONECT C20 3 N15 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 S24 C25 CONECT S24 2 C20 C23 CONECT C25 3 C23 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT HO27 1 O27 CONECT HN6 1 N6 END HET 07N 41 HETNAM 07N 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)ca HETNAM 2 07N rbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-ca HETNAM 3 07N rboxylic acid FORMUL 07N C15 H15 Cl2 F1 N4 O3 S1 RESIDUE 07O 32 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB CD CONECT CD 3 SG OD C1 CONECT OD 1 CD CONECT C1 4 CD C1A C2 H7 CONECT C1A 4 C1 H8 H9 H10 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C7 H14 CONECT C7 3 C2 C6 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1A CONECT H9 1 C1A CONECT H10 1 C1A CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 07O 32 HETNAM 07O S-[(2S)-2-phenylpropanoyl]-L-cysteine FORMUL 07O C12 H15 N1 O3 S1 RESIDUE 07P 171 CONECT CCL 4 CCK H1 H2 H3 CONECT CCK 4 CCL CCJ H4 H5 CONECT CCJ 4 CCK CCI H6 H7 CONECT CCI 4 CCJ CCH H8 H9 CONECT CCH 4 CCI CCG H10 H11 CONECT CCG 4 CCH CCF H12 H13 CONECT CCF 4 CCG CCE H14 H15 CONECT CCE 4 CCF CCD H16 H17 CONECT CCD 4 CCE CCC H18 H19 CONECT CCC 4 CCD CCB H20 H21 CONECT CCB 4 CCC CCA CBZ H22 CONECT CCA 4 CCB CBZ H23 H24 CONECT CBZ 4 CCB CCA CBY H25 CONECT CBY 4 CBZ CAH H26 H27 CONECT CAH 4 CBY CAI H28 H29 CONECT CAI 4 CAH CAJ H30 H31 CONECT CAJ 4 CAI CAF H32 H33 CONECT CAF 4 CAJ CAE H34 H35 CONECT CAE 4 CAF CAD H36 H37 CONECT CAD 4 CAE CAC H38 H39 CONECT CAC 4 CAD OAG CAB H40 CONECT OAG 2 CAC H41 CONECT CAB 4 CAC CAA NAW H42 CONECT CAA 4 CAB O1 H43 H44 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H45 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H46 CONECT C6 4 C5 O6 H47 H48 CONECT O6 2 C6 H49 CONECT C4 4 C5 O4 C3 H50 CONECT O4 2 C4 H51 CONECT C3 4 C4 O3 C2 H52 CONECT O3 2 C3 H53 CONECT C2 4 C1 C3 O2 H54 CONECT O2 2 C2 H55 CONECT NAW 3 CAB CAX H56 CONECT CAX 3 NAW OAY CAZ CONECT OAY 1 CAX CONECT CAZ 4 CAX CBA H57 H58 CONECT CBA 4 CAZ CBB H59 H60 CONECT CBB 4 CBA CBC H61 H62 CONECT CBC 4 CBB CBD H63 H64 CONECT CBD 4 CBC CBE H65 H66 CONECT CBE 4 CBD CBF H67 H68 CONECT CBF 4 CBE CBG H69 H70 CONECT CBG 4 CBF CBH H71 H72 CONECT CBH 4 CBG CBI H73 H74 CONECT CBI 4 CBH CBJ H75 H76 CONECT CBJ 4 CBI CBK H77 H78 CONECT CBK 4 CBJ CBL H79 H80 CONECT CBL 4 CBK CBM H81 H82 CONECT CBM 4 CBL CBN H83 H84 CONECT CBN 4 CBM CBO H85 H86 CONECT CBO 4 CBN CBP H87 H88 CONECT CBP 4 CBO CBQ H89 H90 CONECT CBQ 4 CBP CBR H91 H92 CONECT CBR 4 CBQ CBS H93 H94 CONECT CBS 4 CBR CBT H95 H96 CONECT CBT 4 CBS CBU H97 H98 CONECT CBU 4 CBT CBV H99 H100 CONECT CBV 4 CBU CBW H101 H102 CONECT CBW 4 CBV CBX H103 H104 CONECT CBX 4 CBW H105 H106 H107 CONECT H1 1 CCL CONECT H2 1 CCL CONECT H3 1 CCL CONECT H4 1 CCK CONECT H5 1 CCK CONECT H6 1 CCJ CONECT H7 1 CCJ CONECT H8 1 CCI CONECT H9 1 CCI CONECT H10 1 CCH CONECT H11 1 CCH CONECT H12 1 CCG CONECT H13 1 CCG CONECT H14 1 CCF CONECT H15 1 CCF CONECT H16 1 CCE CONECT H17 1 CCE CONECT H18 1 CCD CONECT H19 1 CCD CONECT H20 1 CCC CONECT H21 1 CCC CONECT H22 1 CCB CONECT H23 1 CCA CONECT H24 1 CCA CONECT H25 1 CBZ CONECT H26 1 CBY CONECT H27 1 CBY CONECT H28 1 CAH CONECT H29 1 CAH CONECT H30 1 CAI CONECT H31 1 CAI CONECT H32 1 CAJ CONECT H33 1 CAJ CONECT H34 1 CAF CONECT H35 1 CAF CONECT H36 1 CAE CONECT H37 1 CAE CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAC CONECT H41 1 OAG CONECT H42 1 CAB CONECT H43 1 CAA CONECT H44 1 CAA CONECT H45 1 C1 CONECT H46 1 C5 CONECT H47 1 C6 CONECT H48 1 C6 CONECT H49 1 O6 CONECT H50 1 C4 CONECT H51 1 O4 CONECT H52 1 C3 CONECT H53 1 O3 CONECT H54 1 C2 CONECT H55 1 O2 CONECT H56 1 NAW CONECT H57 1 CAZ CONECT H58 1 CAZ CONECT H59 1 CBA CONECT H60 1 CBA CONECT H61 1 CBB CONECT H62 1 CBB CONECT H63 1 CBC CONECT H64 1 CBC CONECT H65 1 CBD CONECT H66 1 CBD CONECT H67 1 CBE CONECT H68 1 CBE CONECT H69 1 CBF CONECT H70 1 CBF CONECT H71 1 CBG CONECT H72 1 CBG CONECT H73 1 CBH CONECT H74 1 CBH CONECT H75 1 CBI CONECT H76 1 CBI CONECT H77 1 CBJ CONECT H78 1 CBJ CONECT H79 1 CBK CONECT H80 1 CBK CONECT H81 1 CBL CONECT H82 1 CBL CONECT H83 1 CBM CONECT H84 1 CBM CONECT H85 1 CBN CONECT H86 1 CBN CONECT H87 1 CBO CONECT H88 1 CBO CONECT H89 1 CBP CONECT H90 1 CBP CONECT H91 1 CBQ CONECT H92 1 CBQ CONECT H93 1 CBR CONECT H94 1 CBR CONECT H95 1 CBS CONECT H96 1 CBS CONECT H97 1 CBT CONECT H98 1 CBT CONECT H99 1 CBU CONECT H100 1 CBU CONECT H101 1 CBV CONECT H102 1 CBV CONECT H103 1 CBW CONECT H104 1 CBW CONECT H105 1 CBX CONECT H106 1 CBX CONECT H107 1 CBX END HET 07P 171 HETSYN 07P SMC124 HETNAM 07P N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-g HETNAM 2 07P alactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide FORMUL 07P C55 H107 N1 O8 RESIDUE 07Q 43 CONECT O01 1 C02 CONECT C02 3 O01 N03 N14 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 C06 H2 CONECT C05 4 C04 H3 H4 H5 CONECT C06 3 C04 C07 C13 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H9 H10 H11 CONECT C13 3 C06 C10 H12 CONECT N14 3 C02 C15 H13 CONECT C15 3 N14 N16 S25 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 N21 H15 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 3 C17 S25 H18 CONECT S25 2 C15 C24 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 N14 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 07Q 43 HETNAM 07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3 HETNAM 2 07Q -thiazol-2-yl)urea FORMUL 07Q C18 H18 N4 O2 S1 RESIDUE 07R 37 CONECT O01 1 C02 CONECT C02 3 O01 N03 N12 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 H2 H3 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 O08 C09 CONECT O08 2 C07 H5 CONECT C09 3 C07 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C05 C10 H8 CONECT N12 3 C02 C13 H9 CONECT C13 3 N12 N14 S23 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C22 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT C22 3 C15 S23 H14 CONECT S23 2 C13 C22 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 O08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N12 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 END HET 07R 37 HETNAM 07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiaz HETNAM 2 07R ol-2-yl)urea FORMUL 07R C16 H14 N4 O2 S1 RESIDUE 07S 60 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N6 H4 CONECT N6 2 C1 C5 CONECT C11 3 C4 S12 C15 CONECT S12 2 C11 C13 CONECT C13 3 S12 N14 N16 CONECT N14 2 C13 C15 CONECT C15 3 C11 N14 H5 CONECT N16 3 C13 C17 H6 CONECT C17 3 N16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 N26 CONECT C22 3 C17 C21 H9 CONECT N26 3 C21 C27 C31 CONECT C27 4 N26 C28 H10 H11 CONECT C28 4 C27 N29 H12 H13 CONECT N29 3 C28 C30 C40 CONECT C30 4 N29 C31 H15 H16 CONECT C31 4 N26 C30 H17 H18 CONECT C40 4 N29 C41 H19 H20 CONECT C41 3 C40 N44 O58 CONECT N44 3 C41 C45 C49 CONECT C45 4 N44 C46 H21 H22 CONECT C46 4 C45 O47 H23 H24 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H25 H26 CONECT C49 4 N44 C48 H27 H28 CONECT O58 1 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C48 CONECT H26 1 C48 CONECT H27 1 C49 CONECT H28 1 C49 END HET 07S 60 HETNAM 07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiaz HETNAM 2 07S ol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone FORMUL 07S C23 H27 N7 O2 S1 RESIDUE 07T 41 CONECT OAD 1 CAR CONECT CAR 3 OAD CAV NAX CONECT CAV 3 CAR NAW CAS CONECT NAW 3 CAV CAA CAT CONECT CAA 4 NAW H1 H2 H3 CONECT CAT 3 NAW CAK CAU CONECT CAK 3 CAT CAQ H4 CONECT CAQ 3 CAK SAY SAN CONECT SAY 3 CAQ CAB OAE CONECT CAB 4 SAY H5 H6 H7 CONECT OAE 1 SAY CONECT SAN 2 CAQ CAU CONECT CAU 3 CAT SAN CAS CONECT CAS 3 CAV CAU CAJ CONECT CAJ 3 CAS NAM H9 CONECT NAM 2 CAJ NAX CONECT NAX 3 CAR NAM CAL CONECT CAL 4 NAX CAP H10 H11 CONECT CAP 3 CAL CAI CAH CONECT CAI 3 CAP CAO H12 CONECT CAH 3 CAP CAF H13 CONECT CAF 3 CAH CAG H14 CONECT CAG 3 CAF CAO H15 CONECT CAO 3 CAI CAG NAC CONECT NAC 3 CAO H16 H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 NAC CONECT H17 1 NAC END HET 07T 41 HETNAM 07T 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro HETNAM 2 07T -5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one FORMUL 07T C17 H16 N4 O2 S2 RESIDUE 07U 41 CONECT N1 3 C3 C18 H1 CONECT C6 4 C10 C3 N7 C14 CONECT C10 4 C6 H2 H3 H4 CONECT C20 3 C21 N19 C32 CONECT C21 3 C20 C23 H5 CONECT C24 3 C23 N26 H6 CONECT C3 4 N1 C6 H7 H8 CONECT N7 3 C6 H9 H10 CONECT C14 4 C6 H12 H13 H14 CONECT C18 3 N1 N19 C31 CONECT N19 2 C20 C18 CONECT C23 3 C21 C24 C31 CONECT N26 2 C24 C27 CONECT C27 3 N26 C29 H15 CONECT C29 3 C27 C31 H16 CONECT C31 3 C18 C23 C29 CONECT C32 3 C20 C33 C40 CONECT C33 3 C32 C35 H17 CONECT C35 3 C33 N37 H18 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H19 CONECT C40 3 C32 C38 H20 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N7 CONECT H10 1 N7 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C40 END HET 07U 41 HETNAM 07U 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]p HETNAM 2 07U ropane-1,2-diamine FORMUL 07U C17 H19 N5 RESIDUE 07V 25 CONECT CAG 4 CAJ CAK H1 H2 CONECT CAJ 3 CAG OAD CAI CONECT OAD 1 CAJ CONECT CAI 3 CAJ CAC CAE CONECT CAC 4 CAI H3 H4 H5 CONECT CAE 3 CAI CAF H6 CONECT CAF 4 CAE CAK H7 H8 CONECT CAK 4 CAG CAF CAH H9 CONECT CAH 3 CAK CAB CAA CONECT CAB 4 CAH H10 H11 H12 CONECT CAA 3 CAH H13 H14 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAK CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAA CONECT H14 1 CAA END HET 07V 25 HETSYN 07V R-carvone HETNAM 07V (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 07V C10 H14 O1 RESIDUE 07Y 32 CONECT C1 4 C2 O4 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H6 H7 CONECT O5 2 C5 H8 CONECT C18 3 C19 C17 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 N11 C21 CONECT N11 3 C20 O18 O17 CONECT O18 1 N11 CONECT O17 1 N11 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C17 H12 CONECT C17 3 C18 C22 O1 CONECT O1 2 C1 C17 CONECT O3 2 C3 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 O3 END HET 07Y 32 HETNAM 07Y (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxola HETNAM 2 07Y ne-3,4-diol FORMUL 07Y C11 H13 N1 O7 RESIDUE 07Z 36 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 END HET 07Z 36 HETNAM 07Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 07Z mino}benzoic acid FORMUL 07Z C16 H12 N4 O3 S1 RESIDUE 082 56 CONECT C11 3 C10 C12 H1 CONECT C10 3 C11 C13 H2 CONECT C21 3 C20 C22 H3 CONECT C2 3 C3 C1 H4 CONECT C20 3 C21 C19 H5 CONECT C22 3 C21 C17 H6 CONECT C12 3 C11 C8 H7 CONECT C13 3 C10 C7 H8 CONECT C3 3 C2 C4 H9 CONECT C18 3 C19 C17 H10 CONECT C5 3 C6 C4 H11 CONECT C1 3 C2 C6 C14 CONECT C19 3 C20 C18 C23 CONECT C17 3 C22 C18 C16 CONECT C8 3 C12 C7 N1 CONECT C7 3 C13 C8 N2 CONECT C6 3 C5 C1 O2 CONECT C4 3 C3 C5 O3 CONECT C14 3 C1 N3 N1 CONECT C24 3 C23 N4 O6 CONECT C25 3 N4 O5 O4 CONECT C9 3 N1 N2 O1 CONECT C23 4 C19 C24 C26 O4 CONECT C26 4 C23 H12 H13 H14 CONECT C15 4 O3 H15 H16 H17 CONECT C16 4 C17 N2 H18 H19 CONECT N3 2 C14 O2 CONECT N4 3 C24 C25 H20 CONECT N1 3 C8 C14 C9 CONECT N2 3 C7 C9 C16 CONECT O6 1 C24 CONECT O5 1 C25 CONECT O1 1 C9 CONECT O2 2 C6 N3 CONECT O4 2 C25 C23 CONECT O3 2 C4 C15 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C3 CONECT H10 1 C18 CONECT H11 1 C5 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 N4 END HET 082 56 HETNAM 082 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3 HETNAM 2 082 -dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1 HETNAM 3 082 ,3-oxazolidine-2,4-dione FORMUL 082 C26 H20 N4 O6 RESIDUE 083 45 CONECT N2 3 C7 H21N H22N CONECT C7 3 N2 C6 N3 CONECT C6 3 C7 N1 N6 CONECT N1 2 C6 C4 CONECT C4 3 N1 C5 C3 CONECT C5 4 C4 H51C H52C H53C CONECT C3 3 C4 C2 H3 CONECT N6 2 C6 C2 CONECT C2 3 C3 N6 C1 CONECT C1 4 C2 H11C H12C H13C CONECT N3 2 C7 C8 CONECT C8 3 N3 C21 N4 CONECT C21 3 C8 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C9 H15 CONECT C9 3 C15 N4 C10 CONECT N4 2 C8 C9 CONECT C10 3 C9 N5 C11 CONECT N5 2 C10 C14 CONECT C14 3 N5 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 083 45 HETNAM 083 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimid HETNAM 2 083 ine-2-carboximidamide FORMUL 083 C21 H18 N6 RESIDUE 084 66 CONECT C50 4 C49 H501 H502 H503 CONECT C49 4 C50 N48 C54 H49 CONECT N48 3 C49 C40 H48 CONECT C40 3 N48 N39 N41 CONECT N39 2 C40 C38 CONECT C38 3 N39 C37 H38 CONECT C37 3 C38 C12 H37 CONECT C12 3 C37 N41 C1 CONECT N41 2 C40 C12 CONECT C1 3 C12 C5 N2 CONECT C5 3 C1 N4 C11 CONECT N4 2 C5 C3 CONECT C3 3 N4 C10 N2 CONECT C10 4 C3 C13 C17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 H61 H62 H63 CONECT C11 3 C5 C28 C32 CONECT C28 3 C11 C29 H28 CONECT C29 3 C28 C30 C44 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C11 C31 H32 CONECT C44 4 C29 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C54 3 C49 C60 C56 CONECT C60 3 C54 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 H57 CONECT C56 3 C54 C57 H56 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 END HET 084 66 HETNAM 084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL- HETNAM 2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN HETNAM 3 084 E FORMUL 084 C28 H29 F3 N6 RESIDUE 085 45 CONECT CAM 3 CAZ CAW H1 CONECT CAZ 3 CAM OAS CAY CONECT OAS 2 CAZ CAN CONECT CAN 4 OAS OAR H2 H17 CONECT OAR 2 CAN CAY CONECT CAY 3 CAZ OAR CAL CONECT CAL 3 CAY CAK H3 CONECT CAK 3 CAL CAW H4 CONECT CAW 3 CAM CAK CBB CONECT CBB 3 CAW NAP CBC CONECT NAP 3 CBB CBA H5 CONECT CBA 3 NAP CAV NAQ CONECT CAV 3 CBA CAJ CAI CONECT CAJ 3 CAV CAH H6 CONECT CAH 3 CAJ CAU H7 CONECT CAI 3 CAV CAG H8 CONECT CAG 3 CAI CAU H9 CONECT CAU 3 CAH CAG CAT CONECT CAT 3 CAU OAB NAA CONECT OAB 1 CAT CONECT NAA 3 CAT H10 H11 CONECT NAQ 2 CBA CBC CONECT CBC 3 CBB NAQ CAX CONECT CAX 3 CBC CAF NAO CONECT CAF 3 CAX CAD H13 CONECT CAD 3 CAF CAC H14 CONECT CAC 3 CAD CAE H15 CONECT CAE 3 CAC NAO H16 CONECT NAO 2 CAX CAE CONECT H1 1 CAM CONECT H2 1 CAN CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 NAP CONECT H6 1 CAJ CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 NAA CONECT H11 1 NAA CONECT H13 1 CAF CONECT H14 1 CAD CONECT H15 1 CAC CONECT H16 1 CAE CONECT H17 1 CAN END HET 085 45 HETSYN 085 SB431542 HETNAM 085 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazo HETNAM 2 085 l-2-yl]benzamide FORMUL 085 C22 H16 N4 O3 RESIDUE 087 45 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C21 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C4 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 CL2 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 CL1 C20 N22 CONECT N22 2 C17 C21 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 HN26 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT HN6 1 N6 END HET 087 45 HETNAM 087 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)c HETNAM 2 087 arbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide FORMUL 087 C17 H18 Cl3 N5 O2 RESIDUE 088 61 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT C7 3 N6 C8 C30 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C28 CONECT N15 3 C14 C16 C26 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C14 C27 C29 CONECT C29 3 C11 C28 H29 CONECT C30 3 C7 C31 C36 CONECT C31 3 C30 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C30 C35 CL37 CONECT CL37 1 C36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 088 61 HETNAM 088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazo HETNAM 2 088 l-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid FORMUL 088 C29 H24 Cl2 N2 O4 RESIDUE 08A 66 CONECT N 2 CA N2 CONECT CA 3 N CB C2 CONECT O 1 C21 CONECT CB 3 CA CG C7 CONECT CG 3 CB CD1 CD2 CONECT CD1 4 CG CE1 C11 H1 CONECT CD2 3 CG C3 H2 CONECT CE1 4 CD1 CZ H3 H4 CONECT CZ 3 CE1 OH O2 CONECT OH 1 CZ CONECT C11 3 CD1 C12 C16 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H6 CONECT C17 4 C15 H7 H8 H9 CONECT C18 4 C14 C19 H10 H11 CONECT C19 4 C18 N4 H12 H13 CONECT C2 3 CA C3 N1 CONECT C20 4 C13 N4 H14 H15 CONECT C21 3 O C22 N4 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C22 C26 H20 CONECT C28 4 C29 N1 H21 H22 CONECT C29 4 C28 H23 H24 H25 CONECT C3 3 CD2 C2 H26 CONECT C7 4 CB H27 H28 H29 CONECT N1 3 C2 C28 N2 CONECT N2 2 N N1 CONECT N4 3 C19 C20 C21 CONECT O2 2 CZ H30 CONECT H1 1 CD1 CONECT H2 1 CD2 CONECT H3 1 CE1 CONECT H4 1 CE1 CONECT H5 1 C12 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C3 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C7 CONECT H30 1 O2 END HET 08A 66 HETNAM 08A (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydro HETNAM 2 08A isoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5 HETNAM 3 08A -yl)propanoic acid FORMUL 08A C29 H30 N4 O3 RESIDUE 08B 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 BR CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 H5 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H6 CONECT C11 4 N10 C12 C16 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H12 H13 CONECT C16 4 C11 C15 H14 H15 CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 N22 H18 CONECT N22 2 C17 C21 CONECT N23 3 C18 O24 O25 CONECT O24 1 N23 CONECT O25 1 N23 CONECT BR 1 C3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 N6 CONECT H6 1 N10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 END HET 08B 43 HETNAM 08B 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4- HETNAM 2 08B yl]-1H-pyrrole-2-carboxamide FORMUL 08B C16 H18 Br1 N5 O3 RESIDUE 08C 31 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C 3 C5 O C1 CONECT O 2 C CAA CONECT C1 3 C C2 HA CONECT C2 3 C3 C1 H2 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT CAA 4 O HAA1 HAA2 HAA3 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET 08C 31 HETNAM 08C 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one FORMUL 08C C15 H12 N2 O2 RESIDUE 08D 28 CONECT O12 1 S10 CONECT S10 4 O12 O11 C4 N13 CONECT O11 1 S10 CONECT C4 3 S10 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C2 C6 N7 CONECT N7 3 C1 H5 H6 CONECT N13 3 S10 C15 H7 CONECT C15 3 N13 N19 C16 CONECT N19 2 C15 O18 CONECT O18 2 N19 C17 CONECT C17 3 O18 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C20 4 C17 H9 H10 H11 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 N7 CONECT H7 1 N13 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C20 END HET 08D 28 HETSYN 08D 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; HETSYN 2 08D SMX; SMZ HETNAM 08D Sulfamethoxazole FORMUL 08D C10 H11 N3 O3 S RESIDUE 08E 43 CONECT C10 3 C9 C5 H1 CONECT C9 3 C10 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C2 3 C4 C3 H4 CONECT C25 3 C20 C24 H5 CONECT C22 3 C21 N23 H6 CONECT C4 3 C2 C8 C5 CONECT C8 3 C4 C7 C1 CONECT C20 3 C21 C25 C12 CONECT C5 3 C10 C4 N6 CONECT C3 3 C9 C2 CL2 CONECT C7 3 C8 C11 N6 CONECT C24 3 C25 N23 N27 CONECT C18 3 C17 C19 H7 CONECT C17 3 C18 C1 H8 CONECT C19 3 C18 N16 H9 CONECT C1 3 C8 C17 C15 CONECT C15 3 C1 N16 O28 CONECT C11 3 C7 O13 O14 CONECT C12 4 C20 N6 H11 H12 CONECT N23 2 C22 C24 CONECT N6 3 C5 C7 C12 CONECT N16 3 C19 C15 H10 CONECT N27 3 C24 H13 H14 CONECT O28 1 C15 CONECT O13 1 C11 CONECT O14 2 C11 H15 CONECT CL2 1 C3 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N27 CONECT H14 1 N27 CONECT H15 1 O14 CONECT H10 1 N16 END HET 08E 43 HETNAM 08E 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-d HETNAM 2 08E ihydropyridin-3-yl)-1H-indole-2-carboxylic acid FORMUL 08E C20 H15 Cl1 N4 O3 RESIDUE 08F 65 CONECT S1 4 O1 O2 N6 C27 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 O3 O4 N3 C16 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C1 3 C7 C12 C15 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C8 CL1 CONECT C4 3 C2 C5 C7 CONECT C5 3 C4 N1 C9 CONECT N1 3 C5 C6 C11 CONECT C6 3 N1 C7 C10 CONECT C7 3 C1 C4 C6 CONECT C8 3 C3 C9 H3 CONECT C9 3 C5 C8 H4 CONECT C10 3 C6 O5 N3 CONECT C11 4 N1 C17 H5 H6 CONECT O5 1 C10 CONECT C12 3 C1 N2 O6 CONECT N2 3 C12 C13 H1 CONECT C13 3 N2 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C1 C14 H9 CONECT O6 1 C12 CONECT N3 3 S2 C10 H10 CONECT C16 3 S2 C22 C26 CONECT C17 3 C11 C18 C21 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 N4 H12 CONECT N4 2 C19 C20 CONECT C20 3 N4 C21 N5 CONECT C21 3 C17 C20 H13 CONECT N5 3 C20 H14 H15 CONECT CL1 1 C3 CONECT C22 3 C16 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 N6 CONECT C26 3 C16 C25 H19 CONECT N6 3 S1 C25 H20 CONECT C27 4 S1 H21 H22 H23 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N3 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 N5 CONECT H15 1 N5 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C26 CONECT H20 1 N6 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H1 1 N2 END HET 08F 65 HETNAM 08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methyl HETNAM 2 08F sulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyr HETNAM 3 08F idin-3-yl)-1H-indole-2-carboxamide FORMUL 08F C27 H23 Cl1 N6 O6 S2 RESIDUE 08G 40 CONECT C12 3 C13 N11 H1 CONECT C13 3 C12 C14 C09 CONECT C14 3 C13 C15 N17 CONECT C15 4 C14 O16 H2 H3 CONECT C19 3 C20 C18 H4 CONECT C20 3 C19 C21 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C01 4 C02 H8 H9 H10 CONECT C02 4 C01 C18 N03 H11 CONECT C04 3 N03 N06 O05 CONECT C07 3 C08 N06 N17 CONECT C08 3 C07 C09 H12 CONECT C09 3 C13 C08 N10 CONECT C18 3 C19 C02 C23 CONECT C23 3 C22 C18 H13 CONECT N03 3 C02 C04 H14 CONECT N06 3 C04 C07 H15 CONECT N10 3 C09 N11 H16 CONECT N11 2 C12 N10 CONECT N17 2 C14 C07 CONECT O05 1 C04 CONECT O16 2 C15 H17 CONECT H1 1 C12 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C19 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C01 CONECT H9 1 C01 CONECT H10 1 C01 CONECT H11 1 C02 CONECT H12 1 C08 CONECT H13 1 C23 CONECT H14 1 N03 CONECT H15 1 N06 CONECT H16 1 N10 CONECT H17 1 O16 END HET 08G 40 HETNAM 08G 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3- HETNAM 2 08G [(1S)-1-phenylethyl]urea FORMUL 08G C16 H17 N5 O2 RESIDUE 08H 35 CONECT CAS 3 CAJ CAU CAO CONECT CAJ 3 CAS CAP H1 CONECT CAP 3 CAJ CLAB CAH CONECT CLAB 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAU H3 CONECT CAU 3 CAS CAI NAV CONECT NAV 3 CAU CAR CAT CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H4 H5 H6 CONECT NAM 2 CAR NAN CONECT NAN 2 NAM CAT CONECT CAT 3 NAV NAN CAK CONECT CAK 4 CAT NAL H7 H8 CONECT NAL 2 CAK CAO CONECT CAO 3 CAS NAL CAQ CONECT CAQ 3 CAO CAF CAG CONECT CAF 3 CAQ CAD H12 CONECT CAD 3 CAF CAC H13 CONECT CAC 3 CAD CAE H14 CONECT CAE 3 CAC CAG H15 CONECT CAG 3 CAQ CAE H16 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAK CONECT H8 1 CAK CONECT H12 1 CAF CONECT H13 1 CAD CONECT H14 1 CAC CONECT H15 1 CAE CONECT H16 1 CAG END HET 08H 35 HETSYN 08H ALPRAZOLAM HETNAM 08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1, HETNAM 2 08H 4]benzodiazepine FORMUL 08H C17 H13 Cl1 N4 RESIDUE 08I 131 CONECT C4 4 C3 H1 H2 H3 CONECT C5 4 C3 C6 H4 H5 CONECT C7 3 C8 C6 H6 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H7 H8 CONECT C1 4 C2 O2A H9 H10 CONECT C3 3 C4 C5 C2 CONECT C11 4 C10 C12 H11 H12 CONECT C9 4 C8 H13 H14 H15 CONECT NB 2 C1B C4B CONECT ND 2 C1D C4D CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H17 H18 H19 CONECT C15 4 C13 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 3 C16 C18 H24 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H25 H26 H27 CONECT C1A 3 C2A CHA NA CONECT C1B 3 NB C2B CHB CONECT C1C 3 C2C CHC NC CONECT C1D 3 ND C2D CHD CONECT C2 3 C1 C3 H28 CONECT C20 4 C18 H29 H30 H31 CONECT C2A 3 C1A C3A CAA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB NA CONECT C4B 3 NB C3B CHC CONECT C4C 3 C3C CHD NC CONECT C4D 3 ND C3D CHA CONECT C6 4 C5 C7 H32 H33 CONECT CAA 4 C2A CBA H34 H35 CONECT CAB 3 C3B CBB OBB CONECT CAC 4 C3C CBC H36 H37 CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA H38 H39 CONECT CBB 4 CAB H40 H41 H42 CONECT CBC 4 CAC H43 H44 H45 CONECT CBD 4 CAD CGD CHA H46 CONECT CED 4 O2D H47 H48 H49 CONECT CGA 3 CBA O1A O2A CONECT CGD 3 CBD O1D O2D CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A H50 CONECT CHC 3 C1C C4B H51 CONECT CHD 3 C1D C4C H52 CONECT CMA 4 C3A H53 H54 H55 CONECT CMB 4 C2B H56 H57 H58 CONECT CMC 4 C2C H59 H60 H61 CONECT CMD 4 C2D H62 H63 H64 CONECT NA 3 C1A C4A H65 CONECT NC 3 C1C C4C H66 CONECT O1A 1 CGA CONECT O1D 1 CGD CONECT O2A 2 C1 CGA CONECT O2D 2 CED CGD CONECT OBB 1 CAB CONECT OBD 1 CAD CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C2 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C20 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CBA CONECT H39 1 CBA CONECT H40 1 CBB CONECT H41 1 CBB CONECT H42 1 CBB CONECT H43 1 CBC CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBD CONECT H47 1 CED CONECT H48 1 CED CONECT H49 1 CED CONECT H50 1 CHB CONECT H51 1 CHC CONECT H52 1 CHD CONECT H53 1 CMA CONECT H54 1 CMA CONECT H55 1 CMA CONECT H56 1 CMB CONECT H57 1 CMB CONECT H58 1 CMB CONECT H59 1 CMC CONECT H60 1 CMC CONECT H61 1 CMC CONECT H62 1 CMD CONECT H63 1 CMD CONECT H64 1 CMD CONECT H65 1 NA CONECT H66 1 NC END HET 08I 131 HETNAM 08I Trans-Geranyl BACTERIOPHEOPHYTIN A FORMUL 08I C55 H66 N4 O6 RESIDUE 08J 36 CONECT CAU 3 CAK CAV CAO CONECT CAK 3 CAU CAP H1 CONECT CAP 3 CAK CLAC CAH CONECT CLAC 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAV H3 CONECT CAV 3 CAU CAI NAW CONECT NAW 3 CAV CAR CAS CONECT CAR 3 NAW CAA NAN CONECT CAA 4 CAR H4 H5 H6 CONECT NAN 2 CAR CAJ CONECT CAJ 3 NAN CAS H7 CONECT CAS 3 NAW CAJ CAL CONECT CAL 4 CAS NAM H8 H9 CONECT NAM 2 CAL CAO CONECT CAO 3 CAU NAM CAT CONECT CAT 3 CAO CAG CAQ CONECT CAG 3 CAT CAE H10 CONECT CAE 3 CAG CAD H11 CONECT CAD 3 CAE CAF H12 CONECT CAF 3 CAD CAQ H13 CONECT CAQ 3 CAT CAF FAB CONECT FAB 1 CAQ CONECT H1 1 CAK CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAG CONECT H11 1 CAE CONECT H12 1 CAD CONECT H13 1 CAF END HET 08J 36 HETSYN 08J Midazolam HETNAM 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][ HETNAM 2 08J 1,4]benzodiazepine FORMUL 08J C18 H13 Cl1 F1 N3 RESIDUE 08K 37 CONECT CLA 1 CAP CONECT CAP 3 CLA CAJ CAH CONECT CAJ 3 CAP CAS H1 CONECT CAS 3 CAJ CAO CAU CONECT CAO 3 CAS CAQ NAL CONECT CAQ 3 CAO CAG CAF CONECT CAG 3 CAQ CAE H2 CONECT CAE 3 CAG CAC H3 CONECT CAC 3 CAE CAD H4 CONECT CAD 3 CAC CAF H5 CONECT CAF 3 CAQ CAD H6 CONECT NAL 2 CAO NAK CONECT NAK 3 NAL C23 CAT CONECT C23 4 NAK H7 H8 H9 CONECT CAT 3 NAK NAV NAN CONECT NAV 3 CAT CAR CAU CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H10 H11 H12 CONECT NAM 2 CAR NAN CONECT NAN 2 CAT NAM CONECT CAU 3 CAS NAV CAI CONECT CAI 3 CAU CAH H13 CONECT CAH 3 CAP CAI H14 CONECT H1 1 CAJ CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAI CONECT H14 1 CAH END HET 08K 37 HETNAM 08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a HETNAM 2 08K ][1,3,4]benzotriazepine FORMUL 08K C17 H14 Cl1 N5 RESIDUE 08L 98 CONECT C6 3 O7 C8 N5 CONECT O7 1 C6 CONECT C8 3 C6 C9 H4 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H8 CONECT C13 4 N12 C14 C16 H9 CONECT C14 3 C13 O15 N28 CONECT O15 1 C14 CONECT C16 4 C13 C17 H10 H11 CONECT C17 4 C16 C52 C48 H12 CONECT C52 4 C17 C51 H47 H48 CONECT C51 4 C52 C50 H45 H46 CONECT C50 4 C51 C49 H43 H44 CONECT C49 4 C50 C48 H41 H42 CONECT C48 4 C17 C49 H39 H40 CONECT N28 3 C14 C27 H21 CONECT C27 4 N28 C25 C29 H20 CONECT C25 3 C27 O26 N24 CONECT O26 1 C25 CONECT C29 4 C27 C30 H22 H23 CONECT C30 3 C29 C47 C43 CONECT C47 3 C30 C46 H38 CONECT C43 3 C30 C44 H34 CONECT C46 3 C47 C45 H37 CONECT C44 3 C43 C45 H35 CONECT C45 3 C46 C44 H36 CONECT C21 3 O22 C23 N20 CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C25 C23 H19 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT N5 3 C6 C3 H3 CONECT C3 4 N5 C2 C18 H2 CONECT C2 3 C3 O4 O1 CONECT O4 1 C2 CONECT C18 4 C3 C19 H13 H14 CONECT C19 4 C18 N20 H15 H16 CONECT N20 3 C21 C19 H17 CONECT O1 2 C2 H1 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H47 1 C52 CONECT H48 1 C52 CONECT H45 1 C51 CONECT H46 1 C51 CONECT H43 1 C50 CONECT H44 1 C50 CONECT H41 1 C49 CONECT H42 1 C49 CONECT H39 1 C48 CONECT H40 1 C48 CONECT H21 1 N28 CONECT H20 1 C27 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H38 1 C47 CONECT H34 1 C43 CONECT H37 1 C46 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H3 1 N5 CONECT H2 1 C3 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 N20 CONECT H1 1 O1 CONECT H4 1 C8 CONECT H6 1 C9 END HET 08L 98 HETNAM 08L (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9, HETNAM 2 08L 15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl HETNAM 3 08L }-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic HETNAM 4 08L acid FORMUL 08L C36 H46 N8 O8 RESIDUE 08M 31 CONECT C21 3 O22 C23 OXT CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C23 H19 H2 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H2 1 N24 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 08M 31 HETNAM 08M N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine FORMUL 08M C10 H14 N4 O3 RESIDUE 08N 53 CONECT C02 3 C14 O01 O03 CONECT C04 4 C05 C15 O03 H1 CONECT C05 3 C04 C06 C14 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C11 O09 CONECT C10 4 O09 H4 H5 H6 CONECT C11 3 C08 C14 O12 CONECT C13 4 O12 H7 H8 H9 CONECT C14 3 C02 C05 C11 CONECT C15 4 C04 C21 N16 H10 CONECT C17 4 N16 H11 H12 H13 CONECT C18 4 C19 N16 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 3 C19 C21 C30 CONECT C21 3 C15 C20 C22 CONECT C22 3 C21 C25 O23 CONECT C24 4 O23 H18 H19 H20 CONECT C25 3 C22 C29 O26 CONECT C27 4 O26 O28 H21 H22 CONECT C29 3 C25 C30 O28 CONECT C30 3 C20 C29 H23 CONECT N16 3 C15 C17 C18 CONECT O01 1 C02 CONECT O03 2 C02 C04 CONECT O09 2 C08 C10 CONECT O12 2 C11 C13 CONECT O23 2 C22 C24 CONECT O26 2 C25 C27 CONECT O28 2 C27 C29 CONECT H1 1 C04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C30 END HET 08N 53 HETSYN 08N (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-t HETSYN 2 08N etrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-ben HETSYN 3 08N zofuran-1(3H)-one HETNAM 08N noscapine FORMUL 08N C22 H23 N O7 RESIDUE 08O 66 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H43 CONECT C3 4 C2 C4 H3 H44 CONECT C4 4 C3 C5 H4 H5 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 3 C12 C14 H22 CONECT C14 3 C13 C15 H24 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 H40 H41 H42 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 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 H24 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 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 CONECT H43 1 C2 CONECT H44 1 C3 END HET 08O 66 HETNAM 08O (Z)-docos-13-enoic acid FORMUL 08O C22 H42 O2 RESIDUE 08P 19 CONECT OAY 2 CAS H1 CONECT CAS 3 OAY OAX CAR CONECT OAX 1 CAS CONECT CAR 3 CAS OAW N CONECT OAW 1 CAR CONECT N 3 CAR CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H2 CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB H3 CONECT H1 1 OAY CONECT H 1 N CONECT HA 1 CA CONECT H2 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 S END HET 08P 19 HETSYN 08P N-oxalyl-D-cysteine HETNAM 08P N-(carboxycarbonyl)-D-cysteine FORMUL 08P C5 H7 N1 O5 S1 RESIDUE 08Q 44 CONECT P 4 OP1 O5' N4 OP3 CONECT OP1 1 P CONECT C8' 4 C7' S H1 H2 CONECT C7' 4 C8' N4 H3 H4 CONECT C5' 4 O5' C4' H5 H6 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT C1' 4 O4' C2' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT N4 3 P C7' H14 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H15 H16 H17 CONECT C6 3 N1 C5 H18 CONECT S 2 C8' H19 CONECT OP3 2 P HOP3 CONECT H1 1 C8' CONECT H2 1 C8' CONECT H3 1 C7' CONECT H4 1 C7' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 N4 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 S CONECT HOP3 1 OP3 END HET 08Q 44 HETNAM 08Q 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy HETNAM 2 08Q midine FORMUL 08Q C12 H20 N3 O7 P1 S1 RESIDUE 08R 57 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C2' C4' H10 CONECT C2' 4 C3' N1' H11 H12 CONECT N1' 3 C2' C5' H13 CONECT C5' 4 N1' C4' H15 H16 CONECT C4' 4 C3' C5' O09 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C13 H22 CONECT C13 4 N12 C21 H24 H25 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C27 CONECT C27 4 O22 H26 H27 H28 CONECT C26 3 C21 C25 H29 CONECT C25 3 C26 C24 H30 CONECT C24 3 C25 C23 H31 CONECT C23 3 C22 C24 H32 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 N1' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 N12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C23 END HET 08R 57 HETNAM 08R 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrroli HETNAM 2 08R din-3-yl]methyl}-4-methylpyridin-2-amine FORMUL 08R C21 H30 N4 O2 RESIDUE 08S 54 CONECT C1 4 C21 H11C H12C H13C CONECT C2 4 C21 H21C H22C H23C CONECT C3 3 C5 C12 H3 CONECT C4 3 C6 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 4 C11 C12 H101 H102 CONECT C11 4 C10 N25 H111 H112 CONECT C12 3 C3 C4 C10 CONECT C13 3 C5 C6 S33 CONECT C14 3 C7 C9 F30 CONECT C15 3 C8 C16 C17 CONECT C16 3 C9 C15 S31 CONECT C17 3 C15 C18 CL CONECT C18 3 C17 C22 S31 CONECT C19 3 C21 N23 S32 CONECT C20 3 N24 N26 S32 CONECT C21 4 C1 C2 C19 H21 CONECT C22 3 C18 N25 O27 CONECT N23 2 C19 N24 CONECT N24 2 C20 N23 CONECT N25 3 C11 C22 H25 CONECT N26 3 C20 S33 H26 CONECT O27 1 C22 CONECT O28 1 S33 CONECT O29 1 S33 CONECT F30 1 C14 CONECT S31 2 C16 C18 CONECT S32 2 C19 C20 CONECT S33 4 C13 N26 O28 O29 CONECT CL 1 C17 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21 1 C21 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H25 1 N25 CONECT H26 1 N26 END HET 08S 54 HETNAM 08S 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIA HETNAM 2 08S ZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CAR HETNAM 3 08S BOXAMIDE FORMUL 08S C22 H20 Cl1 F1 N4 O3 S3 RESIDUE 08T 45 CONECT PA 4 O5' O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT BE 4 F1 F2 O3B F3 CONECT C5' 4 O5' C4' H1 H2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT O1A 2 PA H9 CONECT O1B 1 PB CONECT F1 1 BE CONECT C2 3 N1 N3 H10 CONECT O2A 1 PA CONECT O2B 2 PB H11 CONECT F2 1 BE CONECT N3 2 C2 C4 CONECT O3A 2 PA PB CONECT O3B 2 PB BE CONECT F3 1 BE CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H14 CONECT N9 3 C1' C4 C8 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 O1A CONECT H10 1 C2 CONECT H11 1 O2B CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C8 END HET 08T 45 HETNAM 08T [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl HETNAM 2 08T )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p HETNAM 3 08T hosphoryl]oxy-tris(fluoranyl)beryllium FORMUL 08T C10 H14 Be1 F3 N5 O10 P2 RESIDUE 08U 26 CONECT C1 4 C2 O4 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 O5 H5 H6 CONECT C6 3 C7 O6 N1 CONECT C7 4 C6 BR H8 H9 CONECT O2 2 C2 H10 CONECT O3 2 C3 H11 CONECT O4 2 C1 C4 CONECT O5 2 C5 H12 CONECT O6 1 C6 CONECT N1 3 C1 C6 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT BR 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 O2 CONECT H11 1 O3 CONECT H12 1 O5 CONECT H13 1 N1 END HET 08U 26 HETNAM 08U 2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(o HETNAM 2 08U xidanyl)oxolan-2-yl]ethanamide FORMUL 08U C7 H12 Br1 N1 O5 RESIDUE 08V 51 CONECT C01 4 N02 H1 H2 H3 CONECT C03 4 C04 N02 H4 H5 CONECT C04 4 C03 C05 H6 H7 CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H8 CONECT C07 3 C06 C08 O25 CONECT C08 3 C07 C09 O23 CONECT C09 3 C08 C10 C14 CONECT C10 3 C05 C09 C11 CONECT C11 4 C10 C12 N02 H9 CONECT C12 4 C11 C13 H10 H11 CONECT C13 3 C12 C14 C18 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H13 CONECT C20 4 O19 H14 H15 H16 CONECT C22 4 O21 H17 H18 H19 CONECT C24 4 O23 H20 H21 H22 CONECT C26 4 O25 H23 H24 H25 CONECT N02 3 C01 C03 C11 CONECT O19 2 C17 C20 CONECT O21 2 C16 C22 CONECT O23 2 C08 C24 CONECT O25 2 C07 C26 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C06 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 END HET 08V 51 HETSYN 08V (6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetr HETSYN 2 08V ahydro-4H-dibenzo[de,g]quinoline HETNAM 08V glaucine FORMUL 08V C21 H25 N O4 RESIDUE 08W 43 CONECT O37 1 C36 CONECT C36 3 O37 N38 C33 CONECT N38 3 C36 C40 H1 CONECT C40 4 N38 H2 H3 H4 CONECT C33 3 C36 N32 C34 CONECT N32 2 C33 C30 CONECT C30 3 N32 N29 H5 CONECT C34 3 C33 N29 H6 CONECT N29 3 C30 C34 C6 CONECT C6 3 N29 C7 C5 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C17 C10 CONECT C17 3 C9 O18 N16 CONECT O18 1 C17 CONECT N16 3 C17 N19 C15 CONECT N19 3 N16 S21 H8 CONECT S21 4 N19 O23 C24 O22 CONECT O23 1 S21 CONECT C24 4 S21 H9 H10 H11 CONECT O22 1 S21 CONECT C15 3 N16 O28 N13 CONECT O28 1 C15 CONECT N13 3 C15 C10 H12 CONECT C10 3 C9 N13 C11 CONECT C11 3 C10 C5 H13 CONECT C5 3 C6 C11 C2 CONECT C2 4 C5 F1 F3 F4 CONECT F1 1 C2 CONECT F3 1 C2 CONECT F4 1 C2 CONECT H1 1 N38 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C40 CONECT H5 1 C30 CONECT H6 1 C34 CONECT H7 1 C7 CONECT H8 1 N19 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 N13 CONECT H13 1 C11 END HET 08W 43 HETNAM 08W N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trif HETNAM 2 08W luoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imid HETNAM 3 08W azole-4-carboxamide FORMUL 08W C15 H13 F3 N6 O5 S1 RESIDUE 08X 103 CONECT C26 3 O27 C28 N25 CONECT O27 1 C26 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C04 C08 H107 CONECT C08 3 C07 C09 H108 CONECT C09 4 C08 C10 H109 H209 CONECT C10 4 C09 C11 N32 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N32 3 C30 C10 HN32 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C48 H14 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT C48 4 C14 C49 H148 H248 CONECT C49 4 C48 C50 C54 H49 CONECT C50 4 C49 C51 H150 H250 CONECT C51 4 C50 C52 H151 H251 CONECT C52 4 C51 C53 H152 H252 CONECT C53 4 C52 C54 H153 H253 CONECT C54 4 C49 C53 H154 H254 CONECT C19 3 O20 C18 N21 CONECT O20 1 C19 CONECT C18 4 C19 N17 C36 H18 CONECT N17 3 C15 C18 HN17 CONECT C36 4 C18 C37 H136 H236 CONECT C37 4 C36 C38 H137 H237 CONECT C38 4 C37 N39 H138 H238 CONECT N39 3 C38 C40 HN39 CONECT C40 3 N39 O41 C42 CONECT O41 1 C40 CONECT C42 3 C40 N47 C43 CONECT N47 2 C42 C46 CONECT C46 3 N47 C45 H46 CONECT C45 3 C46 N44 H45 CONECT N44 2 C45 C43 CONECT C43 3 C42 N44 H43 CONECT N25 3 C26 C24 HN25 CONECT C24 4 N25 C33 C23 H24 CONECT C33 3 C24 O34 N35 CONECT O34 1 C33 CONECT C23 4 C24 C22 H123 H223 CONECT C22 4 C23 N21 H122 H222 CONECT N21 3 C19 C22 HN21 CONECT N35 3 C33 H135 H235 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H109 1 C09 CONECT H209 1 C09 CONECT H10 1 C10 CONECT HN32 1 N32 CONECT H107 1 C07 CONECT H108 1 C08 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H148 1 C48 CONECT H248 1 C48 CONECT H49 1 C49 CONECT H150 1 C50 CONECT H250 1 C50 CONECT H151 1 C51 CONECT H251 1 C51 CONECT H152 1 C52 CONECT H252 1 C52 CONECT H153 1 C53 CONECT H253 1 C53 CONECT H154 1 C54 CONECT H254 1 C54 CONECT H18 1 C18 CONECT HN17 1 N17 CONECT H136 1 C36 CONECT H236 1 C36 CONECT H137 1 C37 CONECT H237 1 C37 CONECT H138 1 C38 CONECT H238 1 C38 CONECT HN39 1 N39 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H43 1 C43 CONECT HN25 1 N25 CONECT H24 1 C24 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H122 1 C22 CONECT H222 1 C22 CONECT HN21 1 N21 CONECT H135 1 N35 CONECT H235 1 N35 END HET 08X 103 HETNAM 08X (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pen HETNAM 2 08X taoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcar HETNAM 3 08X bonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16 HETNAM 4 08X -ene-13-carboxamide FORMUL 08X C38 H49 N9 O7 RESIDUE 08Y 83 CONECT O5 1 C15 CONECT C15 3 O5 C16 N3 CONECT C16 4 C15 C18 C22 H1 CONECT C18 4 C16 N4 H2 H3 CONECT N4 3 C18 C27 C17 CONECT C27 4 N4 H5 H6 H7 CONECT C22 3 C16 C21 H8 CONECT C21 3 C22 C24 C17 CONECT C24 3 C21 C30 C26 CONECT C30 3 C24 C32 H9 CONECT C32 3 C30 C31 H10 CONECT C31 3 C32 C28 H11 CONECT C28 3 C31 C26 N5 CONECT C26 3 C24 C28 C25 CONECT C25 3 C26 C23 C29 CONECT C23 4 C25 C17 H12 H13 CONECT C17 4 N4 C21 C23 H14 CONECT C29 3 C25 N5 BR CONECT N5 3 C28 C29 H15 CONECT BR 1 C29 CONECT N3 3 C15 C5 H16 CONECT C5 4 N3 O1 C11 C8 CONECT O1 2 C5 C2 CONECT C11 4 C5 C14 C13 H17 CONECT C14 4 C11 H18 H19 H20 CONECT C13 4 C11 H21 H22 H23 CONECT C8 3 C5 O3 N1 CONECT O3 1 C8 CONECT N1 3 C8 C3 C2 CONECT C3 4 N1 C10 C9 H24 CONECT C10 4 C3 C12 H25 H26 CONECT C12 4 C10 C20 C19 H27 CONECT C20 4 C12 H28 H29 H30 CONECT C19 4 C12 H31 H32 H33 CONECT C9 3 C3 O4 N2 CONECT O4 1 C9 CONECT N2 3 C9 C6 C1 CONECT C6 4 N2 C7 H34 H35 CONECT C7 4 C6 C4 H36 H37 CONECT C4 4 C7 C1 H38 H39 CONECT C1 4 N2 C4 C2 H40 CONECT C2 4 O1 N1 C1 O2 CONECT O2 2 C2 H41 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C22 CONECT H9 1 C30 CONECT H10 1 C32 CONECT H11 1 C31 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C17 CONECT H15 1 N5 CONECT H16 1 N3 CONECT H17 1 C11 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C3 CONECT H25 1 C10 CONECT H26 1 C10 CONECT H27 1 C12 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H38 1 C4 CONECT H39 1 C4 CONECT H40 1 C1 CONECT H41 1 O2 END HET 08Y 83 HETSYN 08Y bromocriptine HETNAM 08Y bromoergocryptine FORMUL 08Y C32 H40 Br1 N5 O5 RESIDUE 08Z 37 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 HN24 HN2A CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 08Z 37 HETNAM 08Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 08Z mino}benzamide FORMUL 08Z C16 H13 N5 O2 S1 RESIDUE 090 42 CONECT OAU 1 CAO CONECT CAO 3 OAU CAP NAN CONECT CAP 3 CAO CAQ CAV CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAX CONECT CAX 3 NAR CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAP CAW HAV CONECT NAN 3 CAO CAM HAN CONECT CAM 3 NAN NAL NAG CONECT NAL 2 CAM CAK CONECT CAK 3 NAL CAJ CAE CONECT CAJ 3 CAK OAT CAI CONECT OAT 2 CAJ CAZ CONECT CAZ 4 OAT HAZ1 HAZ2 HAZ3 CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE NAG NAA CONECT NAG 3 CAM CAF CAH CONECT CAH 3 NAG CAB HAH CONECT CAB 3 CAH NAA HAB CONECT NAA 3 CAF CAB HAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAJ CAC OAS CONECT OAS 2 CAI CAY CONECT CAY 4 OAS HAY1 HAY2 HAY3 CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAA 1 NAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET 090 42 HETSYN 090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5- HETSYN 2 090 YL)NICOTINAMIDE; PIK-90 HETNAM 090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5 HETNAM 2 090 -YL)NICOTINAMIDE FORMUL 090 C18 H16 N5 O3 RESIDUE 091 26 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N1 O1 CONECT C4 4 C1 C8 H1 H2 CONECT C5 4 C1 N2 H3 H4 CONECT C6 3 C2 N1 C9 CONECT C7 3 C2 C10 H5 CONECT N1 3 C3 C6 H6 CONECT O1 1 C3 CONECT C8 4 C4 N2 H7 H8 CONECT N2 3 C5 C8 H9 CONECT C9 3 C6 C11 H11 CONECT C10 3 C7 C11 H12 CONECT C11 3 C9 C10 H13 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 N2 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 END HET 091 26 HETNAM 091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one FORMUL 091 C11 H12 N2 O1 RESIDUE 092 32 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H5 H6 CONECT C13 4 C2 N10 H7 H8 CONECT C7 4 C9 C4 N10 H9 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 O11 H10 H11 H12 CONECT N16 3 C17 C14 H13 CONECT N10 3 C13 C7 H14 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C7 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 N16 CONECT H14 1 N10 END HET 092 32 HETNAM 092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 092 olidine]-5'-carboxylate FORMUL 092 C13 H14 N2 O3 RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN CAV HAU CONECT CAV 4 NAU CAW HAV1 HAV2 CONECT CAW 4 CAV OAX HAW1 HAW2 CONECT OAX 2 CAW HAX CONECT CAF 3 SAN CAB CAG CONECT CAB 3 CAF CL CAC CONECT CL 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ HAE1 HAE2 HAE3 CONECT NAK 3 CAJ CAQ HAK CONECT SAP 2 CAI CAQ CONECT CAQ 3 NAK SAP NAR CONECT NAR 2 CAQ CAS CONECT CAS 3 NAR OAL CAT CONECT OAL 1 CAS CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX 1 OAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAK 1 NAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S HETSYN 2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET HETSYN 3 093 AMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA HETNAM 2 093 ZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 Cl1 N3 O4 S2 RESIDUE 094 52 CONECT F1 1 C1 CONECT C1 3 F1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C23 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 N3 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C11 CONECT N1 3 C8 C9 C12 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C8 C10 N3 CONECT N3 2 C5 C11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL2 CONECT CL2 1 C17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 N4 H201 H202 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 4 C18 C21 H221 H222 CONECT C23 3 C4 F2 C24 CONECT F2 1 C23 CONECT C24 3 C1 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL] HETNAM 2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3 HETNAM 3 094 ,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 Cl2 F2 N4 O1 S1 RESIDUE 095 43 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C19 4 C20 C18 H5 H6 CONECT C23 4 C22 C18 H7 H8 CONECT C4 4 C7 C2 H9 H10 CONECT C13 4 C2 N10 H11 H12 CONECT C20 4 C19 O21 H13 H14 CONECT C22 4 C23 O21 H15 H16 CONECT C7 4 C9 C4 N10 H17 CONECT C18 4 C19 C23 O11 H18 CONECT C2 4 C1 C14 C4 C13 CONECT N16 3 C17 C14 H19 CONECT N10 3 C13 C7 H20 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O21 2 C20 C22 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C7 CONECT H18 1 C18 CONECT H19 1 N16 CONECT H20 1 N10 END HET 095 43 HETNAM 095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospir HETNAM 2 095 o[indole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 095 C17 H20 N2 O4 RESIDUE 096 61 CONECT S 2 C5 C6 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C5 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C23 CONECT N2 2 C11 C12 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT N3 3 C16 C17 C21 CONECT O3 2 C23 HO3 CONECT C4 3 C3 C5 C13 CONECT N4 3 C18 C19 C20 CONECT C5 4 S N1 C4 H5 CONECT C6 4 S C7 H6 H6A CONECT C7 3 N1 O2 C6 CONECT C8 3 N1 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 H11 CONECT C12 3 N2 C8 H12 CONECT C13 3 C4 C14 C22 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N3 C15 H16 H16A CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 N4 C17 H18 H18A CONECT C19 4 N4 H19 H19A H19B CONECT C20 4 N4 C21 H20 H20A CONECT C21 4 N3 C20 H21 H21A CONECT C22 3 C13 C23 H22 CONECT C23 3 C2 O3 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 END HET 096 61 HETNAM 096 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-y HETNAM 2 096 l)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one FORMUL 096 C23 H30 N4 O3 S1 RESIDUE 097 52 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 N3 HO3 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 H111 H112 H113 CONECT N3 3 O3 C12 HN3 CONECT C12 3 N3 O4 C13 CONECT O4 1 C12 CONECT C13 4 C12 O5 C14 H28 CONECT O5 2 C13 HO5 CONECT C14 4 C4 C13 C15 H29 CONECT C15 4 C14 C1 H151 H152 CONECT C1 4 C2 C15 C3 H1 CONECT C3 4 C1 H31 H32 H33 CONECT O1 1 C4 CONECT C7 4 C6 H71 H72 H73 CONECT N2 3 C10 C11 HN2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT H28 1 C13 CONECT H29 1 C14 END HET 097 52 HETSYN 097 MARIMASTAT HETNAM 097 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)prop HETNAM 2 097 yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 097 C15 H29 N3 O5 RESIDUE 098 61 CONECT C5 4 C3 N6 C11 H5 CONECT C7 4 C8 N6 H7 H7A CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C9 H10 H10A CONECT C13 3 C12 C14 C19 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 O18 C19 CONECT C20 3 C11 O21 N22 CONECT C24 4 C26 C23 O25 H24 CONECT C26 4 C24 C27 H26 H26A CONECT C28 3 C27 C29 H28 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 C5 N2 O4 CONECT O4 1 C3 CONECT N6 3 C5 C7 HN6 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C5 C20 C12 H11 CONECT C12 4 C13 C11 H12 H12A CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT O18 2 C17 HO18 CONECT C19 3 C13 C17 H19 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 C24 N22 C32 H23 CONECT O25 2 C24 HO25 CONECT C27 3 C26 C28 C32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C27 C31 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 098 61 HETNAM 098 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxy HETNAM 2 098 benzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1- HETNAM 3 098 yl]-L-aspartamide FORMUL 098 C24 H29 N3 O5 RESIDUE 099 49 CONECT C4 3 C1 C14 H4 CONECT C5 3 C15 C2 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C13 C3 H7 CONECT C8 3 C13 C12 H8 CONECT C10 4 C20 C12 H10 H10A CONECT C13 3 C7 C8 O23 CONECT C15 3 C5 C14 C19 CONECT C17 3 C20 N22 O27 CONECT C20 4 C10 C17 C11 H20 CONECT C1 3 C4 C2 H1 CONECT C2 3 C5 C1 H2 CONECT C3 3 C6 C7 H3 CONECT C9 4 C14 C18 H9 H9A CONECT C11 4 C20 C16 H11 H11A CONECT C12 3 C6 C8 C10 CONECT C14 3 C4 C15 C9 CONECT C16 3 C11 N21 O26 CONECT C18 4 C9 C19 O24 H18 CONECT C19 4 C15 C18 N22 H19 CONECT N21 3 C16 O25 HN21 CONECT N22 3 C17 C19 HN22 CONECT O23 2 C13 HO23 CONECT O24 2 C18 HO24 CONECT O25 2 N21 HO25 CONECT O26 1 C16 CONECT O27 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN22 1 N22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 END HET 099 49 HETNAM 099 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-h HETNAM 2 099 ydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide FORMUL 099 C20 H22 N2 O5 RESIDUE 09A 42 CONECT C22 3 C21 C23 H1 CONECT C5 3 C8 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C23 3 C22 C24 H4 CONECT C8 3 C5 C6 H5 CONECT C3 3 C5 C1 H6 CONECT C20 3 C21 C19 H7 CONECT C24 3 C23 C19 H8 CONECT C6 3 C8 C17 H9 CONECT C1 3 C3 C17 C2 CONECT C19 3 C20 C24 C18 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H10 H11 CONECT C13 4 C2 N10 H12 H13 CONECT C7 4 C9 C4 N10 H14 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H15 H16 CONECT N16 3 C17 C14 H17 CONECT N10 3 C13 C7 H18 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C22 CONECT H2 1 C5 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C20 CONECT H8 1 C24 CONECT H9 1 C6 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C7 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 N16 CONECT H18 1 N10 END HET 09A 42 HETNAM 09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 09A olidine]-5'-carboxylate FORMUL 09A C19 H18 N2 O3 RESIDUE 09B 43 CONECT C4 2 C1 N7 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 C15 H2 CONECT C2 3 C5 C1 H3 CONECT C3 3 C6 C1 H4 CONECT C12 3 C13 C11 H5 CONECT C5 3 C2 C8 H6 CONECT C6 3 C3 C8 H7 CONECT C15 3 C14 C10 H8 CONECT C1 3 C4 C2 C3 CONECT C11 3 C12 C10 C16 CONECT C8 3 C5 C6 C9 CONECT C10 3 C15 C11 N17 CONECT C18 3 C16 N17 O23 CONECT C24 3 C22 O25 O26 CONECT C21 4 C22 C16 H9 H10 CONECT C20 4 C16 N19 H11 H12 CONECT C22 4 C24 C21 N19 H13 CONECT C16 4 C11 C18 C21 C20 CONECT C9 4 C8 O26 H14 H15 CONECT N7 1 C4 CONECT N17 3 C10 C18 H16 CONECT N19 3 C20 C22 H17 CONECT O23 1 C18 CONECT O25 1 C24 CONECT O26 2 C24 C9 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C12 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C15 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N17 CONECT H17 1 N19 END HET 09B 43 HETNAM 09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3, HETNAM 2 09B 3'-pyrrolidine]-5'-carboxylate FORMUL 09B C20 H17 N3 O3 RESIDUE 09C 43 CONECT C1 3 O1 C2 N2 CONECT N1 3 C2 C12 H12 CONECT O1 1 C1 CONECT C2 4 C1 N1 C16 HA CONECT N2 3 C1 C11 H13 CONECT N3 3 C7 C17 H14 CONECT N4 3 C8 C18 H15 CONECT BR1 1 C13 CONECT BR2 1 C14 CONECT C3 3 C5 C13 HAD CONECT C4 3 C6 C14 HAE CONECT C5 3 C3 C19 HAF CONECT C6 3 C4 C20 HAG CONECT C7 3 N3 C15 HAH CONECT C8 3 N4 C16 HAI CONECT C9 3 C13 C17 HAJ CONECT C10 3 C14 C18 HAK CONECT C11 4 N2 C12 H1AL H2AL CONECT C12 4 N1 C11 C15 H16 CONECT C13 3 BR1 C3 C9 CONECT C14 3 BR2 C4 C10 CONECT C15 3 C7 C12 C19 CONECT C16 3 C2 C8 C20 CONECT C17 3 N3 C9 C19 CONECT C18 3 N4 C10 C20 CONECT C19 3 C5 C15 C17 CONECT C20 3 C6 C16 C18 CONECT HA 1 C2 CONECT HAD 1 C3 CONECT HAE 1 C4 CONECT HAF 1 C5 CONECT HAG 1 C6 CONECT HAH 1 C7 CONECT HAI 1 C8 CONECT HAJ 1 C9 CONECT HAK 1 C10 CONECT H1AL 1 C11 CONECT H2AL 1 C11 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N3 CONECT H15 1 N4 CONECT H16 1 C12 END HET 09C 43 HETSYN 09C cis-3,4-dihydrohamacanthin B HETNAM 09C (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one FORMUL 09C C20 H16 Br2 N4 O1 RESIDUE 09D 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C12 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C3 C10 C21 CONECT C9 3 C7 C11 C19 CONECT C10 3 C4 C8 N22 CONECT C11 3 C5 C9 S27 CONECT C12 3 C6 C7 BR2 CONECT C13 3 C21 N22 O24 CONECT C14 3 C20 O25 O26 CONECT C15 4 C18 C19 H8 H9 CONECT C16 4 C20 C21 H10 H11 CONECT C17 4 C21 N23 H12 H13 CONECT C18 4 C15 S27 H14 H15 CONECT C19 4 C9 C15 O26 H16 CONECT C20 4 C14 C16 N23 H17 CONECT C21 4 C8 C13 C16 C17 CONECT N22 3 C10 C13 H18 CONECT N23 3 C17 C20 H19 CONECT O24 1 C13 CONECT O25 1 C14 CONECT O26 2 C14 C19 CONECT S27 2 C11 C18 CONECT BR2 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 N23 CONECT H7 1 C7 END HET 09D 47 HETNAM 09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2 HETNAM 2 09D -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo HETNAM 3 09D xylate FORMUL 09D C21 H19 Br1 N2 O3 S1 RESIDUE 09E 49 CONECT C1 3 C2 C3 C12 CONECT C2 4 C1 C4 C10 C11 CONECT C3 3 C1 C5 H1 CONECT C4 4 C2 C7 H2 H3 CONECT C5 3 C3 C8 H4 CONECT C6 3 C8 C12 H5 CONECT C7 4 C4 C9 N1 H6 CONECT C8 3 C5 C6 H7 CONECT C9 3 C7 O1 O3 CONECT N1 3 C7 C10 H8 CONECT O1 1 C9 CONECT C10 4 C2 N1 H10 H11 CONECT C11 3 C2 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 H12 CONECT C12 3 C1 C6 N2 CONECT C13 4 C14 O3 C17 H13 CONECT C14 4 C13 C15 H14 H15 CONECT O3 2 C9 C13 CONECT C15 4 C14 S1 H16 H17 CONECT S1 4 C15 C16 O4 O5 CONECT C16 3 S1 C17 C21 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 BR1 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 H20 CONECT BR1 1 C19 CONECT O4 1 S1 CONECT O5 1 S1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 END HET 09E 49 HETNAM 09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-y HETNAM 2 09E l (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidi HETNAM 3 09E ne]-5'-carboxylate FORMUL 09E C21 H19 Br1 N2 O5 S1 RESIDUE 09F 46 CONECT C24 2 C18 N25 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C21 4 C20 C22 H5 H6 CONECT C20 4 C21 C19 H7 H8 CONECT C22 4 C21 C23 H9 H10 CONECT C19 4 C20 C18 H11 H12 CONECT C23 4 C22 C18 H13 H14 CONECT C4 4 C7 C2 H15 H16 CONECT C13 4 C2 N10 H17 H18 CONECT C7 4 C9 C4 N10 H19 CONECT C18 4 C24 C19 C23 O11 CONECT C2 4 C1 C14 C4 C13 CONECT N25 1 C24 CONECT N16 3 C17 C14 H20 CONECT N10 3 C13 C7 H21 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C7 CONECT H20 1 N16 CONECT H21 1 N10 END HET 09F 46 HETNAM 09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indol HETNAM 2 09F e-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09F C19 H21 N3 O3 RESIDUE 09G 43 CONECT C25 2 C22 N26 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C23 3 C24 C22 H3 CONECT C3 3 C5 C1 H4 CONECT C24 3 C23 C19 H5 CONECT C6 3 C8 C17 H6 CONECT C20 3 C19 C21 H7 CONECT C22 3 C25 C23 C21 CONECT C1 3 C3 C17 C2 CONECT C19 3 C24 C20 C18 CONECT C17 3 C6 C1 N16 CONECT C21 3 C20 C22 BR2 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H8 H9 CONECT C13 4 C2 N10 H10 H11 CONECT C7 4 C9 C4 N10 H12 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H13 H14 CONECT N26 1 C25 CONECT N16 3 C17 C14 H15 CONECT N10 3 C13 C7 H16 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT BR2 1 C21 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C23 CONECT H4 1 C3 CONECT H5 1 C24 CONECT H6 1 C6 CONECT H7 1 C20 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C7 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 N16 CONECT H16 1 N10 END HET 09G 43 HETNAM 09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[i HETNAM 2 09G ndole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09G C20 H16 Br1 N3 O3 RESIDUE 09H 51 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 C29 CONECT C26 3 C21 C25 H19 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H20 H21 CONECT C29 4 C25 C28 H22 H23 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 END HET 09H 51 HETNAM 09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl) HETNAM 2 09H phenyl]-1,3-thiazole-4-carboxamide FORMUL 09H C22 H22 N4 O2 S1 RESIDUE 09I 52 CONECT C5 3 C6 C4 F1 CONECT C8 3 C9 C7 O1 CONECT C3 3 C4 C2 H1 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 C2 O1 CONECT C17 4 C18 C16 H2 H3 CONECT C14 4 N3 C15 H4 H5 CONECT C9 3 C8 C12 N1 CONECT C20 3 N5 N7 N6 CONECT C19 4 C18 N3 H6 H7 CONECT C4 3 C5 C3 H8 CONECT C13 3 C10 O2 N5 CONECT C7 3 C8 C6 H9 CONECT C18 4 C17 C19 H10 H11 CONECT C2 3 C3 C1 H12 CONECT F1 1 C5 CONECT O1 2 C8 C1 CONECT C12 3 C9 N3 N2 CONECT N3 3 C14 C19 C12 CONECT C16 4 C17 C15 H13 H14 CONECT C15 4 C14 C16 H15 H16 CONECT N2 2 C12 C11 CONECT C11 3 N2 N4 C10 CONECT N4 3 C11 H17 H18 CONECT C10 3 C13 C11 N1 CONECT N1 2 C9 C10 CONECT O2 1 C13 CONECT N5 3 C20 C13 H19 CONECT N7 2 C20 H20 CONECT N6 3 C20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C4 CONECT H9 1 C7 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C2 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 N4 CONECT H18 1 N4 CONECT H19 1 N5 CONECT H20 1 N7 CONECT H21 1 N6 CONECT H22 1 N6 END HET 09I 52 HETNAM 09I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl HETNAM 2 09I -1-benzofuran-2-yl)pyrazine-2-carboxamide FORMUL 09I C20 H22 F1 N7 O2 RESIDUE 09J 54 CONECT C23 4 C24 C22 H1 H2 CONECT C24 4 C23 C22 H3 H4 CONECT C22 4 C23 C24 N5 H5 CONECT N5 3 C22 C21 H6 CONECT C21 3 N5 O2 C11 CONECT O2 1 C21 CONECT C11 3 C21 C10 C12 CONECT C10 3 C11 C9 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C20 C9 CONECT C20 4 C14 H10 H11 H12 CONECT C9 3 C10 C14 C4 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C1 H13 CONECT C3 3 C4 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C7 N3 CONECT C7 4 N4 C8 H14 H15 CONECT C8 4 C7 H16 H17 H18 CONECT N3 3 N4 C1 C2 CONECT C1 3 C5 N3 N1 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N3 N2 C6 CONECT C6 3 C2 C15 C19 CONECT C15 3 C6 CL1 C16 CONECT CL1 1 C15 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C18 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C6 C18 F1 CONECT F1 1 C19 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C22 CONECT H6 1 N5 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 END HET 09J 54 HETNAM 09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydr HETNAM 2 09J o[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4- HETNAM 3 09J methylbenzamide FORMUL 09J C24 H21 Cl1 F1 N5 O2 RESIDUE 09K 37 CONECT C1 4 F1 O1 F2 F3 CONECT F1 1 C1 CONECT N1 3 C9 C10 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT F2 1 C1 CONECT N2 3 N3 C10 HN2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT F3 1 C1 CONECT N3 2 N2 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 3 N1 O2 C8 CONECT C10 3 N1 N2 C12 CONECT C11 3 N3 C12 C13 CONECT C12 3 C10 C11 H12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 END HET 09K 37 HETNAM 09K N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethox HETNAM 2 09K y)phenyl]acetamide FORMUL 09K C15 H14 F3 N3 O2 RESIDUE 09L 55 CONECT CAJ 4 CAK CAI H1 H2 CONECT CAK 4 CAJ CAI H3 H4 CONECT CAI 4 CAJ CAK CAL H5 CONECT CAL 3 CAI OAB NAE CONECT OAB 1 CAL CONECT NAE 3 CAL CAM CAN CONECT CAM 4 NAE CAO H6 H7 CONECT CAO 4 CAM NAF H8 H9 CONECT CAN 4 NAE CAP H10 H11 CONECT CAP 4 CAN NAF H12 H13 CONECT NAF 3 CAO CAP CAQ CONECT CAQ 3 NAF OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAS CAU CONECT CAS 3 CAR CAT H14 CONECT CAU 3 CAR FAA CAX CONECT FAA 1 CAU CONECT CAX 3 CAU CAW H15 CONECT CAW 3 CAX CAT H16 CONECT CAT 3 CAS CAW CAV CONECT CAV 4 CAT CAY H17 H18 CONECT CAY 3 CAV CAZ NAG CONECT CAZ 3 CAY CBB CBA CONECT CBB 3 CAZ CBE H19 CONECT CBE 3 CBB CBF H20 CONECT CBF 3 CBE CBD H21 CONECT CBD 3 CBF CBA H22 CONECT CBA 3 CAZ CBD CBC CONECT CBC 3 CBA OAD NAH CONECT OAD 1 CBC CONECT NAH 3 CBC NAG H23 CONECT NAG 2 CAY NAH CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAS CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 CBB CONECT H20 1 CBE CONECT H21 1 CBF CONECT H22 1 CBD CONECT H23 1 NAH END HET 09L 55 HETSYN 09L Olaparib HETNAM 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}- HETNAM 2 09L 4-fluorobenzyl)phthalazin-1(2H)-one FORMUL 09L C24 H23 F1 N4 O3 RESIDUE 09M 46 CONECT N3 3 C7 C10 O5 CONECT C4 3 C2 C15 C5 CONECT N2 3 C6 C5 H1 CONECT C7 3 N3 C6 O4 CONECT C6 3 N2 C7 C8 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H2 CONECT C8 3 C6 C9 H3 CONECT C16 3 N1 C17 C15 CONECT O7 2 P H4 CONECT P 4 O7 O1 O2 O3 CONECT O1 2 P H5 CONECT O2 1 P CONECT O3 2 P C1 CONECT C1 4 O3 C2 H6 H7 CONECT C2 3 C4 C1 C3 CONECT C3 3 C2 N1 H8 CONECT N1 2 C16 C3 CONECT C17 4 C16 H9 H10 H11 CONECT C15 3 C4 C16 O6 CONECT O6 2 C15 H12 CONECT C5 4 C4 N2 H13 H14 CONECT C14 3 C9 C13 H15 CONECT C12 3 C13 C11 H16 CONECT C11 3 C12 C10 H17 CONECT C10 3 N3 C9 C11 CONECT O5 2 N3 H18 CONECT O4 1 C7 CONECT H1 1 N2 CONECT H2 1 C13 CONECT H3 1 C8 CONECT H4 1 O7 CONECT H5 1 O1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 O6 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O5 END HET 09M 46 HETNAM 09M (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-y HETNAM 2 09M l)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen HETNAM 3 09M phosphate FORMUL 09M C17 H18 N3 O7 P1 RESIDUE 09N 137 CONECT CAR 4 CAQ H1 H2 H3 CONECT CAQ 4 CAR CAP H4 H5 CONECT CAP 4 CAQ CAO H6 H7 CONECT CAO 4 CAP CAN H8 H9 CONECT CAN 4 CAO CAM H10 H11 CONECT CAM 4 CAN CAL H12 H13 CONECT CAL 4 CAM CAK H14 H15 CONECT CAK 4 CAL CAJ H16 H17 CONECT CAJ 4 CAK CAI H18 H19 CONECT CAI 4 CAJ CAH H20 H21 CONECT CAH 4 CAI CAG H22 H23 CONECT CAG 4 CAH CAF H24 H25 CONECT CAF 4 CAG CAE H26 H27 CONECT CAE 4 CAF CAD H28 H29 CONECT CAD 4 CAE OAX CAC H30 CONECT OAX 2 CAD H31 CONECT CAC 4 CAD OAV CAB H32 CONECT OAV 2 CAC H33 CONECT CAB 4 CAC CAA NAS H34 CONECT CAA 4 CAB O1 H35 H36 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H37 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H38 CONECT C6 4 C5 O6 H39 H40 CONECT O6 2 C6 H41 CONECT C4 4 C5 O4 C3 H42 CONECT O4 2 C4 H43 CONECT C3 4 C4 O3 C2 H44 CONECT O3 2 C3 H45 CONECT C2 4 C1 C3 O2 H46 CONECT O2 2 C2 H47 CONECT NAS 3 CAB CAT H48 CONECT CAT 3 NAS OAW CAU CONECT OAW 1 CAT CONECT CAU 4 CAT CAY H49 H50 CONECT CAY 4 CAU CAZ H51 H52 CONECT CAZ 4 CAY CBA H53 H54 CONECT CBA 4 CAZ CBB H55 H56 CONECT CBB 4 CBA CBC H57 H58 CONECT CBC 4 CBB CBD H59 H60 CONECT CBD 4 CBC CBE H61 H62 CONECT CBE 4 CBD CBF H63 H64 CONECT CBF 4 CBE CBG H65 H66 CONECT CBG 3 CBF CBJ H67 CONECT CBJ 3 CBG CBH H68 CONECT CBH 4 CBJ CBI H69 H70 CONECT CBI 3 CBH CBP H71 CONECT CBP 3 CBI CBK H72 CONECT CBK 4 CBP CBL H73 H74 CONECT CBL 4 CBK CBM H75 H76 CONECT CBM 4 CBL CBN H77 H78 CONECT CBN 4 CBM CBO H79 H80 CONECT CBO 4 CBN H81 H82 H83 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 CAG CONECT H25 1 CAG CONECT H26 1 CAF CONECT H27 1 CAF CONECT H28 1 CAE CONECT H29 1 CAE CONECT H30 1 CAD CONECT H31 1 OAX CONECT H32 1 CAC CONECT H33 1 OAV CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 C1 CONECT H38 1 C5 CONECT H39 1 C6 CONECT H40 1 C6 CONECT H41 1 O6 CONECT H42 1 C4 CONECT H43 1 O4 CONECT H44 1 C3 CONECT H45 1 O3 CONECT H46 1 C2 CONECT H47 1 O2 CONECT H48 1 NAS CONECT H49 1 CAU CONECT H50 1 CAU CONECT H51 1 CAY CONECT H52 1 CAY CONECT H53 1 CAZ CONECT H54 1 CAZ CONECT H55 1 CBA CONECT H56 1 CBA CONECT H57 1 CBB CONECT H58 1 CBB CONECT H59 1 CBC CONECT H60 1 CBC CONECT H61 1 CBD CONECT H62 1 CBD CONECT H63 1 CBE CONECT H64 1 CBE CONECT H65 1 CBF CONECT H66 1 CBF CONECT H67 1 CBG CONECT H68 1 CBJ CONECT H69 1 CBH CONECT H70 1 CBH CONECT H71 1 CBI CONECT H72 1 CBP CONECT H73 1 CBK CONECT H74 1 CBK CONECT H75 1 CBL CONECT H76 1 CBL CONECT H77 1 CBM CONECT H78 1 CBM CONECT H79 1 CBN CONECT H80 1 CBN CONECT H81 1 CBO CONECT H82 1 CBO CONECT H83 1 CBO END HET 09N 137 HETSYN 09N C20:2-alpha-galactosylceramide HETNAM 09N (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy) HETNAM 2 09N -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL 09N C44 H83 N1 O9 RESIDUE 09O 28 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 H13 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H14 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H15 CONECT C10 3 C6 C9 H16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C9 CONECT H16 1 C10 END HET 09O 28 HETNAM 09O 1-(pyridin-3-yl)-1,4-diazepane FORMUL 09O C10 H15 N3 RESIDUE 09P 35 CONECT C1 4 N1 C5 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 N2 H9 H10 CONECT N2 3 C4 C5 C9 CONECT C5 4 C1 N2 H11 H12 CONECT C6 3 C7 N3 H13 CONECT C7 3 C6 C8 O1 CONECT C8 3 C7 C9 H14 CONECT C9 3 N2 C8 C10 CONECT C10 3 C9 N3 H15 CONECT N3 2 C6 C10 CONECT O1 2 C7 C11 CONECT C11 4 O1 C12 H16 H17 CONECT C12 4 C11 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 END HET 09P 35 HETNAM 09P 1-(5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09P C12 H19 N3 O1 RESIDUE 09Q 38 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C11 N3 H6 CONECT C8 3 C9 N3 H7 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 C11 H8 CONECT C11 3 C7 C10 N1 CONECT C12 4 C13 N1 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 C13 N2 H13 H14 CONECT C15 4 C16 N2 H15 H16 CONECT C16 4 C15 N1 H17 H18 CONECT N1 3 C11 C12 C16 CONECT N2 3 C14 C15 H19 CONECT N3 2 C7 C8 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 N2 END HET 09Q 38 HETNAM 09Q 1-(5-phenylpyridin-3-yl)-1,4-diazepane FORMUL 09Q C16 H19 N3 RESIDUE 09R 28 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 N1 BR1 CONECT N1 2 C1 C5 CONECT BR1 1 C5 CONECT N2 3 C2 C6 C10 CONECT C6 4 N2 C7 H4 H5 CONECT C7 4 C6 N3 H6 H7 CONECT N3 3 C7 C8 H8 CONECT C8 4 N3 C9 H9 H121 CONECT C9 4 C8 C10 H10 H14 CONECT C10 4 N2 C9 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N3 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H9 1 C8 CONECT H121 1 C8 CONECT H10 1 C9 CONECT H14 1 C9 END HET 09R 28 HETNAM 09R 1-(6-bromopyridin-3-yl)-1,4-diazepane FORMUL 09R C10 H14 Br1 N3 RESIDUE 09S 35 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 BR1 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H13 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H14 CONECT C10 3 C6 C9 O1 CONECT BR1 1 C6 CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 END HET 09S 35 HETNAM 09S 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09S C12 H18 Br1 N3 O1 RESIDUE 09T 34 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 CL8 C2 CONECT N12 2 C13 C11 CONECT C13 3 N12 C20 C14 CONECT C15 3 C17 C16 C14 CONECT C17 3 C15 C19 C18 CONECT C20 3 C13 N10 C19 CONECT CL8 1 C7 CONECT C2 3 C7 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C4 C2 H3 CONECT C9 4 C5 N10 H4 H5 CONECT N10 3 C20 C9 C11 CONECT C11 3 N12 N10 H6 CONECT C19 3 C17 C20 H7 CONECT C18 4 C17 H8 H9 H10 CONECT C16 4 C15 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C14 END HET 09T 34 HETNAM 09T 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole FORMUL 09T C16 H14 Cl2 N2 RESIDUE 09U 16 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 C3 C4 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C2 C3 H6 H7 CONECT C5 4 O1 H8 H9 H10 CONECT O1 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 END HET 09U 16 HETNAM 09U (methoxymethyl)cyclopropane FORMUL 09U C5 H10 O1 RESIDUE 09V 13 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C2 C3 H7 H8 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 END HET 09V 13 HETNAM 09V cyclopropylmethanol FORMUL 09V C4 H8 O1 RESIDUE 09W 46 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S21 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C22 CONECT C07 3 C06 C08 S21 CONECT C08 4 C07 N09 H081 H082 CONECT C10 3 C12 N09 O11 CONECT C12 3 C10 C13 C20 CONECT C13 3 C12 C17 O14 CONECT C15 4 C16 O14 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C12 C19 H201 CONECT C22 3 C06 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 H261 CONECT C27 3 C22 C26 H271 CONECT N01 3 C02 H011 H012 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT O11 1 C10 CONECT O14 2 C13 C15 CONECT S21 2 C04 C07 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H011 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H012 1 N01 END HET 09W 46 HETNAM 09W ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2 HETNAM 2 09W ,3-dihydro-1-benzofuran-7-carboxamide FORMUL 09W C21 H19 N3 O2 S RESIDUE 09X 26 CONECT C2 4 C3 C1 O2 H1 CONECT C3 4 C2 C4 O3 H2 CONECT C4 4 C3 C5 O4 H3 CONECT C5 4 C4 O5 H4 H5 CONECT CAH 4 CAG BR H7 H8 CONECT CAG 3 CAH OAK NAF CONECT OAK 1 CAG CONECT NAF 3 CAG C1 H9 CONECT C1 4 C2 NAF O4 H10 CONECT O4 2 C4 C1 CONECT O5 2 C5 H11 CONECT O3 2 C3 H12 CONECT O2 2 C2 H13 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT BR 1 CAH CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 NAF CONECT H10 1 C1 CONECT H11 1 O5 CONECT H12 1 O3 CONECT H13 1 O2 END HET 09X 26 HETNAM 09X 2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(o HETNAM 2 09X xidanyl)oxolan-2-yl]ethanamide FORMUL 09X C7 H12 Br1 N1 O5 RESIDUE 09Y 48 CONECT C14 3 C12 N16 O15 CONECT C19 3 C20 C17 C24 CONECT C20 3 C19 C21 H1 CONECT C01 4 O02 H2 H3 H4 CONECT C03 3 C04 N28 O02 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C26 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C06 N08 H8 H9 CONECT C09 3 C11 N08 O10 CONECT C11 3 C09 C12 N18 CONECT C12 3 C14 C11 O13 CONECT C17 3 C19 N16 N18 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 H11 CONECT C23 3 C22 C24 H12 CONECT C24 3 C19 C23 C25 CONECT C25 4 C24 H13 H14 H15 CONECT C26 3 C05 C27 H16 CONECT C27 3 C26 N28 H17 CONECT N08 3 C07 C09 H18 CONECT N16 3 C14 C17 H19 CONECT N18 2 C11 C17 CONECT N28 2 C03 C27 CONECT O02 2 C01 C03 CONECT O10 1 C09 CONECT O13 2 C12 H20 CONECT O15 1 C14 CONECT H1 1 C20 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 N08 CONECT H19 1 N16 CONECT H20 1 O13 END HET 09Y 48 HETNAM 09Y 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methy HETNAM 2 09Y lphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide FORMUL 09Y C20 H20 N4 O4 RESIDUE 09Z 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N10 CONECT C8 3 C7 S9 C11 CONECT S9 2 C5 C8 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C12 O18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H17 CONECT O18 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET 09Z 32 HETNAM 09Z [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin HETNAM 2 09Z -3-yl)methanone FORMUL 09Z C12 H14 N4 O1 S1 RESIDUE 0A 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 0A 37 HETNAM 0A L-ADENOSINE-5'-MONOPHOSPHATE FORMUL 0A C10 H14 N5 O7 P1 RESIDUE 0A0 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H8 CONECT OXT 2 C HXT CONECT CM 4 CA HMC1 HMC2 HMC3 CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 OD2 CONECT HXT 1 OXT END HET 0A0 19 HETNAM 0A0 2-methyl-L-aspartic acid FORMUL 0A0 C5 H9 N1 O4 RESIDUE 0A1 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ CM CONECT CM 4 OH HMC1 HMC2 HMC3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A1 27 HETNAM 0A1 O-methyl-L-tyrosine FORMUL 0A1 C10 H13 N1 O3 RESIDUE 0A2 39 CONECT C01 4 C02 O11 H011 H012 CONECT C02 4 C01 H021 H022 H023 CONECT N03 3 C04 H031 H032 CONECT C04 4 N03 C05 B10 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 H091 H092 CONECT B10 4 C04 O11 O12 OXT CONECT O11 2 C01 B10 CONECT O12 2 B10 C18 CONECT C18 4 O12 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT OXT 2 B10 HXT CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 N09 CONECT H092 1 N09 CONECT HXT 1 OXT CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 0A2 39 HETNAM 0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate( HETNAM 2 0A2 1-) FORMUL 0A2 C9 H24 B1 N2 O3 1- RESIDUE 0A3 44 CONECT OG 2 C8 H17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' H4B CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HA1 HB2 CONECT N19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H5 1 N5 CONECT H4B 1 O4B CONECT H7 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HA1 1 N18 CONECT HB2 1 N18 CONECT H17 1 OG END HET 0A3 44 HETNAM 0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth HETNAM 2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih HETNAM 3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 0A3 C14 H17 N5 O6 S2 RESIDUE 0A4 37 CONECT OG 2 C8 H14 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 OG END HET 0A4 37 HETNAM 0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}- HETNAM 2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic HETNAM 3 0A4 acid FORMUL 0A4 C14 H14 N2 O5 S2 RESIDUE 0A5 14 CONECT C1 4 C4 BR1 H HA CONECT C2 3 O1 C3 OXT CONECT O1 1 C2 CONECT C3 4 C2 C4 H2 H2A CONECT C4 4 C1 C3 H3 H3A CONECT OXT 2 C2 HXT CONECT BR1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT H2 1 C3 CONECT H2A 1 C3 CONECT H3 1 C4 CONECT H3A 1 C4 CONECT HXT 1 OXT END HET 0A5 14 HETNAM 0A5 4-bromobutanoic acid FORMUL 0A5 C4 H7 Br1 O2 RESIDUE 0A6 21 CONECT O01 1 C02 CONECT C02 3 O01 C03 O10 CONECT C03 4 C02 O04 C05 H03 CONECT O04 2 C03 H04 CONECT C05 4 C03 C06 H051 H052 CONECT C06 3 C05 O07 OXT CONECT O07 1 C06 CONECT C08 4 C09 O10 H081 H082 CONECT C09 4 C08 H091 H092 H093 CONECT O10 2 C02 C08 CONECT OXT 2 C06 HOT CONECT H03 1 C03 CONECT H04 1 O04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HOT 1 OXT CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 END HET 0A6 21 HETNAM 0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid FORMUL 0A6 C6 H10 O5 RESIDUE 0A7 21 CONECT O01 1 C11 CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 O09 OXT CONECT O09 1 C08 CONECT C10 4 C04 C11 H101 H102 CONECT C11 3 O01 C10 O12 CONECT O12 2 C11 H12 CONECT OXT 2 C08 HOT CONECT H02 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H06 1 C06 CONECT HOT 1 OXT CONECT H12 1 O12 END HET 0A7 21 HETNAM 0A7 2-(carboxymethyl)benzoic acid FORMUL 0A7 C9 H8 O4 RESIDUE 0A8 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C1 CONECT C1 3 SG O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 H1 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 CL1 H3C1 H3C2 CONECT CL1 1 C3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 0A8 24 HETNAM 0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine FORMUL 0A8 C6 H11 Cl1 N2 O3 S1 RESIDUE 0A9 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A9 26 HETNAM 0A9 methyl L-phenylalaninate FORMUL 0A9 C10 H13 N1 O2 RESIDUE 0AA 22 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O1 2 C C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET 0AA 22 HETNAM 0AA methyl L-valinate FORMUL 0AA C6 H13 N1 O2 RESIDUE 0AB 18 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 3 CB C1 HG2 CONECT O1 2 C C1 CONECT C1 3 CG2 O1 H1 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG2 1 CG2 CONECT H1 1 C1 END HET 0AB 18 HETNAM 0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one FORMUL 0AB C6 H9 N1 O2 RESIDUE 0AC 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C2 HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 C2 CA1 H1C1 H1C2 CONECT C2 4 CA C1 O H2 CONECT O 2 C2 H CONECT CA1 4 C1 C HA11 HA12 CONECT C 3 CA1 O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H2 1 C2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H 1 O CONECT HXT 1 OXT END HET 0AC 33 HETNAM 0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL 0AC C12 H17 N1 O3 RESIDUE 0AD 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C4A H2 CONECT C4A 4 N2 C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 C5A H17 H18 H19 CONECT OP3 2 P H20 CONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H17 1 C6A CONECT H18 1 C6A CONECT H19 1 C6A CONECT H20 1 OP3 END HET 0AD 46 HETNAM 0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate) FORMUL 0AD C13 H20 N5 O7 P1 RESIDUE 0AE 91 CONECT C10 3 C09 C11 C38 CONECT N12 3 C13 C11 H48 CONECT C13 4 N12 C14 H1 H2 CONECT C15 4 C14 C16 H3 H4 CONECT C17 4 C16 N19 H5 H6 CONECT C20 3 C33 N19 N21 CONECT C22 3 N21 N23 H7 CONECT C24 3 C33 N23 N25 CONECT C26 4 C27 N25 H8 H9 CONECT C28 3 C27 C29 H10 CONECT C01 4 C02 H11 H12 H13 CONECT C02 4 C01 C03 C04 H14 CONECT C03 4 C02 H15 H16 H17 CONECT C04 4 C02 C41 N05 H18 CONECT C06 4 C07 N05 H19 H20 CONECT C07 3 C06 C08 C39 CONECT C08 3 C07 C09 H21 CONECT C09 3 C10 C08 H22 CONECT C11 3 C10 N12 C35 CONECT C14 4 C13 C15 C18 O34 CONECT C16 4 C15 C17 H23 H24 CONECT C18 4 C14 N19 H25 H26 CONECT C27 3 C26 C28 C32 CONECT C29 3 C28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C27 C31 H30 CONECT C33 3 C20 C24 H31 CONECT C35 3 C11 C36 H32 CONECT C36 3 C35 C37 H33 CONECT C37 3 C36 C38 H34 CONECT C38 3 C10 C37 C39 CONECT C39 3 C07 C38 H36 CONECT C40 4 C41 N05 H37 H38 CONECT C41 4 C04 C40 C42 C44 CONECT C42 4 C41 C43 H39 H40 CONECT C43 4 C42 C44 H41 H42 CONECT C44 4 C41 C43 H43 H44 CONECT N05 4 C04 C06 C40 H35 CONECT N19 3 C17 C20 C18 CONECT N21 2 C20 C22 CONECT N23 2 C22 C24 CONECT N25 3 C24 C26 H46 CONECT O34 2 C14 H47 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C02 CONECT H15 1 C03 CONECT H16 1 C03 CONECT H17 1 C03 CONECT H18 1 C04 CONECT H19 1 C06 CONECT H20 1 C06 CONECT H21 1 C08 CONECT H22 1 C09 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C35 CONECT H33 1 C36 CONECT H34 1 C37 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C43 CONECT H42 1 C43 CONECT H43 1 C44 CONECT H44 1 C44 CONECT H46 1 N25 CONECT H47 1 O34 CONECT H48 1 N12 CONECT H35 1 N05 END HET 0AE 91 HETNAM 0AE (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[ HETNAM 2 0AE 6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl HETNAM 3 0AE ]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol FORMUL 0AE C37 H47 N6 O1 1+ RESIDUE 0AF 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 O1 CH2 CONECT O1 2 CZ2 H1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT H1 1 O1 CONECT HH2 1 CH2 END HET 0AF 28 HETNAM 0AF 7-hydroxy-L-tryptophan FORMUL 0AF C11 H12 N2 O3 RESIDUE 0AG 31 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 0AG 31 HETNAM 0AG N-(ethoxycarbonyl)-L-leucine FORMUL 0AG C9 H17 N1 O4 RESIDUE 0AH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O2 HBC1 HBC2 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 CB C1 CONECT C2 4 C1 BR2 H2C1 H2C2 CONECT BR2 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AH 19 HETNAM 0AH O-(bromoacetyl)-L-serine FORMUL 0AH C5 H8 Br1 N1 O4 RESIDUE 0AI 32 CONECT O6 1 C6 CONECT C6 3 O6 C5 O71 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT C5 4 C6 O5 C4 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HA CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT O71 2 C6 H15 CONECT H15 1 O71 END HET 0AI 32 HETNAM 0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid HETNAM 2 0AI uronic acid FORMUL 0AI C9 H15 N1 O7 RESIDUE 0AJ 19 CONECT CA 4 CB HAC1 HAC2 HAC3 CONECT CB 4 CA SG S HB CONECT SG 2 CB CD CONECT CD 4 SG HDC1 HDC2 HDC3 CONECT S 2 CB C1 CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HAC3 1 CA CONECT HB 1 CB CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HDC3 1 CD CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 0AJ 19 HETNAM 0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane FORMUL 0AJ C5 H12 S2 RESIDUE 0AK 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG C1 CONECT C1 4 OD2 C2 H1C1 H1C2 CONECT C2 4 C1 CL H2C1 H2C2 CONECT CL 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AK 22 HETNAM 0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid FORMUL 0AK C6 H10 Cl1 N1 O4 RESIDUE 0AL 33 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 H7 CONECT P 4 O4 O2P O3P O4P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O4P 2 P H4P CONECT OXT 2 C1 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOT 1 OXT CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC 1 O6 CONECT H7 1 O7 CONECT H2P 1 O2P CONECT H4P 1 O4P END HET 0AL 33 HETNAM 0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL 0AL C7 H15 O10 P1 RESIDUE 0AM 56 CONECT P1 4 O1 O2 O3 O6 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 O4 C3 H5 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H6 CONECT O5 2 C3 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 O4 C4 N1 H7 CONECT N1 3 C5 C6 C16 CONECT C6 3 N1 N2 H11 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C16 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 C9 H26 CONECT S1 2 S2 C11 CONECT S2 2 S1 C14 CONECT C9 4 N3 C10 H12 H13 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 S1 C10 H14 H15 CONECT C12 4 C13 H20 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 S2 C13 H16 H17 CONECT N4 2 C8 C15 CONECT C15 3 N4 N5 H25 CONECT C16 3 N1 C7 N5 CONECT N5 2 C15 C16 CONECT O6 2 P1 H2 CONECT H1 1 O2 CONECT H2 1 O6 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 N3 END HET 0AM 56 HETNAM 0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0AM hydrogen phosphate) FORMUL 0AM C16 H26 N5 O6 P1 S2 RESIDUE 0AO 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 H8 CONECT C2 3 C1 O1 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 HXT CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C4 C8 C12 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HXT 1 C5 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT O1 1 C2 CONECT H8 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C7 END HET 0AO 28 HETNAM 0AO (2S)-2-amino-3-naphthalen-1-ylpropanal FORMUL 0AO C13 H13 N1 O1 RESIDUE 0AP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O11 O21 O31 CONECT O11 1 P1 CONECT O21 2 P1 H11 CONECT O31 2 P1 H12 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H13 CONECT C6 3 N1 C5 H14 CONECT OP3 2 P H15 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 OP2 CONECT H11 1 O21 CONECT H12 1 O31 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 OP3 END HET 0AP 39 HETNAM 0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) FORMUL 0AP C9 H15 N3 O10 P2 RESIDUE 0AR 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C0B 3 O0C C1B NH2 CONECT O0C 1 C0B CONECT C1B 4 C0B H1B H1BA H1BB CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ C0B HNH2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0AR 31 HETNAM 0AR N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoy HETNAM 2 0AR l]ethanamide FORMUL 0AR C8 H16 N4 O3 RESIDUE 0AS 83 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 C10 H11 H12A CONECT C10 4 C1 C25 C9 C5 CONECT C25 4 C10 H251 H252 H253 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 4 C13 C19 C17 H18 CONECT C19 4 C18 C29 C20 H19 CONECT C29 4 C19 H291 H292 H293 CONECT C20 4 C19 C30 C21 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 C28 C16 CONECT C28 3 C17 O29 O28 CONECT O29 2 C28 HO29 CONECT O28 1 C28 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C27 C8 CONECT C27 4 C14 H271 H272 H273 CONECT C8 4 C9 C14 C26 C7 CONECT C26 4 C8 H261 H262 H263 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 C4 H5 CONECT C4 4 C3 C5 C24 C23 CONECT C24 4 C4 H241 H242 H243 CONECT C23 4 C4 O23 H231 H232 CONECT O23 2 C23 HO23 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO29 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO23 1 O23 END HET 0AS 83 HETSYN 0AS (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en- HETSYN 2 0AS 28-oic acid HETNAM 0AS asiatic acid FORMUL 0AS C30 H48 O5 RESIDUE 0AT 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H15 CONECT O3P 2 P H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 N2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H15 1 O2P CONECT H16 1 O3P END HET 0AT 35 HETNAM 0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra HETNAM 2 0AT nose FORMUL 0AT C8 H16 N1 O9 P1 RESIDUE 0AU 34 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT OXT 2 P H12 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H11 1 OP2 CONECT H12 1 OXT END HET 0AU 34 HETNAM 0AU 5-iodouridine 5'-(dihydrogen phosphate) FORMUL 0AU C9 H12 I1 N2 O9 P1 RESIDUE 0AV 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H15 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 HA2 CONECT C4' 4 C5' O4' C3' HA CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HB CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' HD CONECT O2' 2 C2' CM CONECT C1' 4 O4' C2' N9 HC CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM 4 O2' HMC1 HMC2 HMC3 CONECT OXT 2 P H16 CONECT H5'1 1 C5' CONECT HA2 1 C5' CONECT HA 1 C4' CONECT HB 1 C3' CONECT HC 1 C1' CONECT H3' 1 O3' CONECT HD 1 C2' CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H15 1 OP2 CONECT H16 1 OXT END HET 0AV 40 HETNAM 0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL 0AV C11 H16 N5 O7 P1 RESIDUE 0AW 46 CONECT C10 3 C09 C11 H101 CONECT C13 3 C06 C14 S27 CONECT C17 3 C16 C18 C25 CONECT C20 4 C21 C19 H202 H201 CONECT C21 4 C20 O22 H212 H211 CONECT C24 3 C23 C25 H241 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S27 CONECT C05 3 C04 C06 H051 CONECT C06 3 C13 C05 C07 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H081 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 C12 H111 CONECT C12 3 C07 C11 H121 CONECT C14 4 C13 N15 H141 H142 CONECT C16 3 C17 N15 O26 CONECT C18 3 C17 C19 H181 CONECT C19 3 C20 C18 C23 CONECT C23 3 C24 C19 O22 CONECT C25 3 C17 C24 H251 CONECT N01 3 C02 H011 H1 CONECT N03 2 C02 H031 CONECT N15 3 C14 C16 H151 CONECT O22 2 C21 C23 CONECT O26 1 C16 CONECT S27 2 C13 C04 CONECT H101 1 C10 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H251 1 C25 CONECT H011 1 N01 CONECT H031 1 N03 CONECT H151 1 N15 CONECT H1 1 N01 END HET 0AW 46 HETNAM 0AW ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2 HETNAM 2 0AW ,3-dihydro-1-benzofuran-5-carboxamide FORMUL 0AW C21 H19 N3 O2 S1 RESIDUE 0AY 37 CONECT N 3 CA H1N H2N CONECT CA 4 N CB B HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA OXT O CONECT OXT 2 B C1 CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 H12 H22 H32 CONECT O 2 B C3 CONECT C3 4 O C5 H13 H23 CONECT C5 4 C3 H15 H25 H35 CONECT H1N 1 N CONECT H2N 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H32 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H35 1 C5 END HET 0AY 37 HETNAM 0AY diethyl [(1R)-1,5-diaminopentyl]boronate FORMUL 0AY C9 H23 B1 N2 O2 RESIDUE 0AZ 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET 0AZ 18 HETNAM 0AZ (4R)-4-hydroxy-D-proline FORMUL 0AZ C5 H9 N1 O3 RESIDUE 0B0 55 CONECT N1 3 C7 C22 C1 CONECT N3 2 C2 C3 CONECT C4 3 C5 N4 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 C3 CONECT C7 4 N1 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C10 4 C22 C9 N5 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C15 3 C20 C16 N6 CONECT C17 3 C16 C18 H10 CONECT C20 3 C15 C19 H11 CONECT C21 3 C14 N5 O1 CONECT C22 4 N1 C10 H12 H13 CONECT C1 3 N1 C6 N2 CONECT C11 4 C12 N5 H14 H15 CONECT C12 4 C13 C11 H16 H17 CONECT C14 4 C13 C21 N6 H18 CONECT C16 3 C15 C17 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C20 C18 H21 CONECT C2 3 N3 N2 H22 CONECT C3 3 N3 C6 N4 CONECT C9 4 C8 C10 H23 H24 CONECT N2 2 C1 C2 CONECT N4 3 C4 C3 H25 CONECT N5 3 C10 C21 C11 CONECT N6 3 C15 C14 H26 CONECT O1 1 C21 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C2 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 N4 CONECT H26 1 N6 END HET 0B0 55 HETNAM 0B0 (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl) HETNAM 2 0B0 [1,3'-bipiperidin]-2-one FORMUL 0B0 C22 H26 N6 O1 RESIDUE 0B1 47 CONECT O1 1 C1 CONECT C1 3 O1 N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H5 H6 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H8 CONECT C6 4 C3 C21 C7 H10 CONECT C21 4 C6 C7 H11 H12 CONECT C7 4 C6 C21 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C11 3 C12 C10 H16 CONECT C10 3 C11 C9 C14 CONECT C9 3 C8 C10 H17 CONECT C14 3 C10 C20 C15 CONECT C20 3 C14 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H20 CONECT C16 3 C18 C15 O2 CONECT C15 3 C14 C16 H21 CONECT O2 2 C16 C17 CONECT C17 4 O2 H22 H23 H24 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H8 1 C2 CONECT H10 1 C6 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C7 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C18 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 0B1 47 HETNAM 0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cycloprop HETNAM 2 0B1 yl]-3-methylpyrimidin-4(3H)-one FORMUL 0B1 C21 H21 N3 O2 RESIDUE 0B2 38 CONECT N28 3 C29 H28 H2 CONECT C29 4 N28 C30 C31 H29 CONECT C30 4 C29 C41 H30 H31 CONECT C41 4 C30 C42 C46 H32 CONECT C42 4 C41 C43 H33 H34 CONECT C43 4 C42 C44 H35 H36 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C41 C45 H41 H42 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H45 CONECT C38 4 C37 H46 H47 H48 CONECT C39 4 C37 O40 H49 H50 CONECT O40 2 C39 H51 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C39 CONECT H50 1 C39 CONECT H51 1 O40 CONECT H2 1 N28 END HET 0B2 38 HETNAM 0B2 (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3 HETNAM 2 0B2 -one FORMUL 0B2 C12 H23 N1 O2 RESIDUE 0B3 37 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H4 H5 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H6 H7 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H8 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C11 3 C12 C10 H18 CONECT C10 3 C9 C11 H19 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C10 END HET 0B3 37 HETNAM 0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydro HETNAM 2 0B3 pyrimidin-4(3H)-one FORMUL 0B3 C14 H19 N3 O1 RESIDUE 0B4 38 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H5 H6 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H10 H11 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H12 H13 H14 CONECT C7 4 C2 C9 C8 H15 CONECT C9 4 C7 C8 H16 H17 CONECT C8 4 C7 C9 C10 H18 CONECT C10 3 C8 C15 C11 CONECT C15 3 C10 C14 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C10 C12 H23 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0B4 38 HETNAM 0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropy HETNAM 2 0B4 l]-5,6-dihydropyrimidin-4(3H)-one FORMUL 0B4 C15 H19 N3 O1 RESIDUE 0B5 50 CONECT F4 1 C18 CONECT C18 3 F4 C7 C17 CONECT C7 3 C18 C1 C8 CONECT C1 4 C7 N1 C2 C CONECT N1 2 C1 C6 CONECT C6 3 N1 N O CONECT N 3 C6 H1 H2 CONECT O 2 C6 C3 CONECT C3 4 O C4 C2 H3 CONECT C4 4 C3 F1 F2 C5 CONECT F1 1 C4 CONECT F2 1 C4 CONECT C5 4 C4 H4 H5 H6 CONECT C2 4 C1 C3 F H7 CONECT F 1 C2 CONECT C 4 C1 H8 H9 H10 CONECT C17 3 C18 C16 H11 CONECT C16 3 C17 C9 H12 CONECT C9 3 C16 C8 N2 CONECT C8 3 C7 C9 H13 CONECT N2 3 C9 C10 H14 CONECT C10 3 N2 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C15 N3 CONECT C15 3 C11 N4 H15 CONECT N4 2 C15 C13 CONECT C13 3 N4 C12 O1 CONECT C12 3 C13 N3 H16 CONECT N3 2 C11 C12 CONECT O1 2 C13 C14 CONECT C14 4 O1 F3 H17 H18 CONECT F3 1 C14 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C2 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C17 CONECT H12 1 C16 CONECT H13 1 C8 CONECT H14 1 N2 CONECT H15 1 C15 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 END HET 0B5 50 HETNAM 0B5 ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluora HETNAM 2 0B5 nyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin- HETNAM 3 0B5 4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine- HETNAM 4 0B5 2-carboxamide FORMUL 0B5 C19 H18 F5 N5 O3 RESIDUE 0B6 43 CONECT F2 1 C19 CONECT C19 3 F2 C7 C18 CONECT C7 3 C19 C2 C8 CONECT C2 4 C7 N2 C3 C1 CONECT N2 2 C2 C6 CONECT C6 3 N2 N1 O1 CONECT N1 3 C6 H1 H2 CONECT O1 2 C6 C4 CONECT C4 3 O1 C5 C3 CONECT C5 4 C4 F1 H3 H4 CONECT F1 1 C5 CONECT C3 3 C2 C4 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C18 3 C19 C17 H9 CONECT C17 3 C18 C9 H10 CONECT C9 3 C17 C8 N3 CONECT C8 3 C7 C9 H11 CONECT N3 3 C9 C10 H12 CONECT C10 3 N3 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C15 N4 CONECT C15 3 C11 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C13 N4 H15 CONECT N4 2 C11 C12 CONECT C16 2 C13 N5 CONECT N5 1 C16 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C8 CONECT H12 1 N3 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C12 END HET 0B6 43 HETNAM 0B6 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl- HETNAM 2 0B6 1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2 HETNAM 3 0B6 -carboxamide FORMUL 0B6 C19 H15 F2 N5 O2 RESIDUE 0B7 45 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S21 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C22 CONECT C07 3 C06 C08 S21 CONECT C08 4 C07 N09 H082 H081 CONECT C10 3 C12 N09 O11 CONECT C12 3 C10 C13 C20 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 N18 H171 CONECT C19 3 C15 C20 H191 CONECT C20 3 C12 C19 H201 CONECT C22 3 C06 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 H261 CONECT C27 3 C22 C26 H271 CONECT N01 3 C02 H011 H012 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT N18 3 C14 C17 H181 CONECT O11 1 C10 CONECT S21 2 C04 C07 CONECT H051 1 C05 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H131 1 C13 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 H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H011 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H181 1 N18 CONECT H012 1 N01 END HET 0B7 45 HETNAM 0B7 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1 HETNAM 2 0B7 ~{H}-indole-6-carboxamide FORMUL 0B7 C21 H18 N4 O S RESIDUE 0B8 77 CONECT C13 3 C12 C14 N16 CONECT C15 3 C22 C9 C14 CONECT C17 3 N16 N18 O23 CONECT C21 4 N16 H1 H2 H3 CONECT C22 4 C15 H4 H5 H6 CONECT C24 4 C25 N18 H7 H8 CONECT C28 4 C29 O26 H9 H10 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H13 H14 CONECT C3 4 C2 C4 H15 H16 CONECT C4 3 C3 C5 O47 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT C8 3 C5 C9 O10 CONECT C9 3 C15 C8 C11 CONECT C11 3 C9 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C14 3 C13 C15 C19 CONECT C19 3 C14 N18 O20 CONECT C25 3 C24 O26 O27 CONECT C29 4 C28 O30 H21 H22 CONECT C31 3 C32 C36 O30 CONECT C32 3 C31 C33 C45 CONECT C33 3 C32 C34 C37 CONECT C34 3 C33 C35 C40 CONECT C35 3 C34 C36 H23 CONECT C36 3 C31 C35 H24 CONECT C37 3 C33 C38 C41 CONECT C38 3 C37 C39 C44 CONECT C39 3 C38 C40 H25 CONECT C40 3 C34 C39 H26 CONECT C41 3 C37 C42 C46 CONECT C42 3 C41 C43 H27 CONECT C43 3 C42 C44 H28 CONECT C44 3 C38 C43 H29 CONECT C45 3 C32 C46 H30 CONECT C46 3 C41 C45 H31 CONECT N16 3 C13 C17 C21 CONECT N18 3 C17 C24 C19 CONECT O7 2 C6 H32 CONECT O10 1 C8 CONECT O20 1 C19 CONECT O23 1 C17 CONECT O26 2 C28 C25 CONECT O27 1 C25 CONECT O30 2 C29 C31 CONECT O47 1 C4 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C42 CONECT H28 1 C43 CONECT H29 1 C44 CONECT H30 1 C45 CONECT H31 1 C46 CONECT H32 1 O7 END HET 0B8 77 HETNAM 0B8 2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylid HETNAM 2 0B8 ene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carb HETNAM 3 0B8 onyl-quinazolin-3-yl]ethanoate FORMUL 0B8 C37 H30 N2 O8 RESIDUE 0B9 55 CONECT N1 3 C18 C2 C3 CONECT N3 3 C8 C12 H1 CONECT C4 4 C5 C3 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 C18 N2 H6 CONECT C7 3 C8 N2 O1 CONECT C8 4 N3 C7 C9 H7 CONECT C10 4 C11 C9 H8 H9 CONECT C13 3 C12 C14 H10 CONECT C15 3 C14 C16 H11 CONECT C17 3 C12 C16 H12 CONECT C20 3 C1 N5 N6 CONECT C21 3 C22 N6 H13 CONECT C22 3 C21 C1 H14 CONECT C1 3 C20 C22 C2 CONECT C11 4 C10 C9 H15 H16 CONECT C12 3 N3 C13 C17 CONECT C14 3 C13 C15 F1 CONECT C16 3 C15 C17 CL1 CONECT C18 4 N1 C6 H17 H18 CONECT C19 3 N4 N5 H19 CONECT C2 3 N1 C1 N4 CONECT C3 4 N1 C4 H20 H21 CONECT C9 4 C8 C10 C11 H22 CONECT F1 1 C14 CONECT N2 3 C6 C7 H23 CONECT N4 2 C19 C2 CONECT N5 2 C20 C19 CONECT N6 3 C20 C21 H24 CONECT O1 1 C7 CONECT CL1 1 C16 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C3 CONECT H21 1 C3 CONECT H22 1 C9 CONECT H23 1 N2 CONECT H24 1 N6 END HET 0B9 55 HETNAM 0B9 (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R) HETNAM 2 0B9 -1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acet HETNAM 3 0B9 amide FORMUL 0B9 C22 H24 Cl1 F1 N6 O1 RESIDUE 0BA 76 CONECT C10 3 C07 C11 H1 CONECT C13 3 C09 C11 C14 CONECT C17 4 C21 C16 C18 O32 CONECT C20 4 C19 N22 H2 H3 CONECT C21 4 C17 N22 H4 H5 CONECT C28 3 C23 C27 C29 CONECT C01 4 C02 H6 H7 H8 CONECT C02 4 C01 C03 C04 H9 CONECT C03 4 C02 H10 H11 H12 CONECT C04 4 C02 C35 N05 H13 CONECT C06 4 C07 N05 H14 H15 CONECT C07 3 C10 C06 C08 CONECT C08 3 C07 C09 H16 CONECT C09 3 C13 C08 H17 CONECT C11 3 C10 C13 O12 CONECT C14 3 C13 N15 O33 CONECT C16 4 C17 N15 H18 H19 CONECT C18 4 C17 C19 H20 H21 CONECT C19 4 C20 C18 H22 H23 CONECT C23 3 C28 N22 N24 CONECT C25 3 N24 N26 H24 CONECT C27 3 C28 N26 N31 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 N31 H26 CONECT C34 4 C35 N05 H27 H28 CONECT C35 4 C04 C34 C36 C38 CONECT C36 4 C35 C37 H29 H30 CONECT C37 4 C36 C38 H31 H32 CONECT C38 4 C35 C37 H33 H34 CONECT N05 3 C04 C06 C34 CONECT N15 3 C14 C16 H36 CONECT N22 3 C20 C21 C23 CONECT N24 2 C23 C25 CONECT N26 2 C25 C27 CONECT N31 3 C27 C30 H37 CONECT O12 2 C11 H38 CONECT O32 2 C17 H39 CONECT O33 1 C14 CONECT H1 1 C10 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C02 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C03 CONECT H13 1 C04 CONECT H14 1 C06 CONECT H15 1 C06 CONECT H16 1 C08 CONECT H17 1 C09 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C25 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C36 CONECT H30 1 C36 CONECT H31 1 C37 CONECT H32 1 C37 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H36 1 N15 CONECT H37 1 N31 CONECT H38 1 O12 CONECT H39 1 O32 END HET 0BA 76 HETNAM 0BA 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyri HETNAM 2 0BA midin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-y HETNAM 3 0BA l-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide FORMUL 0BA C29 H38 N6 O3 RESIDUE 0BB 47 CONECT C1 4 N11 C12 H1 H1A CONECT O1 1 C10 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N11 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 C17 CONECT C10 3 O1 N9 N11 CONECT N11 3 C1 C7 C10 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C39 H13 H13A CONECT C17 4 N9 C18 H17 H17A CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 C26 CONECT S21 2 C20 C22 CONECT C22 3 C18 S21 H22 CONECT C23 3 C19 C24 C34 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C34 4 C23 H34 H34A H34B CONECT C39 3 C13 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HO41 1 O41 END HET 0BB 47 HETNAM 0BB 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3- HETNAM 2 0BB dihydro-1H-benzimidazol-1-yl}butanoic acid FORMUL 0BB C21 H20 N2 O3 S1 RESIDUE 0BC 49 CONECT CAA 4 CAM H1 H2 H3 CONECT CAB 4 CAV H4 H5 H6 CONECT CAE 3 CAF CAX H7 CONECT CAF 3 CAE CBD H8 CONECT CAG 3 NAN SAU H9 CONECT CAH 3 CBB SAU H10 CONECT CAI 3 CAY CAZ H11 CONECT CAJ 3 CAY CBA H12 CONECT CAK 3 CAZ CBA H13 CONECT CAL 3 CAX CBC H14 CONECT CAM 4 CAA OAT H15 H16 CONECT CAV 3 CAB CAX OAC CONECT CAW 3 CAY NAR OAD CONECT CAX 3 CAE CAL CAV CONECT CAY 3 CAI CAJ CAW CONECT CAZ 3 CAI CAK CBB CONECT CBA 3 CAJ CAK CBE CONECT CBB 3 CAH CAZ NAN CONECT CBC 3 CAL CBD NAR CONECT CBD 3 CAF CBC OAT CONECT CBE 3 CBA NAP NAQ CONECT NAN 2 CAG CBB CONECT NAO 3 NAP NAS H17 CONECT NAP 2 CBE NAO CONECT NAQ 2 CBE NAS CONECT NAR 3 CAW CBC H18 CONECT NAS 2 NAO NAQ CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT OAT 2 CAM CBD CONECT SAU 2 CAG CAH CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAE CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAK CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 NAO CONECT H18 1 NAR END HET 0BC 49 HETNAM 0BC ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetr HETNAM 2 0BC azol-5-yl)-5-(1,3-thiazol-4-yl)benzamide FORMUL 0BC C21 H18 N6 O3 S1 RESIDUE 0BD 72 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 C H18 CONECT C19 4 C18 C22 H19 H19A CONECT C22 4 C19 C14 C13 H22 CONECT O49 2 C1 HO49 CONECT O55 2 C2 HO55 CONECT C57 4 C4 O61 H57 H57A CONECT O61 2 C57 HO61 CONECT C10 4 O7 O71 C17 H10 CONECT C14 4 C22 H14 H14A H14B CONECT C13 4 C22 H13 H13A H13B CONECT C 4 C18 C12 H HA CONECT C12 4 C C16 C15 H12 CONECT C16 4 C12 H16 H16A H16B CONECT C15 4 C12 H15 H15A H15B CONECT O71 2 C10 C181 CONECT C17 4 C10 C191 O8 H31 CONECT C181 4 O71 C20 C21 H32 CONECT C191 4 C17 C20 O9 H33 CONECT C20 4 C181 C191 O10 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT HO49 1 O49 CONECT HO55 1 O55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO61 1 O61 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H 1 C CONECT HA 1 C CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT O8 2 C17 H37 CONECT H31 1 C17 CONECT C21 4 C181 H35 O11 H36 CONECT H32 1 C181 CONECT O9 2 C191 H38 CONECT H33 1 C191 CONECT O10 2 C20 H39 CONECT H34 1 C20 CONECT H35 1 C21 CONECT O11 2 C21 H40 CONECT H36 1 C21 CONECT H37 1 O8 CONECT H38 1 O9 CONECT H39 1 O10 CONECT H40 1 O11 END HET 0BD 72 HETSYN 0BD 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside HETNAM 0BD 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranos HETNAM 2 0BD yl-beta-D-glucopyranoside FORMUL 0BD C21 H40 O11 RESIDUE 0BE 1 END HET 0BE 1 HETNAM 0BE BERYLLIUM FORMUL 0BE Be1 2+ RESIDUE 0BF 54 CONECT C01 4 C06 N02 H1 H2 CONECT C03 4 C04 N02 H3 H4 CONECT C04 4 C03 C05 H5 H23 CONECT C05 4 C04 C06 N10 S07 CONECT C06 4 C01 C05 H6 H24 CONECT C08 4 C09 S07 H7 H8 CONECT C09 3 C08 N10 O14 CONECT C11 3 C12 N02 O13 CONECT C12 4 C11 H9 H10 CL CONECT C15 4 C16 N10 H12 H13 CONECT C16 3 C15 C20 O17 CONECT C18 3 C19 C21 O17 CONECT C19 3 C18 C20 H14 CONECT C20 3 C16 C19 H15 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 C30 CONECT C27 3 C25 C28 H19 CONECT C28 3 C27 C29 H20 CONECT C29 3 C28 C30 H21 CONECT C30 3 C26 C29 H22 CONECT N02 3 C01 C03 C11 CONECT N10 3 C05 C09 C15 CONECT O13 1 C11 CONECT O14 1 C09 CONECT O17 2 C16 C18 CONECT S07 2 C05 C08 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 C12 CONECT H10 1 C12 CONECT CL 1 C12 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C04 CONECT H24 1 C06 END HET 0BF 54 HETNAM 0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl HETNAM 2 0BF )methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one FORMUL 0BF C24 H23 Cl1 N2 O3 S1 RESIDUE 0BG 44 CONECT N1 2 C1 C19 CONECT N3 3 C5 C6 C18 CONECT C4 3 C5 C1 C3 CONECT C5 3 N3 C4 N6 CONECT C6 4 N3 H1 H2 H3 CONECT C10 3 C11 N4 O1 CONECT C13 3 C12 C14 H4 CONECT C15 3 C14 C16 H5 CONECT C17 3 C12 C16 H6 CONECT C1 3 N1 C4 N2 CONECT C11 4 C10 N5 H7 H8 CONECT C12 3 C13 C17 N5 CONECT C14 3 C13 C15 H9 CONECT C16 3 C15 C17 H10 CONECT C18 4 N3 C9 H11 H12 CONECT C19 3 N1 N6 H13 CONECT C2 3 C3 N2 H14 CONECT C3 3 C4 C2 H15 CONECT C9 4 C18 N4 H16 H17 CONECT N2 3 C1 C2 H18 CONECT N4 3 C10 C9 H19 CONECT N5 3 C11 C12 H20 CONECT N6 2 C5 C19 CONECT O1 1 C10 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 N2 CONECT H19 1 N4 CONECT H20 1 N5 END HET 0BG 44 HETNAM 0BG N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethy HETNAM 2 0BG l}-N~2~-phenylglycinamide FORMUL 0BG C17 H20 N6 O1 RESIDUE 0BH 90 CONECT C10 3 C07 C11 H1 CONECT C13 3 C09 C11 C14 CONECT C17 4 C21 C16 C18 O40 CONECT C20 4 C19 N22 H2 H3 CONECT C21 4 C17 N22 H4 H5 CONECT C24 3 C23 C25 H6 CONECT C28 3 C27 C29 C33 CONECT C01 4 C02 H8 H9 H10 CONECT C02 4 C01 C03 C04 H11 CONECT C03 4 C02 H12 H13 H14 CONECT C04 4 C02 C43 N05 H15 CONECT C06 4 C07 N05 H16 H17 CONECT C07 3 C10 C06 C08 CONECT C08 3 C07 C09 H18 CONECT C09 3 C13 C08 H19 CONECT C11 3 C10 C13 O12 CONECT C14 3 C13 N15 O41 CONECT C16 4 C17 N15 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C20 C18 H24 H25 CONECT C23 3 C24 N22 N39 CONECT C25 3 C24 N26 N37 CONECT C27 4 C28 N26 H26 H27 CONECT C29 3 C28 C30 H28 CONECT C30 3 C29 C31 H29 CONECT C31 3 C30 C32 H30 CONECT C32 3 C31 C33 S36 CONECT C33 3 C28 C32 C34 CONECT C34 3 C33 C35 H31 CONECT C35 3 C34 S36 H32 CONECT C38 3 N37 N39 H34 CONECT C42 4 C43 N05 H35 H36 CONECT C43 4 C04 C42 C44 C46 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C43 C45 H41 H42 CONECT N05 3 C04 C06 C42 CONECT N15 3 C14 C16 H44 CONECT N22 3 C20 C21 C23 CONECT N26 3 C25 C27 H45 CONECT N37 2 C25 C38 CONECT N39 2 C23 C38 CONECT O12 2 C11 H46 CONECT O40 2 C17 H47 CONECT O41 1 C14 CONECT S36 2 C32 C35 CONECT H1 1 C10 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H8 1 C01 CONECT H9 1 C01 CONECT H10 1 C01 CONECT H11 1 C02 CONECT H12 1 C03 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 C04 CONECT H16 1 C06 CONECT H17 1 C06 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H34 1 C38 CONECT H35 1 C42 CONECT H36 1 C42 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H44 1 N15 CONECT H45 1 N26 CONECT H46 1 O12 CONECT H47 1 O40 END HET 0BH 90 HETNAM 0BH N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidi HETNAM 2 0BH n-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4- HETNAM 3 0BH [[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl] HETNAM 4 0BH benzamide FORMUL 0BH C36 H44 N6 O3 S1 RESIDUE 0BI 87 CONECT N1 3 C3 C50 HN1 CONECT C3 4 N1 C5 C52 H3 CONECT C5 4 C3 C8 H5 H5A CONECT C8 3 C5 C9 C16 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 O18 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C8 C14 H16 CONECT O18 2 C11 C19 CONECT C19 4 O18 C22 H19 H19A CONECT C22 4 C19 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 N31 H28 H28A CONECT N31 3 C28 C33 HN31 CONECT C33 3 N31 C34 C40 CONECT C34 3 C33 C36 H34 CONECT C36 3 C34 C37 C50 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C40 C42 CONECT C40 3 C33 C39 H40 CONECT C42 4 C39 O45 H42 H42A CONECT O45 2 C42 C46 CONECT C46 4 O45 H46 H46A H46B CONECT C50 3 N1 C36 O51 CONECT O51 1 C50 CONECT C52 4 C3 O54 C56 H52 CONECT O54 2 C52 HO54 CONECT C56 4 C52 N59 H56 H56A CONECT N59 3 C56 C61 HN59 CONECT C61 4 N59 C62 C65 C68 CONECT C62 4 C61 C65 H62 H62A CONECT C65 4 C61 C62 H65 H65A CONECT C68 3 C61 C69 C76 CONECT C69 3 C68 C71 H69 CONECT C71 3 C69 C72 C78 CONECT C72 3 C71 C74 H72 CONECT C74 3 C72 C76 H74 CONECT C76 3 C68 C74 H76 CONECT C78 4 C71 C80 C84 H78 CONECT C80 4 C78 H80 H80A H80B CONECT C84 4 C78 H84 H84A H84B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN31 1 N31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H52 1 C52 CONECT HO54 1 O54 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H69 1 C69 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H84B 1 C84 END HET 0BI 87 HETSYN 0BI (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopro HETSYN 2 0BI pylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tri HETSYN 3 0BI cyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hex HETSYN 4 0BI aen-2-one HETNAM 0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]c HETNAM 2 0BI yclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16- HETNAM 3 0BI diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17 HETNAM 4 0BI ,19-hexaen-2-one FORMUL 0BI C35 H45 N3 O4 RESIDUE 0BJ 36 CONECT C14 3 C13 C15 O23 CONECT C5 4 O4 H1 H2 H3 CONECT C6 3 C8 C1 H4 CONECT C11 3 C10 C13 O12 CONECT C8 3 C6 C9 C10 CONECT C9 4 C8 H5 H6 H7 CONECT C10 3 C11 C8 H8 CONECT C13 3 C14 C11 C1 CONECT C1 3 C6 C13 C2 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O17 CONECT C18 3 C16 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C2 3 C1 O3 O4 CONECT C20 3 C19 C21 H11 CONECT C21 3 C15 C20 O22 CONECT O12 2 C11 H12 CONECT O17 2 C16 H13 CONECT O22 2 C21 H14 CONECT O23 1 C14 CONECT O3 1 C2 CONECT O4 2 C5 C2 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 O12 CONECT H13 1 O17 CONECT H14 1 O22 END HET 0BJ 36 HETNAM 0BJ methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-o HETNAM 2 0BJ xidanyl-benzoate FORMUL 0BJ C16 H14 O6 RESIDUE 0BK 55 CONECT C1 4 O2 H2 H1 H3 CONECT C3 3 C4 O2 N8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C9 CONECT C7 3 N6 N8 H5 CONECT C12 3 C18 N11 C13 CONECT C15 3 C17 C14 F16 CONECT C17 3 C15 C18 C19 CONECT C18 3 C12 C17 H9 CONECT C19 4 C17 C20 C22 N28 CONECT C23 4 C24 C22 H14 H15 CONECT C24 4 C23 C25 C26 S29 CONECT C30 4 S29 H22 H23 H21 CONECT O2 2 C1 C3 CONECT N6 2 C5 C7 CONECT N8 2 C3 C7 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C12 C9 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C15 C13 H8 CONECT F16 1 C15 CONECT C20 4 C19 F21 H11 H10 CONECT F21 1 C20 CONECT C22 4 C19 C23 H13 H12 CONECT C25 4 C24 H18 H17 H16 CONECT C26 3 C24 N27 N28 CONECT N27 3 C26 H19 H20 CONECT N28 2 C19 C26 CONECT S29 4 C24 C30 O31 O32 CONECT O31 1 S29 CONECT O32 1 S29 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C7 CONECT H9 1 C18 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H21 1 C30 CONECT H6 1 N11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H11 1 C20 CONECT H10 1 C20 CONECT H13 1 C22 CONECT H12 1 C22 CONECT H18 1 C25 CONECT H17 1 C25 CONECT H16 1 C25 CONECT H19 1 N27 CONECT H20 1 N27 END HET 0BK 55 HETNAM 0BK N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfon HETNAM 2 0BK yl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluoroph HETNAM 3 0BK enyl}-6-methoxypyrimidine-4-carboxamide FORMUL 0BK C20 H23 F2 N5 O4 S1 RESIDUE 0BL 49 CONECT C01 4 C02 H013 H011 H012 CONECT C02 4 C01 C03 C06 H021 CONECT C03 4 C02 C11 O04 H031 CONECT C05 3 C06 C10 O04 CONECT C06 3 C02 C05 C07 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C05 C09 H101 CONECT C11 3 C03 N13 O12 CONECT C14 4 C15 N13 H141 H142 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C20 S19 CONECT C20 3 C18 N21 N22 CONECT C23 3 C16 C24 C28 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 H281 CONECT N13 3 C11 C14 H131 CONECT N21 3 C20 H212 H211 CONECT N22 2 C20 H221 CONECT O04 2 C03 C05 CONECT O12 1 C11 CONECT S19 2 C15 C18 CONECT H013 1 C01 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H131 1 N13 CONECT H212 1 N21 CONECT H221 1 N22 CONECT H211 1 N21 END HET 0BL 49 HETNAM 0BL (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen- HETNAM 2 0BL 2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carbox HETNAM 3 0BL amide FORMUL 0BL C22 H21 N3 O2 S RESIDUE 0BM 67 CONECT S10 4 O11 O12 C13 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT N9 3 S10 C8 HN9 CONECT C8 4 N9 C15 C7 H8 CONECT C15 3 C8 O16 N17 CONECT O16 1 C15 CONECT C7 4 C8 C6 H17 H27 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N17 3 C15 C21 C18 CONECT C21 4 N17 C22 C20 H21 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT C20 4 C21 C19 H120 H220 CONECT C19 4 C20 C18 H119 H219 CONECT C18 4 N17 C19 H118 H218 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H118 1 C18 CONECT H218 1 C18 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 END HET 0BM 67 HETNAM 0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpi HETNAM 2 0BM peridin-4-yl)methyl]-L-prolinamide FORMUL 0BM C22 H34 N6 O4 S1 RESIDUE 0BN 28 CONECT N 3 CA H H2 CONECT CA 4 N C C9 H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT N2 3 C10 H3 H4 CONECT N3 2 C10 H5 CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 4 CA C3 H10 H11 CONECT C10 3 N2 N3 C6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 N3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT HXT 1 OXT CONECT H2 1 N END HET 0BN 28 HETNAM 0BN 4-carbamimidoyl-L-phenylalanine FORMUL 0BN C10 H13 N3 O2 RESIDUE 0BP 20 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C12 3 C11 C7 H3 CONECT C11 3 C12 C10 H4 CONECT C10 3 C11 C9 H5 CONECT C9 3 C10 N8 H6 CONECT N8 2 C9 C7 CONECT C7 3 C2 C12 N8 CONECT C5 3 C4 C6 H7 CONECT C6 3 N1 C5 H8 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C5 CONECT H8 1 C6 END HET 0BP 20 HETNAM 0BP 2,2'-bipyridine FORMUL 0BP C10 H8 N2 RESIDUE 0BQ 22 CONECT N3 3 C2 N5 H1 CONECT C6 3 N5 N7 C9 CONECT C13 3 C12 C14 H2 CONECT C15 3 C14 C16 H3 CONECT O1 1 C2 CONECT C2 3 N3 O1 N7 CONECT N5 2 N3 C6 CONECT N7 3 C6 C2 H4 CONECT C9 3 C6 N10 N17 CONECT N10 3 C9 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H6 CONECT C14 3 C13 C15 H7 CONECT C16 3 C15 C11 N17 CONECT N17 2 C9 C16 CONECT H1 1 N3 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 N7 CONECT H5 1 N10 CONECT H6 1 C12 CONECT H7 1 C14 END HET 0BQ 22 HETNAM 0BQ 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3 HETNAM 2 0BQ -one FORMUL 0BQ C9 H7 N5 O1 RESIDUE 0BR 50 CONECT CAX 4 OAB H1 H2 H3 CONECT OAB 2 CAX CAV CONECT CAV 3 OAB CAS CAW CONECT CAS 3 CAV CAP H4 CONECT CAP 3 CAS CAR CAN CONECT CAW 3 CAV CAU H5 CONECT CAU 3 CAW CAR H6 CONECT CAR 3 CAP CAU NAD CONECT NAD 2 CAR CAT CONECT CAT 3 NAD CAQ H7 CONECT CAQ 3 CAT CAN H8 CONECT CAN 3 CAP CAQ CAL CONECT CAL 4 CAN OAA CAF H9 CONECT OAA 2 CAL H10 CONECT CAF 4 CAL CAG NAC H11 CONECT CAG 4 CAF CAE H12 H13 CONECT CAE 4 CAG CAI CAH H14 CONECT CAI 4 CAE CAK H15 H16 CONECT CAK 4 CAI NAC H17 H18 CONECT NAC 3 CAF CAK CAJ CONECT CAJ 4 NAC CAH H20 H21 CONECT CAH 4 CAE CAJ CAM H22 CONECT CAM 4 CAH CAO H23 H24 CONECT CAO 4 CAM H25 H26 H27 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAS CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAT CONECT H8 1 CAQ CONECT H9 1 CAL CONECT H10 1 OAA CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAE CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 CAK CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAH CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO END HET 0BR 50 HETNAM 0BR (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-o HETNAM 2 0BR l FORMUL 0BR C20 H26 N2 O2 RESIDUE 0BS 47 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S22 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C23 CONECT C07 3 C06 C08 S22 CONECT C08 4 C07 N09 H082 H081 CONECT C10 3 C12 N09 O11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C20 O17 CONECT C18 4 O17 O19 H182 H181 CONECT C20 3 C16 C21 H201 CONECT C21 3 C13 C20 H211 CONECT C23 3 C06 C24 C28 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 H281 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT O11 1 C10 CONECT O17 2 C16 C18 CONECT O19 2 C15 C18 CONECT S22 2 C04 C07 CONECT H051 1 C05 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H012 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H011 1 N01 END HET 0BS 47 HETNAM 0BS 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-pheny HETNAM 2 0BS l-thiophen-2-yl)methyl]ethanamide FORMUL 0BS C21 H19 N3 O3 S RESIDUE 0BT 47 CONECT CAV 3 CAW CAU H1 CONECT CAW 3 CAV CAX H2 CONECT CAX 3 CAW I1 CAY CONECT I1 1 CAX CONECT CAY 3 CAX CAZ H3 CONECT CAZ 3 CAY CAU H4 CONECT CAU 3 CAV CAZ CAB CONECT CAB 4 CAU PAA OAH OAD CONECT PAA 4 CAB OBC OBA OBB CONECT OBC 2 PAA H5 CONECT OBA 1 PAA CONECT OBB 2 PAA H6 CONECT OAH 2 CAB CAG CONECT OAD 2 CAB CAC CONECT CAC 4 OAD CAE H7 H8 CONECT CAE 4 CAC OAF CAG H9 CONECT OAF 2 CAE CAJ CONECT CAG 4 OAH CAE CAI H10 CONECT CAI 4 CAG CAJ H11 H12 CONECT CAJ 4 OAF CAI N1 H13 CONECT N1 3 CAJ C6 C2 CONECT C6 3 N1 C5 H14 CONECT C5 3 C6 CAR C4 CONECT CAR 4 C5 H15 H16 H17 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H18 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 CAV CONECT H2 1 CAW CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 OBC CONECT H6 1 OBB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 C6 CONECT H15 1 CAR CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 N3 END HET 0BT 47 HETNAM 0BT 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene] HETNAM 2 0BT -beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H HETNAM 3 0BT ,3H)-dione FORMUL 0BT C17 H18 I1 N2 O8 P1 RESIDUE 0BU 92 CONECT OAA 1 CBP CONECT OAB 1 CBQ CONECT OAC 1 CBR CONECT OAD 2 SCI HOAD CONECT OAE 1 SCI CONECT OAF 1 SCJ CONECT OAG 1 SCJ CONECT OAH 1 SCK CONECT OAI 1 SCK CONECT OAJ 1 SCL CONECT OAK 2 SCL HOAK CONECT OAL 1 SCM CONECT OAM 1 SCM CONECT OAN 1 SCN CONECT OAO 2 SCN HOAO CONECT OAP 1 SCI CONECT OAQ 2 SCJ HOAQ CONECT OAR 2 SCK HOAR CONECT OAS 1 SCL CONECT OAT 2 SCM HOAT CONECT OAU 1 SCN CONECT CAV 3 CAX CAZ HAV CONECT CAW 3 CAY CBA HAW CONECT CAX 3 CAV CBS HAX CONECT CAY 3 CAW CBT HAY CONECT CAZ 3 CAV CBU HAZ CONECT CBA 3 CAW CBV HBA CONECT CBB 3 CBD CBY HBB CONECT CBC 3 CBE CBZ HBC CONECT CBD 3 CBB CCA HBD CONECT CBE 3 CBC CCB HBE CONECT CBF 3 CBS CBU HBF CONECT CBG 3 CBT CBV HBG CONECT CBH 3 CBW CCC HBH CONECT CBI 3 CBX CCD HBI CONECT CBJ 3 CBW CCE HBJ CONECT CBK 3 CBX CCF HBK CONECT NBL 3 CBP CBS HNBL CONECT NBM 3 CBP CBT HNBM CONECT NBN 3 CBQ CBY HNBN CONECT NBO 3 CBR CBZ HNBO CONECT CBP 3 OAA NBL NBM CONECT CBQ 3 OAB NBN CBU CONECT CBR 3 OAC NBO CBV CONECT CBS 3 CAX CBF NBL CONECT CBT 3 CAY CBG NBM CONECT CBU 3 CAZ CBF CBQ CONECT CBV 3 CBA CBG CBR CONECT CBW 3 CBH CBJ SCI CONECT CBX 3 CBI CBK SCJ CONECT CBY 3 CBB NBN CCG CONECT CBZ 3 CBC NBO CCH CONECT CCA 3 CBD CCE SCK CONECT CCB 3 CBE CCF SCL CONECT CCC 3 CBH CCG SCM CONECT CCD 3 CBI CCH SCN CONECT CCE 3 CBJ CCA CCG CONECT CCF 3 CBK CCB CCH CONECT CCG 3 CBY CCC CCE CONECT CCH 3 CBZ CCD CCF CONECT SCI 4 OAD OAE OAP CBW CONECT SCJ 4 OAF OAG OAQ CBX CONECT SCK 4 OAH OAI OAR CCA CONECT SCL 4 OAJ OAK OAS CCB CONECT SCM 4 OAL OAM OAT CCC CONECT SCN 4 OAN OAO OAU CCD CONECT HOAD 1 OAD CONECT HOAK 1 OAK CONECT HOAO 1 OAO CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAT 1 OAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HNBL 1 NBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN CONECT HNBO 1 NBO END HET 0BU 92 HETSYN 0BU NF023 HETNAM 0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]ph HETNAM 2 0BU enyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-tr HETNAM 3 0BU isulfonic acid FORMUL 0BU C35 H26 N4 O21 S6 RESIDUE 0BV 29 CONECT OAA 1 CAB CONECT CAB 3 OAA CAL H1 CONECT CAL 4 CAB CAM H2 H3 CONECT CAM 3 CAL CAO CAK CONECT CAO 3 CAM CAH CAQ CONECT CAH 3 CAO CAD H4 CONECT CAD 3 CAH CAF H5 CONECT CAF 3 CAD CAJ H6 CONECT CAJ 3 CAF CAQ H7 CONECT CAQ 3 CAO CAJ CAP CONECT CAP 3 CAQ CAI CAN CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAC H9 CONECT CAC 3 CAE CAG H10 CONECT CAG 3 CAC CAN H11 CONECT CAN 3 CAP CAG CAK CONECT CAK 3 CAM CAN H12 CONECT H1 1 CAB CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAH CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAC CONECT H11 1 CAG CONECT H12 1 CAK END HET 0BV 29 HETSYN 0BV 9-ethylphenanthrene, oxidized and bound form HETNAM 0BV phenanthren-9-ylacetaldehyde FORMUL 0BV C16 H12 O1 RESIDUE 0BW 53 CONECT CAO 4 CAM NBB H1 H2 CONECT CAM 4 CAO NBA H3 H4 CONECT NBA 3 CAM CAC CAN CONECT CAC 4 NBA H6 H7 H8 CONECT CAN 4 NBA CAP H9 H10 CONECT CAP 4 CAN NBB H11 H12 CONECT NBB 3 CAO CAP CAZ CONECT CAZ 3 NBB CAJ CAY CONECT CAJ 3 CAZ CAI H13 CONECT CAI 3 CAJ CAX H14 CONECT CAX 3 CAI CAU CAL CONECT CAU 3 CAX OAE OAR CONECT OAE 1 CAU CONECT OAR 2 CAU CAA CONECT CAA 4 OAR H15 H16 H17 CONECT CAL 3 CAX CAY H18 CONECT CAY 3 CAZ CAL NAQ CONECT NAQ 3 CAY CAT H19 CONECT CAT 3 NAQ OAD CAW CONECT OAD 1 CAT CONECT CAW 3 CAT CAK CAH CONECT CAK 3 CAW CAV H20 CONECT CAH 3 CAW CAF H21 CONECT CAF 3 CAH CAG H22 CONECT CAG 3 CAF CAV H23 CONECT CAV 3 CAK CAG OAS CONECT OAS 2 CAV CAB CONECT CAB 4 OAS H24 H25 H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAM CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAL CONECT H19 1 NAQ CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAG CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAB END HET 0BW 53 HETNAM 0BW methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin HETNAM 2 0BW -1-yl)benzoate FORMUL 0BW C21 H25 N3 O4 RESIDUE 0BX 37 CONECT C06 3 C11 C05 C07 CONECT C11 3 C06 O22 O23 CONECT C05 3 C06 C10 H1 CONECT C10 3 C05 C09 H2 CONECT C09 3 C10 C08 N01 CONECT C08 3 C09 C07 H3 CONECT C07 3 C06 C08 H4 CONECT N01 3 C09 C12 H5 CONECT C12 3 N01 N03 N02 CONECT N03 2 C12 C15 CONECT C15 3 N03 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 N02 N04 CONECT N02 2 C12 C13 CONECT N04 3 C13 C16 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT O22 2 C11 H14 CONECT O23 1 C11 CONECT H1 1 C05 CONECT H2 1 C10 CONECT H3 1 C08 CONECT H4 1 C07 CONECT H5 1 N01 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 N04 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 O22 END HET 0BX 37 HETNAM 0BX 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid FORMUL 0BX C17 H14 N4 O2 RESIDUE 0BY 37 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 CL2 CONECT O25 1 C11 CONECT O26 2 C11 H13 CONECT CL2 1 C21 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O26 END HET 0BY 37 HETNAM 0BY 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BY ic acid FORMUL 0BY C17 H13 Cl1 N4 O2 RESIDUE 0BZ 37 CONECT F24 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 F24 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0BZ 37 HETNAM 0BZ 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BZ ic acid FORMUL 0BZ C17 H13 F1 N4 O2 RESIDUE 0C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0C 35 HETNAM 0C L-CYTIDINE-5'-MONOPHOSPHATE FORMUL 0C C9 H14 N3 O8 P1 RESIDUE 0C0 47 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C23 C27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O28 O29 CONECT C23 3 C15 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C15 C26 H17 CONECT O28 1 C22 CONECT O29 2 C22 H18 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 O29 END HET 0C0 47 HETNAM 0C0 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic HETNAM 2 0C0 acid FORMUL 0C0 C23 H18 N4 O2 RESIDUE 0C1 54 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C21 CONECT C9 3 C5 C13 C24 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C8 C22 H10 H11 CONECT C22 4 C21 O5 H12 H13 CONECT C23 4 S1 H14 H15 H16 CONECT C24 4 C9 N1 H17 H18 CONECT N1 3 C10 C14 C24 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H19 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C22 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C23 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 N3 CONECT H9 1 N2 END HET 0C1 54 HETNAM 0C1 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2- HETNAM 2 0C1 dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7 HETNAM 3 0C1 -carboxamide FORMUL 0C1 C24 H19 F2 N3 O5 S1 RESIDUE 0C2 57 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C22 CONECT C9 3 C5 C13 C25 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C22 O5 H10 H11 CONECT C22 4 C8 C21 C23 H12 CONECT C23 4 C22 H13 H14 H15 CONECT C24 4 S1 H16 H17 H18 CONECT C25 4 C9 N1 H19 H20 CONECT N1 3 C10 C14 C25 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H21 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C21 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C24 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H9 1 N2 END HET 0C2 57 HETNAM 0C2 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl) HETNAM 2 0C2 -8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[ HETNAM 3 0C2 2,3-e]indole-7-carboxamide FORMUL 0C2 C25 H21 F2 N3 O5 S1 RESIDUE 0C3 40 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 F25 F26 F27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT F25 1 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O23 END HET 0C3 40 HETNAM 0C3 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl) HETNAM 2 0C3 amino]benzoic acid FORMUL 0C3 C18 H13 F3 N4 O2 RESIDUE 0C4 37 CONECT BR2 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 BR2 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0C4 37 HETNAM 0C4 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C4 c acid FORMUL 0C4 C17 H13 Br1 N4 O2 RESIDUE 0C5 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 O25 CONECT C03 3 C02 C04 C06 CONECT C04 3 C03 C05 H1 CONECT C05 3 C04 C08 H2 CONECT C06 3 C03 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 3 C05 C07 N09 CONECT N09 3 C08 C10 H5 CONECT C10 3 N09 N11 N24 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C22 CONECT N13 3 C12 C14 H6 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C14 C18 C20 CONECT C20 2 C19 N21 CONECT N21 1 C20 CONECT C22 3 C12 C23 H11 CONECT C23 3 C22 N24 H12 CONECT N24 2 C10 C23 CONECT O25 2 C02 H13 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 N09 CONECT H6 1 N13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 O25 END HET 0C5 38 HETNAM 0C5 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C5 c acid FORMUL 0C5 C18 H13 N5 O2 RESIDUE 0C6 37 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N25 CONECT C10 3 C09 C12 F11 CONECT C12 3 C10 N13 H6 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N25 CONECT N15 3 C14 C16 H7 CONECT C16 3 N15 C17 C24 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 H10 CONECT O22 1 C20 CONECT C23 3 C19 C24 H11 CONECT C24 3 C16 C23 H12 CONECT N25 2 C09 C14 CONECT F11 1 C10 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C12 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 O21 CONECT H11 1 C23 CONECT H12 1 C24 END HET 0C6 37 HETNAM 0C6 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}am HETNAM 2 0C6 ino)benzoic acid FORMUL 0C6 C17 H12 Cl1 F1 N4 O2 RESIDUE 0C7 39 CONECT CL2 1 C02 CONECT C02 3 CL2 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N26 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 N12 H7 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N26 CONECT N14 3 C13 C15 H8 CONECT C15 3 N14 C16 C25 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 N20 N23 CONECT N20 3 C19 N21 H11 CONECT N21 2 N20 N22 CONECT N22 2 N21 N23 CONECT N23 2 C19 N22 CONECT C24 3 C18 C25 H12 CONECT C25 3 C15 C24 H13 CONECT N26 2 C09 C13 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 END HET 0C7 39 HETNAM 0C7 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl] HETNAM 2 0C7 pyrimidine-2,4-diamine FORMUL 0C7 C17 H13 Cl1 N8 RESIDUE 0C8 41 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 O25 CONECT C15 4 O25 F26 F27 F28 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H13 CONECT O25 2 C14 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT F28 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O24 END HET 0C8 41 HETNAM 0C8 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl HETNAM 2 0C8 )amino]benzoic acid FORMUL 0C8 C18 H13 F3 N4 O3 RESIDUE 0C9 40 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT O25 1 C11 CONECT O26 2 C11 H14 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 O26 END HET 0C9 40 HETNAM 0C9 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benz HETNAM 2 0C9 oic acid FORMUL 0C9 C18 H14 N4 O4 RESIDUE 0CA 74 CONECT C13 3 C14 C18 C35 CONECT C30 3 C31 C32 C29 CONECT C14 3 C13 C11 H1 CONECT C16 3 C21 N15 C17 CONECT C21 4 C16 C38 C39 H2 CONECT C22 3 C23 C25 C20 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 H4 CONECT C25 3 C22 C26 H5 CONECT C26 3 C25 C27 C31 CONECT C27 3 C24 C26 C28 CONECT C11 3 C14 C12 O10 CONECT N9 2 C7 H6 CONECT C2 4 C3 N1 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 4 C3 C5 O10 H13 CONECT C5 4 C4 C6 H14 H15 CONECT C6 4 C5 N1 H16 H17 CONECT C7 3 N9 N1 C8 CONECT C31 3 C30 C26 H19 CONECT C32 3 C30 N33 N34 CONECT N33 2 C32 H20 CONECT N34 3 C32 H21 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C20 4 C22 N15 H25 H26 CONECT N15 3 C16 C20 C19 CONECT C38 4 C21 H27 H28 H29 CONECT C39 4 C21 H30 H31 H32 CONECT C17 3 C16 C18 H33 CONECT C18 3 C13 C17 C19 CONECT C35 3 C13 O36 O37 CONECT O36 2 C35 H34 CONECT O37 1 C35 CONECT C19 3 N15 C18 C12 CONECT C12 3 C11 C19 H35 CONECT O10 2 C11 C4 CONECT N1 3 C2 C6 C7 CONECT C8 4 C7 H37 H38 H39 CONECT H1 1 C14 CONECT H2 1 C21 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H19 1 C31 CONECT H20 1 N33 CONECT H21 1 N34 CONECT H22 1 N34 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C17 CONECT H34 1 O36 CONECT H35 1 C12 CONECT H37 1 C8 CONECT H38 1 C8 CONECT H39 1 C8 CONECT H6 1 N9 END HET 0CA 74 HETNAM 0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)- HETNAM 2 0CA ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-ind HETNAM 3 0CA ole-4-carboxylic acid FORMUL 0CA C31 H35 N5 O3 RESIDUE 0CB 69 CONECT C13 3 C14 C6 H1 CONECT C14 3 C13 C15 H2 CONECT C16 3 C5 C15 H3 CONECT C22 3 C15 N26 N24 CONECT C1 3 C2 C6 H4 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H6 CONECT C5 3 C16 C4 C6 CONECT C6 3 C13 C1 C5 CONECT O36 1 S32 CONECT S32 4 O36 O38 C34 N30 CONECT O38 1 S32 CONECT C34 4 S32 C53 H7 H8 CONECT C53 3 C34 O57 O54 CONECT O57 2 C53 H9 CONECT O54 1 C53 CONECT N30 3 S32 C28 C40 CONECT C28 4 C3 N30 H10 H11 CONECT C15 3 C14 C16 C22 CONECT N26 3 C22 H12 H13 CONECT N24 2 C22 H14 CONECT C40 3 N30 C46 C42 CONECT C46 3 C40 C45 H15 CONECT C45 3 C46 C44 H16 CONECT C44 3 C45 C43 O59 CONECT C43 3 C44 C42 H17 CONECT C42 3 C40 C43 H18 CONECT O59 2 C44 C61 CONECT C61 4 O59 C67 C63 H19 CONECT C67 4 C61 C66 H20 H21 CONECT C66 4 C67 N65 H22 H23 CONECT N65 3 C66 C74 C64 CONECT C74 3 N65 C76 N82 CONECT C76 4 C74 H24 H25 H26 CONECT N82 2 C74 H27 CONECT C64 4 N65 C63 H28 H29 CONECT C63 4 C61 C64 H30 H31 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 O57 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N26 CONECT H13 1 N26 CONECT H14 1 N24 CONECT H15 1 C46 CONECT H16 1 C45 CONECT H17 1 C43 CONECT H18 1 C42 CONECT H19 1 C61 CONECT H20 1 C67 CONECT H21 1 C67 CONECT H22 1 C66 CONECT H23 1 C66 CONECT H24 1 C76 CONECT H25 1 C76 CONECT H26 1 C76 CONECT H27 1 N82 CONECT H28 1 C64 CONECT H29 1 C64 CONECT H30 1 C63 CONECT H31 1 C63 END HET 0CB 69 HETNAM 0CB {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-e HETNAM 2 0CB thanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic HETNAM 3 0CB acid FORMUL 0CB C27 H31 N5 O5 S1 RESIDUE 0CC 59 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CAC OAL CONECT CAC 4 CAB CAD CAM CAN CONECT CAD 4 CAC CAE CAG H2 CONECT CAE 4 CAD CAF CAJ CAK CONECT CAF 3 CAA CAE H3 CONECT CAG 4 CAD CAH H4 H5 CONECT CAH 4 CAG CAI H6 H7 CONECT CAI 4 CAH CAJ CAO CAX CONECT CAJ 4 CAE CAI CAQ H8 CONECT CAK 4 CAE H9 H10 H11 CONECT CAM 4 CAC H12 H13 H14 CONECT CAN 4 CAC H15 H16 H17 CONECT CAO 4 CAI CAP CAR CAZ CONECT CAP 4 CAO CAQ CAU CAV CONECT CAQ 4 CAJ CAP H18 H19 CONECT CAR 3 CAO CAS CBB CONECT CAS 3 CAR CAT H21 CONECT CAT 4 CAS CAU CAX CAY CONECT CAU 3 CAP CAT OAW CONECT CAV 4 CAP H23 H24 H25 CONECT CAX 4 CAI CAT H26 H27 CONECT CAY 4 CAT H28 H29 H30 CONECT CAZ 4 CAO OBA H31 H32 CONECT CBB 3 CAR OBA OBC CONECT OAL 1 CAB CONECT OAW 1 CAU CONECT OBA 2 CAZ CBB CONECT OBC 1 CBB CONECT H1 1 CAA CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H21 1 CAS CONECT H23 1 CAV CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CAX CONECT H27 1 CAX CONECT H28 1 CAY CONECT H29 1 CAY CONECT H30 1 CAY CONECT H31 1 CAZ CONECT H32 1 CAZ END HET 0CC 59 HETNAM 0CC Andiconin D FORMUL 0CC C25 H30 O4 RESIDUE 0CE 62 CONECT C1 3 C2 C12 C19 CONECT N1 2 N2 C6 CONECT O1 1 C14 CONECT C2 3 C1 C3 N4 CONECT N2 3 N1 C7 C8 CONECT O2 2 C22 C26 CONECT C3 3 C2 C4 C10 CONECT N3 2 C13 C14 CONECT C4 3 C3 C5 C11 CONECT N4 3 C2 C15 C18 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C9 CONECT C7 3 N2 C5 H7 CONECT C8 4 N2 H8 H8A H8B CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C3 C9 H10 H10A CONECT C11 3 C4 C12 C14 CONECT C12 3 C1 C11 C13 CONECT C13 3 N3 C12 H13 CONECT C14 3 O1 N3 C11 CONECT C15 4 N4 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 3 N4 C19 C28 CONECT C19 3 C1 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O2 C25 H26 H26A CONECT C27 3 C21 C28 H27 CONECT C28 3 C18 C27 H28 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 0CE 62 HETNAM 0CE 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran HETNAM 2 0CE -2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[ HETNAM 3 0CE 3,4-c]carbazol-4-one FORMUL 0CE C28 H28 N4 O2 RESIDUE 0CG 18 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O14 O15 O29 CONECT O14 1 P13 CONECT O15 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 2 C28 C30 CONECT C30 2 C27 H6 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 END HET 0CG 18 HETNAM 0CG prop-2-yn-1-yl trihydrogen diphosphate FORMUL 0CG C3 H6 O7 P2 RESIDUE 0CH 26 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 4 C30 O33 H10 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0CH 26 HETNAM 0CH 4-hydroxybutyl trihydrogen diphosphate FORMUL 0CH C4 H12 O8 P2 RESIDUE 0CI 45 CONECT C6 4 C7 N5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C10 O11 H5 CONECT C10 4 C8 N5 H6 H7 CONECT C15 3 C14 C16 H8 CONECT C17 3 C16 C18 H9 CONECT C20 3 C21 C19 H10 CONECT C21 3 C20 C12 C16 CONECT C22 3 C14 N23 N28 CONECT C26 3 N24 O27 N28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H14 H15 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C6 C10 C3 CONECT O11 2 C8 C12 CONECT C12 3 C21 O11 N13 CONECT N13 2 C12 C14 CONECT C14 3 C15 C22 N13 CONECT C16 3 C15 C17 C21 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT N23 2 C22 N24 CONECT N24 3 C26 N23 H18 CONECT O27 1 C26 CONECT N28 3 C22 C26 H19 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 N24 CONECT H19 1 N28 END HET 0CI 45 HETNAM 0CI 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin- HETNAM 2 0CI 3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL 0CI C18 H19 N5 O3 RESIDUE 0CJ 27 CONECT O25 1 C13 CONECT C13 3 O25 C22 C30 CONECT C22 4 C13 H1 H2 H3 CONECT C30 4 C13 C27 H4 H5 CONECT C27 4 C30 C28 H6 H7 CONECT C28 4 C27 O29 H8 H9 CONECT O29 2 C28 P13 CONECT P13 4 O29 O15 O14 O16 CONECT O15 2 P13 H10 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O20 O18 O19 CONECT O20 1 P17 CONECT O18 2 P17 H11 CONECT O19 2 P17 H12 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 O15 CONECT H11 1 O18 CONECT H12 1 O19 END HET 0CJ 27 HETNAM 0CJ 4-oxopentyl trihydrogen diphosphate FORMUL 0CJ C5 H12 O8 P2 RESIDUE 0CK 45 CONECT C7 3 N2 C9 C13 CONECT N2 3 C7 C8 C15 CONECT C8 3 N2 N3 H1 CONECT N3 2 C8 C9 CONECT C9 3 C7 N3 C5 CONECT C10 3 C11 C13 H2 CONECT C11 3 C10 N4 H3 CONECT N4 2 C11 C12 CONECT C12 3 N4 N5 N1 CONECT N5 2 C12 C13 CONECT C13 3 C7 C10 N5 CONECT N1 3 C12 H4 H5 CONECT C14 4 C15 C19 H6 H7 CONECT C15 4 N2 C14 C16 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT C1 3 C2 C6 H17 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 H18 CONECT C4 3 C3 C5 H19 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 H20 CONECT F1 1 C2 CONECT H1 1 C8 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C1 CONECT H18 1 C3 CONECT H19 1 C4 CONECT H20 1 C6 END HET 0CK 45 HETNAM 0CK 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyr HETNAM 2 0CK imidin-2-amine FORMUL 0CK C19 H20 F1 N5 RESIDUE 0CL 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 CL5 H4 H4A CONECT CL5 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 END HET 0CL 11 HETNAM 0CL 1,3-dichloropropane FORMUL 0CL C3 H6 Cl2 RESIDUE 0CM 21 CONECT O12 2 P8 H1 CONECT P8 4 O12 O13 O9 O7 CONECT O13 1 P8 CONECT O9 2 P8 H2 CONECT O7 2 P8 P6 CONECT P6 4 O7 O10 O11 O5 CONECT O10 1 P6 CONECT O11 2 P6 H3 CONECT O5 2 P6 C4 CONECT C4 4 O5 C3 H4 H5 CONECT C3 2 C4 C2 CONECT C2 2 C3 C1 CONECT C1 4 C2 H6 H7 H8 CONECT H1 1 O12 CONECT H2 1 O9 CONECT H3 1 O11 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 END HET 0CM 21 HETNAM 0CM but-2-yn-1-yl trihydrogen diphosphate FORMUL 0CM C4 H8 O7 P2 RESIDUE 0CN 21 CONECT O15 2 P13 H1 CONECT P13 4 O15 O14 O16 O29 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O19 O18 O20 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O20 2 P17 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 3 C28 C30 H6 CONECT C30 2 C27 C13 CONECT C13 3 C30 H10 H11 CONECT H1 1 O15 CONECT H2 1 O18 CONECT H3 1 O20 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H10 1 C13 CONECT H11 1 C13 END HET 0CN 21 HETNAM 0CN buta-2,3-dien-1-yl trihydrogen diphosphate FORMUL 0CN C4 H8 O7 P2 RESIDUE 0CO 76 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 H9 H9A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H19 H19A CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 O21 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C28 C24 H23 CONECT C28 4 C23 O21 H28 H28A CONECT O21 2 C20 C28 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O25 C27 CONECT C26 4 C25 H26 H26A H26B CONECT O25 2 C25 HO25 CONECT C27 4 C25 H27 H27A H27B CONECT C18 4 C13 H18 H18A H18B CONECT C21 4 C20 H21 H21A H21B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 0CO 76 HETNAM 0CO (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methyl HETNAM 2 0CO propyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-di HETNAM 3 0CO ol FORMUL 0CO C28 H44 O4 RESIDUE 0CP 47 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C16 C17 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C14 CONECT N2 3 C17 C18 HN2 CONECT O2 2 C3 C4 CONECT C3 3 C2 O2 C11 CONECT O3 1 C17 CONECT C4 4 O2 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C6 C9 H10 H10A CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C12 C16 C18 H15 CONECT C16 4 N1 C15 H16 H16A CONECT C17 3 N1 N2 O3 CONECT C18 4 N2 C15 H18 H18A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 0CP 47 HETNAM 0CP 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp HETNAM 2 0CP henyl}tetrahydropyrimidin-2(1H)-one FORMUL 0CP C18 H24 N2 O3 RESIDUE 0CR 177 CONECT N1 3 S1 HN1 HN1A CONECT N2 2 N3 C71 CONECT N3 2 N2 N4 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 C47 O11 H46 H71 CONECT C47 4 C46 O01 H47 H721 CONECT C51 4 O03 H51 H51A H51B CONECT C52 4 C60 O12 H52 H73 CONECT C56 4 O09 H56 H56A H56B CONECT C57 4 O07 C70 H57 H57A CONECT C58 4 O02 C71 H58 H58A CONECT C59 4 O06 H59 H59A H59B CONECT C60 4 C52 O04 H60 H74 CONECT O01 2 C04 C47 CONECT O02 2 C05 C58 CONECT O03 2 C32 C51 CONECT O04 2 C11 C60 CONECT O05 2 C12 CT5 CONECT O06 2 C39 C59 CONECT O07 2 C18 C57 CONECT O08 2 C19 CT3 CONECT O09 2 C25 C56 CONECT O10 2 C26 C70 CONECT O11 2 C33 C46 CONECT O12 2 C40 C52 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 N1 C61 O13 O14 CONECT C70 4 C57 O10 H70 H70A CONECT C71 3 N2 C58 C72 CONECT C72 3 C71 N4 H72 CONECT N4 3 N3 C69 C72 CONECT CT5 4 O05 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 2 CO5 HO51 CONECT O52 1 CO5 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O08 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO51 1 O51 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 CONECT H71 1 C46 CONECT H721 1 C47 CONECT H73 1 C52 CONECT H74 1 C60 END HET 0CR 177 HETSYN 0CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 0CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 0CR -hexaoxad ecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~ HETSYN 4 0CR 34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentacont HETSYN 5 0CR a-1(42),2,5,7,13(54) ,14,16,19,21,23,26,28,34(47),35,37 HETSYN 6 0CR ,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1 HETSYN 7 0CR ,2,3-triazole-4,1-diyl)}dipropa noic acid HETNAM 0CR MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 0CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 0CR iazol-1-y l)propanoic acid]-cryptophane-A FORMUL 0CR C74 H74 N10 O18 S1 RESIDUE 0CS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 3 CB OD1 OD2 CONECT OD1 1 SG CONECT OD2 2 SG OD3 CONECT OD3 2 OD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 OD3 CONECT HXT 1 OXT END HET 0CS 17 HETNAM 0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE FORMUL 0CS C3 H7 N1 O5 S1 RESIDUE 0CT 14 CONECT NAF 3 CAH NAE H1 CONECT CAH 3 NAF CAC CAI CONECT CAC 3 CAH CAA H2 CONECT CAA 3 CAC CAB H3 CONECT CAB 3 CAA CAD H4 CONECT CAD 3 CAB CAI H5 CONECT CAI 3 CAH CAD NAG CONECT NAG 2 CAI NAE CONECT NAE 2 NAF NAG CONECT H1 1 NAF CONECT H2 1 CAC CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAD END HET 0CT 14 HETNAM 0CT 1H-benzotriazole FORMUL 0CT C6 H5 N3 RESIDUE 0CU 14 CONECT CAK 3 NAG CAJ CAI CONECT NAG 3 CAK NAE H1 CONECT NAE 2 NAG NAF CONECT NAF 2 NAE CAJ CONECT CAJ 3 CAK NAF CAD CONECT CAD 3 CAJ CAH H2 CONECT CAH 3 CAD CLA CAC CONECT CLA 1 CAH CONECT CAC 3 CAH CAI H3 CONECT CAI 3 CAK CAC CLB CONECT CLB 1 CAI CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC END HET 0CU 14 HETNAM 0CU 5,7-dichloro-1H-benzotriazole FORMUL 0CU C6 H3 Cl2 N3 RESIDUE 0CV 44 CONECT C11 3 C8 C16 H11 CONECT C20 3 C15 C16 H20 CONECT C8 3 C11 C10 C7 CONECT C9 3 C7 C13 C12 CONECT C15 3 C20 C10 C23 CONECT C10 3 C8 C15 N14 CONECT C7 3 C8 C9 N1 CONECT C16 3 C11 C20 O21 CONECT C13 3 C9 C19 N18 CONECT C12 3 C9 N17 N14 CONECT C2 4 C3 N1 H21 H22 CONECT C6 4 C5 N1 H62 H61 CONECT C3 4 C2 N4 H32 H31 CONECT C5 4 C6 N4 H51 H52 CONECT C23 4 C15 H233 H232 H231 CONECT C19 4 C13 H193 H191 H192 CONECT C22 4 O21 H221 H223 H222 CONECT N18 2 C13 N17 CONECT N17 3 C12 N18 H17 CONECT N14 2 C10 C12 CONECT N1 3 C7 C2 C6 CONECT N4 3 C3 C5 H1 CONECT O21 2 C16 C22 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H223 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H1 1 N4 END HET 0CV 44 HETNAM 0CV 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3 HETNAM 2 0CV ,4-b]quinoline FORMUL 0CV C17 H21 N5 O1 RESIDUE 0CX 63 CONECT O4 1 C15 CONECT C15 3 O4 C16 C14 CONECT C16 4 C15 C24 C17 H1 CONECT C24 4 C16 H2 H3 H4 CONECT C17 4 C16 O5 C18 H5 CONECT O5 2 C17 H6 CONECT C18 4 C17 C19 H7 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C21 H11 H12 CONECT C21 4 C20 C22 O1 H13 CONECT C22 4 C21 C23 H14 H15 CONECT C23 4 C22 H16 H17 H18 CONECT O1 2 C21 C1 CONECT C14 3 C15 C13 C3 CONECT C13 3 C14 C12 H20 CONECT C12 4 C13 C11 C4 H22 CONECT C11 4 C12 C10 C7 H23 CONECT C10 4 C11 C9 H24 H25 CONECT C9 4 C10 C8 O2 H26 CONECT C8 4 C9 C7 H27 H28 CONECT O2 2 C9 H29 CONECT C7 4 C11 C8 C6 H30 CONECT C6 3 C7 C5 H31 CONECT C5 3 C6 C4 H32 CONECT C4 4 C12 C5 C3 H33 CONECT C3 4 C14 C4 C2 H34 CONECT C2 4 C3 C1 H35 H36 CONECT C1 3 O1 C2 O3 CONECT O3 1 C1 CONECT H1 1 C16 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C17 CONECT H6 1 O5 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H20 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C8 CONECT H28 1 C8 CONECT H29 1 O2 CONECT H30 1 C7 CONECT H31 1 C6 CONECT H32 1 C5 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C2 CONECT H36 1 C2 END HET 0CX 63 HETNAM 0CX (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihy HETNAM 2 0CX droxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b HETNAM 3 0CX -tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7 HETNAM 4 0CX ,15-dione FORMUL 0CX C24 H34 O5 RESIDUE 0CZ 33 CONECT CAM 3 CAI CAS H1 CONECT CAI 3 CAM CAQ H2 CONECT CAQ 3 CAI OAA CAJ CONECT OAA 2 CAQ H3 CONECT CAJ 3 CAQ CAN H4 CONECT CAN 3 CAJ CAS H5 CONECT CAS 3 CAM CAN CAW CONECT CAW 4 CAS CAU CAV CAT CONECT CAU 4 CAW FAD FAE FAC CONECT FAD 1 CAU CONECT FAE 1 CAU CONECT FAC 1 CAU CONECT CAV 4 CAW FAG FAH FAF CONECT FAG 1 CAV CONECT FAH 1 CAV CONECT FAF 1 CAV CONECT CAT 3 CAW CAO CAP CONECT CAO 3 CAT CAK H6 CONECT CAK 3 CAO CAR H7 CONECT CAR 3 CAK OAB CAL CONECT OAB 2 CAR H8 CONECT CAL 3 CAR CAP H9 CONECT CAP 3 CAT CAL H10 CONECT H1 1 CAM CONECT H2 1 CAI CONECT H3 1 OAA CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAO CONECT H7 1 CAK CONECT H8 1 OAB CONECT H9 1 CAL CONECT H10 1 CAP END HET 0CZ 33 HETSYN 0CZ BISPHENOL AF HETNAM 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol FORMUL 0CZ C15 H10 F6 O2 RESIDUE 0D1 28 CONECT CAI 3 CAE CAQ H1 CONECT CAE 3 CAI CAO H2 CONECT CAO 3 CAE OAA CAF CONECT OAA 2 CAO H3 CONECT CAF 3 CAO CAJ H4 CONECT CAJ 3 CAF CAQ H5 CONECT CAQ 3 CAI CAJ CAN CONECT CAN 3 CAQ CAM CAR CONECT CAM 3 CAN CLD CLC CONECT CLD 1 CAM CONECT CLC 1 CAM CONECT CAR 3 CAN CAK CAL CONECT CAK 3 CAR CAG H6 CONECT CAG 3 CAK CAP H7 CONECT CAP 3 CAG OAB CAH CONECT OAB 2 CAP H8 CONECT CAH 3 CAP CAL H9 CONECT CAL 3 CAR CAH H10 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 OAA CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAG CONECT H8 1 OAB CONECT H9 1 CAH CONECT H10 1 CAL END HET 0D1 28 HETNAM 0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol FORMUL 0D1 C14 H10 Cl2 O2 RESIDUE 0D2 40 CONECT O20 1 C19 CONECT C19 3 O20 N16 C18 CONECT N16 3 C19 C15 H1 CONECT C18 4 C19 N17 C21 C5 CONECT N17 3 C18 C15 H2 CONECT C15 3 N16 N17 O14 CONECT O14 1 C15 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H3 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C5 4 C18 N4 C1 C6 CONECT N4 3 C5 C3 H8 CONECT C3 3 N4 O13 N2 CONECT O13 1 C3 CONECT C1 3 C5 O12 N2 CONECT O12 1 C1 CONECT N2 3 C3 C1 H9 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C6 C10 H14 CONECT H1 1 N16 CONECT H2 1 N17 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 N4 CONECT H9 1 N2 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 END HET 0D2 40 HETNAM 0D2 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-t HETNAM 2 0D2 etrone FORMUL 0D2 C18 H14 N4 O4 RESIDUE 0D3 43 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C4 HA2 HA3 CONECT C4 3 CA1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN1 HN2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0D3 43 HETNAM 0D3 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinami HETNAM 2 0D3 de FORMUL 0D3 C15 H21 N3 O3 S1 RESIDUE 0D6 77 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 N CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C11 4 C21 S1 H11 H12 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0D6 77 HETSYN 0D6 APC3328 HETNAM 0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2 HETNAM 2 0D6 ~-(piperazin-1-ylcarbonyl)-L-leucinamide FORMUL 0D6 C28 H40 N4 O4 S1 RESIDUE 0D8 14 CONECT OH 2 C8 H2 CONECT N3 3 CA3 H3 H1 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 CONECT H2 1 OH CONECT H1 1 N3 END HET 0D8 14 HETNAM 0D8 3-aminopropan-1-ol FORMUL 0D8 C3 H9 N1 O1 RESIDUE 0DA 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 C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 N9A O4' C2' H1' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP3 OP1 CONECT OP2 2 P H2P CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 CONECT HOP3 1 OP3 END HET 0DA 36 HETNAM 0DA 2'-DEOXY-L-RIBO-FURANOSYL ADENOSINE-5'-MONOPHOSPHATE FORMUL 0DA C10 H14 N5 O6 P1 RESIDUE 0DB 67 CONECT CA 4 CB1 CB2 CH2 HA1 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT CH2 4 CA CA1 HH21 HH22 CONECT CA1 4 CH2 CB11 CB21 C CONECT CB11 4 CA1 CG1 HB13 HB14 CONECT CB21 4 CA1 CG2 HB21 HB22 CONECT CG1 4 CB11 CG2 HG11 HG12 CONECT CG2 4 CB21 CG1 HG21 HG22 CONECT C 3 CA1 O N CONECT O 1 C CONECT N 3 C CA2 H CONECT CA2 4 N C1 CB HA CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB 4 CA2 CG3 HB2 HB3 CONECT CG3 3 CB CD1 CD2 CONECT CD1 3 CG3 NE1 HD1 CONECT CD2 3 CG3 CE21 CE3 CONECT NE1 3 CD1 CE21 HE11 CONECT CE21 3 CD2 NE1 CZ21 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ21 3 CE21 CH21 HZ21 CONECT CZ3 3 CE3 CH21 HZ3 CONECT CH21 3 CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA1 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HB13 1 CB11 CONECT HB14 1 CB11 CONECT HB21 1 CB21 CONECT HB22 1 CB21 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H 1 N CONECT HA 1 CA2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1 CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1 CH21 CONECT HXT 1 OXT END HET 0DB 67 HETSYN 0DB CCT HETNAM 0DB N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbony HETNAM 2 0DB l)-L-tryptophan FORMUL 0DB C28 H32 N2 O5 RESIDUE 0DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0DC 34 HETNAM 0DC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL 0DC C9 H14 N3 O7 P1 RESIDUE 0DF 28 CONECT O1 1 C3 CONECT C3 3 O1 N1 N2 CONECT N1 3 C3 C7 C2 CONECT C7 4 N1 H1 H2 H3 CONECT C2 3 N1 C6 C1 CONECT C6 3 C2 C5 H4 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 N3 H5 CONECT N3 2 C4 C1 CONECT C1 3 C2 N3 N2 CONECT N2 3 C3 C1 H6 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H11 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 END HET 0DF 28 HETNAM 0DF 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin- HETNAM 2 0DF 2-one FORMUL 0DF C13 H11 N3 O1 RESIDUE 0DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0DG 37 HETNAM 0DG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL 0DG C10 H14 N5 O7 P1 RESIDUE 0DI 48 CONECT C1 4 N1 C2 H1 H1A CONECT F1 1 C19 CONECT N1 3 C1 C4 C14 CONECT O1 1 C5 CONECT CL1 1 C10 CONECT C2 4 C1 N2 H2 H2A CONECT F2 1 C16 CONECT N2 3 C2 C3 C5 CONECT O2 1 C14 CONECT C3 4 N2 C4 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C3 H4 H4A CONECT C5 3 O1 N2 C6 CONECT C6 4 N3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N1 O2 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 F2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 F1 C18 C20 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET 0DI 48 HETNAM 0DI (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzo HETNAM 2 0DI yl)piperazin-1-yl]propan-1-one FORMUL 0DI C20 H20 Cl1 F2 N3 O2 RESIDUE 0DJ 32 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT N7 3 C4 C8 C10 CONECT C8 3 N7 N9 O11 CONECT N9 3 C5 C8 H3 CONECT C10 4 N7 H4 H5 H6 CONECT O11 1 C8 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H10 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N9 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 N20 END HET 0DJ 32 HETNAM 0DJ 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin- HETNAM 2 0DJ 6-yl)benzamide FORMUL 0DJ C14 H12 N4 O2 RESIDUE 0DN 30 CONECT O4 1 C6 CONECT C6 3 O4 N2 N1 CONECT N2 3 C6 C7 H1 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H2 H3 H4 CONECT C9 3 C8 N1 H5 CONECT N1 3 C6 C9 C4 CONECT C4 4 N1 C3 O1 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT O1 2 C4 C1 CONECT C1 4 C2 O1 C5 H11 CONECT C5 4 C1 F1 H12 H13 CONECT F1 1 C5 CONECT H1 1 N2 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 END HET 0DN 30 HETNAM 0DN 5'-deoxy-5'-fluorothymidine FORMUL 0DN C10 H13 F1 N2 O4 RESIDUE 0DO 92 CONECT C1 3 C2 O1 N CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O1' 2 C2 C1' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C N1 HM2 HM3 CONECT N1 3 CM C21 C6 CONECT C21 4 N1 C3 C7 H2 CONECT C3 4 C21 C4 H31 H32 CONECT C4 4 C3 C5 S H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 3 C21 O N2 CONECT O 1 C7 CONECT N11 2 C22 C61 CONECT C22 3 N11 C31 H23 CONECT C31 3 C22 C41 H3 CONECT C41 3 C31 C51 S CONECT C51 3 C41 C61 H5 CONECT C61 3 N11 C51 H6 CONECT S 4 C4 C41 O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT N2 3 C7 C1'1 HN CONECT C1'1 4 N2 C2'1 C3'1 C4'1 CONECT C2'1 4 C1'1 H2'1 H2'2 H2'3 CONECT C3'1 4 C1'1 H3'1 H3'2 H3'3 CONECT C4'1 4 C1'1 H4'1 H4'2 H4'3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C22 CONECT H3 1 C31 CONECT H5 1 C51 CONECT H6 1 C61 CONECT HN 1 N2 CONECT H2'1 1 C2'1 CONECT H2'2 1 C2'1 CONECT H2'3 1 C2'1 CONECT H3'1 1 C3'1 CONECT H3'2 1 C3'1 CONECT H3'3 1 C3'1 CONECT H4'1 1 C4'1 CONECT H4'2 1 C4'1 CONECT H4'3 1 C4'1 END HET 0DO 92 HETNAM 0DO (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenox HETNAM 2 0DO y)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-y HETNAM 3 0DO lsulfonyl)piperidine-2-carboxamide FORMUL 0DO C35 H46 N4 O6 S1 RESIDUE 0DQ 19 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C27 S30 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 C26 N29 CONECT C31 3 C27 C32 C36 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C34 C36 H29 CONECT C36 3 C31 C35 H30 CONECT H25 1 N25 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H2 1 N25 END HET 0DQ 19 HETNAM 0DQ 4-phenyl-1,2,3-thiadiazol-5-amine FORMUL 0DQ C8 H7 N3 S1 RESIDUE 0DS 68 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C11 C1 C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C6 CB1 HA1 CONECT C6 3 CA1 O2 N2 CONECT O2 1 C6 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C6 HN1 HN2 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0DS 68 HETSYN 0DS ICI U24522 HETNAM 0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 0DS yl}-L-leucyl-L-phenylalaninamide FORMUL 0DS C23 H36 N4 O5 RESIDUE 0DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 0DT 36 HETNAM 0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 0DT C10 H15 N2 O8 P1 RESIDUE 0DU 54 CONECT C10 3 C09 C11 C31 CONECT C13 3 C12 C14 C30 CONECT C15 4 C14 N16 C27 H15 CONECT C17 3 N16 O18 C19 CONECT C20 3 C22 C19 CL1 CONECT C22 3 C20 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 N34 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 4 C04 F06 F07 F08 CONECT F06 1 C05 CONECT F07 1 C05 CONECT F08 1 C05 CONECT C09 3 C10 C04 C32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 4 C13 C15 H14 H14A CONECT N16 3 C15 C17 HN16 CONECT O18 1 C17 CONECT C19 3 C17 C20 C25 CONECT CL1 1 C20 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C19 CL2 CONECT CL2 1 C25 CONECT C27 3 C15 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 3 C13 C31 H30 CONECT C31 3 C10 C30 H31 CONECT C32 3 C09 O33 N34 CONECT O33 1 C32 CONECT N34 3 C02 C32 C35 CONECT C35 4 N34 H35 H35A H35B CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET 0DU 54 HETNAM 0DU N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(triflu HETNAM 2 0DU oromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine FORMUL 0DU C24 H19 Cl2 F3 N2 O4 RESIDUE 0DV 76 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 4 CAQ CAR CAN H4 CONECT CAR 4 CAP H5 H6 H7 CONECT CAN 3 CAP CAF CAM CONECT CAF 3 CAN CAE CAG CONECT CAM 4 CAN CAL H8 H9 CONECT CAL 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAL CAO CAD CONECT CAO 4 CAE H12 H13 H14 CONECT CAD 3 CAE CAC H15 CONECT CAC 3 CAD CAK CAB CONECT CAK 4 CAC CAV CAJ H16 CONECT CAV 4 CAK OBH H17 H18 CONECT OBH 2 CAV H19 CONECT CAJ 4 CAK CAI H20 H21 CONECT CAI 4 CAJ CAB H22 H23 CONECT CAB 4 CAC CAI CAA H24 CONECT CAA 4 CAB CAS CAH H25 CONECT CAS 4 CAA H26 H27 H28 CONECT CAH 4 CAA OAU CAG H29 CONECT OAU 2 CAH H30 CONECT CAG 4 CAF CAH O1 H31 CONECT O1 2 CAG C1 CONECT C1 4 O1 O5 C2 H32 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H33 CONECT C6 4 C5 O6 H34 H35 CONECT O6 2 C6 H36 CONECT C4 4 C5 O4 C3 H37 CONECT O4 2 C4 H38 CONECT C3 4 C4 O3 C2 H39 CONECT O3 2 C3 H40 CONECT C2 4 C1 C3 O2 H41 CONECT O2 2 C2 H42 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAP CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAR CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAD CONECT H16 1 CAK CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 OBH CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAI CONECT H23 1 CAI CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAS CONECT H27 1 CAS CONECT H28 1 CAS CONECT H29 1 CAH CONECT H30 1 OAU CONECT H31 1 CAG CONECT H32 1 C1 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 O6 CONECT H37 1 C4 CONECT H38 1 O4 CONECT H39 1 C3 CONECT H40 1 O3 CONECT H41 1 C2 CONECT H42 1 O2 END HET 0DV 76 HETSYN 0DV Fusicoccin H HETNAM 0DV (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)- HETNAM 2 0DV 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0DV ecahydrod icyclopenta[a,d][8]annulen-4-yl alpha-D-gulop HETNAM 4 0DV yranoside FORMUL 0DV C26 H42 O8 RESIDUE 0DX 126 CONECT CAA 4 NCA HAA HAAA HAAB CONECT CAB 4 NCB HAB HABA HABB CONECT OAE 1 CBQ CONECT OAF 1 CBR CONECT OAG 1 CBS CONECT OAH 1 CBT CONECT CAI 3 CBP CBU HAI CONECT CAJ 3 CBO CBV HAJ CONECT CAK 4 CAO CAQ HAK HAKA CONECT CAL 4 CAP CAR HAL HALA CONECT CAM 4 CAS CBK HAM HAMA CONECT CAN 4 CAT CBL HAN HANA CONECT CAO 4 CAK NBM HAO HAOA CONECT CAP 4 CAL NBN HAP HAPA CONECT CAQ 4 CAK NCE HAQ HAQA CONECT CAR 4 CAL NCF HAR HARA CONECT CAS 4 CAM NCG HAS HASA CONECT CAT 4 CAN NCH HAT HATA CONECT CAU 4 CBC NCA HAU HAUA CONECT CAV 4 CBD NCA HAV HAVA CONECT CAW 4 CBE NCB HAW HAWA CONECT CAX 4 CBF NCB HAX HAXA CONECT CAY 4 CBG OCC HAY HAYA CONECT CAZ 4 CBH OCC HAZ HAZA CONECT CBA 4 CBI OCD HBA HBAA CONECT CBB 4 CBJ OCD HBB HBBA CONECT CBC 4 CAU NCE HBC HBCA CONECT CBD 4 CAV NCE HBD HBDA CONECT CBE 4 CAW NCF HBE HBEA CONECT CBF 4 CAX NCF HBF HBFA CONECT CBG 4 CAY NCG HBG HBGA CONECT CBH 4 CAZ NCG HBH HBHA CONECT CBI 4 CBA NCH HBI HBIA CONECT CBJ 4 CBB NCH HBJ HBJA CONECT CBK 4 CAM NCI HBK HBKA CONECT CBL 4 CAN NCJ HBL HBLA CONECT NBM 3 CAO CBO HNBM CONECT NBN 3 CAP CBP HNBN CONECT CBO 3 CAJ NBM CBW CONECT CBP 3 CAI NBN CBX CONECT CBQ 3 OAE CBU NCI CONECT CBR 3 OAF CBV NCJ CONECT CBS 3 OAG CBW NCI CONECT CBT 3 OAH CBX NCJ CONECT CBU 3 CAI CBQ CBY CONECT CBV 3 CAJ CBR CBZ CONECT CBW 3 CBO CBS CBY CONECT CBX 3 CBP CBT CBZ CONECT CBY 3 CBU CBW CBZ CONECT CBZ 3 CBV CBX CBY CONECT NCA 3 CAA CAU CAV CONECT NCB 3 CAB CAW CAX CONECT OCC 2 CAY CAZ CONECT OCD 2 CBA CBB CONECT NCE 3 CAQ CBC CBD CONECT NCF 3 CAR CBE CBF CONECT NCG 3 CAS CBG CBH CONECT NCH 3 CAT CBI CBJ CONECT NCI 3 CBK CBQ CBS CONECT NCJ 3 CBL CBR CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN END HET 0DX 126 HETNAM 0DX 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bi HETNAM 2 0DX s[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthrolin HETNAM 3 0DX e-1,3,6,8(2H,7H)-tetrone FORMUL 0DX C44 H66 N10 O6 RESIDUE 0DY 55 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 ND2 CONECT OD1 1 CG1 CONECT ND2 3 CG1 HD24 HD25 CONECT N2 3 C2 CB2 HN1 CONECT CB2 4 N2 CG2 HB11 HB22 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD14 CONECT CE1 3 CD11 CZ HC11 CONECT CD21 3 CG2 CE2 HC21 CONECT CE2 3 CD21 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD24 1 ND2 CONECT HD25 1 ND2 CONECT HN1 1 N2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HD14 1 CD11 CONECT HC11 1 CE1 CONECT HC21 1 CD21 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET 0DY 55 HETSYN 0DY HONH-iBM-Asn-NHBn(m-NH2) HETNAM 0DY N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4- HETNAM 2 0DY methylpentanoyl]-L-aspartamide FORMUL 0DY C18 H27 N5 O5 RESIDUE 0E0 39 CONECT C1 3 N2 C7 C16 CONECT N2 3 C1 C3 H20 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C20 CONECT C6 3 C5 C7 C17 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 O9 H2 H3 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 C16 H4 CONECT C11 4 C10 C12 C13 C15 CONECT C12 4 C11 H5 H6 H7 CONECT C13 4 C11 O14 H8 H9 CONECT O14 2 C13 H10 CONECT C15 4 C11 H11 H12 H13 CONECT C16 4 C1 C10 H14 H15 CONECT C17 3 C6 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C5 C19 H19 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 O14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 N2 END HET 0E0 39 HETNAM 0E0 (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahyd HETNAM 2 0E0 ro-6H-pyrano[4,3-c]isoquinolin-6-one FORMUL 0E0 C16 H19 N1 O3 RESIDUE 0E1 30 CONECT C1 3 C2 C4 C8 CONECT C2 2 C1 N3 CONECT N3 1 C2 CONECT C4 3 C1 C5 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 C16 CONECT N7 2 C6 C8 CONECT C8 3 C1 N7 O9 CONECT O9 2 C8 H2 CONECT C10 4 C5 O11 H3 H4 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C16 H5 CONECT C13 4 C12 C14 C15 H6 CONECT C14 4 C13 H7 H8 H9 CONECT C15 4 C13 H10 H11 H12 CONECT C16 4 C6 C12 H13 H14 CONECT H1 1 C4 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H2 1 O9 END HET 0E1 30 HETNAM 0E1 (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4, HETNAM 2 0E1 3-b]pyridine-3-carbonitrile FORMUL 0E1 C12 H14 N2 O2 RESIDUE 0E5 23 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C19 O3 CONECT C4 4 C3 H6 H7 H8 CONECT N1 3 C19 H30 H10 CONECT C19 4 C3 N1 C20 H31 CONECT C20 3 C19 O6 OXT CONECT O6 1 C20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H30 1 N1 CONECT H31 1 C19 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT CONECT H10 1 N1 CONECT O3 2 C3 H9 CONECT H9 1 O3 END HET 0E5 23 HETNAM 0E5 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid FORMUL 0E5 C6 H13 N1 O3 RESIDUE 0E6 69 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N3 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C21 3 O21 C31 C11 CONECT O21 1 C21 CONECT C31 4 C21 N3 C41 H3 CONECT N3 3 C C31 HN32 CONECT C41 4 C31 O' H411 H42 CONECT O' 2 C41 C' CONECT C' 4 O' C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 4 C21 CL H11 H12 CONECT CL 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT HN32 1 N3 CONECT H411 1 C41 CONECT H42 1 C41 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H12 1 C11 END HET 0E6 69 HETSYN 0E6 benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone HETNAM 0E6 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-( HETNAM 2 0E6 benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl] HETNAM 3 0E6 amino}met haniminium FORMUL 0E6 C25 H33 Cl1 N5 O5 1+ RESIDUE 0E7 78 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB21 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG2 OG1 HB CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT OG1 2 CB2 HG1 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG1 HBC1 HBC2 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE11 HD12 CONECT CD21 3 CG1 CE21 HD22 CONECT CE11 3 CD11 CZ2 HE11 CONECT CE21 3 CD21 CZ2 HE21 CONECT CZ2 3 CE11 CE21 HZ1 CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HN2 1 N2 CONECT HA4 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD12 1 CD11 CONECT HD22 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0E7 78 HETSYN 0E7 BMS-183507 HETNAM 0E7 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-a HETNAM 2 0E7 llothreonyl-L-phenylalaninate FORMUL 0E7 C28 H38 N6 O6 RESIDUE 0E8 84 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 4 O CA C21 HC CONECT O 2 C4 HO CONECT CA 4 C4 N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C21 C31 HN1 CONECT C21 4 C4 N1 H221 H231 CONECT C31 4 N1 C5 H321 H331 CONECT C5 4 C31 O3 CA1 HC1 CONECT O3 2 C5 HO1 CONECT CA1 4 C5 N2 CB1 HA1 CONECT N2 3 CA1 C6 H1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT O11 1 C6 CONECT C6 3 N2 O11 O21 CONECT O21 2 C6 CT1 CONECT CT1 4 O21 C11 C22 C32 CONECT C11 4 CT1 H111 H121 H131 CONECT C22 4 CT1 H211 H222 H232 CONECT C32 4 CT1 H311 H322 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HC 1 C4 CONECT HO 1 O CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N1 CONECT H221 1 C21 CONECT H231 1 C21 CONECT H321 1 C31 CONECT H331 1 C31 CONECT HC1 1 C5 CONECT HO1 1 O3 CONECT HA1 1 CA1 CONECT H1 1 N2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H131 1 C11 CONECT H211 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT H311 1 C32 CONECT H322 1 C32 CONECT H332 1 C32 END HET 0E8 84 HETSYN 0E8 BMS-182193 HETNAM 0E8 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutan HETNAM 2 0E8 e-4,2-diyl]}biscarbamate FORMUL 0E8 C30 H45 N3 O6 RESIDUE 0E9 106 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C11 4 C21 C1A H11 H12 CONECT C21 4 C11 N2 C31 H2 CONECT N2 3 C C21 HN22 CONECT C31 4 C21 O3 C41 H3 CONECT O3 2 C31 HO3 CONECT C41 4 C31 N4 C51 H4 CONECT N4 3 C41 C9 HN42 CONECT C51 4 C41 C1B H511 H52 CONECT C1A 3 C11 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C51 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N1 3 CA1 C12 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 N4 CA1 O4 CONECT O4 1 C9 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT C12 3 N1 O11 O21 CONECT O11 1 C12 CONECT O21 2 C12 C22 CONECT C22 4 O21 C32 H211 H221 CONECT C32 3 C22 C42 C81 CONECT C42 3 C32 C52 H411 CONECT C52 3 C42 C61 H512 CONECT C61 3 C52 C71 H611 CONECT C71 3 C61 C81 H711 CONECT C81 3 C32 C71 H811 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C21 CONECT HN22 1 N2 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H4 1 C41 CONECT HN42 1 N4 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H411 1 C42 CONECT H512 1 C52 CONECT H611 1 C61 CONECT H711 1 C71 CONECT H811 1 C81 END HET 0E9 106 HETSYN 0E9 A-74704 HETNAM 0E9 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1- HETNAM 2 0E9 methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-tria HETNAM 3 0E9 zatridec-1-yl]carbamate FORMUL 0E9 C43 H52 N4 O7 RESIDUE 0EA 29 CONECT O1 2 C5 H2 CONECT C5 3 O1 C6 C7 CONECT C6 3 C5 C10 H9 CONECT C7 3 C5 O5 C8 CONECT O5 2 C7 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C6 C9 C11 CONECT C11 4 C10 O8 C12 H13 CONECT O8 2 C11 H14 CONECT C12 4 C11 N6 C14 H15 CONECT N6 3 C12 C13 H16 CONECT C13 4 N6 H18 H19 H20 CONECT C14 3 C12 O3 OXT CONECT O3 1 C14 CONECT H9 1 C6 CONECT H10 1 O5 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C11 CONECT H14 1 O8 CONECT H15 1 C12 CONECT H16 1 N6 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H2 1 O1 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 0EA 29 HETNAM 0EA (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine FORMUL 0EA C10 H13 N1 O5 RESIDUE 0EC 40 CONECT C1 3 N2 N6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N5 N6 CONECT N5 3 C5 HN5 HN5A CONECT N6 2 C1 C5 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 C8A CONECT C9 3 C8 O9 C10 CONECT O9 2 C9 C9A CONECT C10 3 C4 C9 H10 CONECT N11 3 C1 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C8A 4 O8 H8A H8AA H8AB CONECT C9A 4 O9 H9A H9AA H9AB CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT HN5A 1 N5 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H9A 1 C9A CONECT H9AA 1 C9A CONECT H9AB 1 C9A END HET 0EC 40 HETNAM 0EC 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine FORMUL 0EC C14 H19 N5 O2 RESIDUE 0ED 92 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD N1 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 CG CA1 H1 CONECT CA1 4 N1 C CB1 HA CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H2 CONECT CA2 4 N2 C9 CB2 HA3 CONECT C9 3 CA2 O3 N2' CONECT O3 1 C9 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD1 CONECT CD21 3 CG2 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H31 H32 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H511 H52 CONECT C61 4 O11 C51 H611 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C9 C2' HN21 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H211 1 C21 CONECT H221 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H611 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0ED 92 HETNAM 0ED N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl] HETNAM 2 0ED -L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide FORMUL 0ED C33 H47 N5 O7 RESIDUE 0EF 64 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 H1 CONECT CA2 4 N2 CB2 NHO HA2 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 3 CB2 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA2 C6 HN CONECT C6 3 NHO O4 OXT CONECT O4 1 C6 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET 0EF 64 HETSYN 0EF N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BE HETSYN 2 0EF NZOYL HYDROXYLAMINE HETNAM 0EF N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamin HETNAM 2 0EF o)-2-phenylethyl]-L-prolinamide FORMUL 0EF C22 H32 N4 O6 RESIDUE 0EG 59 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG1 CG2 HB CONECT CG1 4 CB2 HG11 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT B 3 CA2 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0EG 59 HETSYN 0EG N-tert-butyloxycarbonylalanylprolylvaline boronic acid HETNAM 0EG N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxybo HETNAM 2 0EG ranyl)-2-methylpropyl]-L-prolinamide FORMUL 0EG C17 H32 B1 N3 O6 RESIDUE 0EH 34 CONECT OAD 1 CAE CONECT CAE 3 OAD CAF O1 CONECT CAF 4 CAE CAA CAB NAC CONECT CAA 4 CAF H2 H3 H4 CONECT CAB 4 CAF CAO H5 H6 CONECT NAC 3 CAF H7 H8 CONECT CAO 4 CAB CAP H10 H11 CONECT CAP 4 CAO CAQ H12 H13 CONECT CAQ 4 CAP CAR H14 H15 CONECT CAR 4 CAQ CAS H16 H17 CONECT CAS 4 CAR CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT CONECT O1 2 CAE H1 CONECT H1 1 O1 END HET 0EH 34 HETNAM 0EH (2R)-2-amino-2-methylnonanoic acid FORMUL 0EH C10 H21 N1 O2 RESIDUE 0EI 84 CONECT N1 2 C4 N2 CONECT C2 3 C3 C1 H1 CONECT N3 3 C15 C8 H2 CONECT C4 3 N1 C13 C3 CONECT N4 2 C19 C26 CONECT C5 3 C6 C10 N2 CONECT C6 3 C5 C7 H3 CONECT F 1 C23 CONECT C23 3 F C22 C24 CONECT C22 3 C23 C21 H4 CONECT C21 3 C22 C20 H5 CONECT C24 3 C23 C25 H6 CONECT C25 3 C24 C20 H7 CONECT C20 3 C21 C25 C19 CONECT C19 3 N4 C20 C18 CONECT C26 3 N4 S N5 CONECT S 2 C26 C27 CONECT C27 4 S H8 H9 H10 CONECT N5 3 C26 C28 C18 CONECT C28 4 N5 H11 H12 H13 CONECT C18 3 C19 N5 C17 CONECT C17 3 C18 C16 C29 CONECT C16 3 C17 C15 H14 CONECT C29 3 C17 C30 H15 CONECT C30 3 C29 N6 H16 CONECT N6 2 C30 C15 CONECT C15 3 N3 C16 N6 CONECT C8 3 N3 C7 C9 CONECT C7 3 C6 C8 H17 CONECT C9 3 C8 C10 H18 CONECT C10 3 C5 C9 C11 CONECT N2 2 N1 C5 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 3 C4 C12 C14 CONECT C3 3 C2 C4 H23 CONECT C14 3 C13 C1 H24 CONECT C1 3 C2 C14 N CONECT N 3 C1 C H25 CONECT C 3 N O C31 CONECT O 1 C CONECT C31 4 C C32 H26 H27 CONECT C32 4 C31 C33 H28 H29 CONECT C33 4 C32 N7 H30 H31 CONECT N7 3 C33 C35 C34 CONECT C35 4 N7 H33 H34 H35 CONECT C34 4 N7 H36 H37 H38 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C22 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C25 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C16 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C3 CONECT H24 1 C14 CONECT H25 1 N CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C35 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C34 END HET 0EI 84 HETNAM 0EI 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-m HETNAM 2 0EI ethyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino HETNAM 3 0EI ]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanami HETNAM 4 0EI de FORMUL 0EI C36 H37 F1 N8 O1 S1 RESIDUE 0EJ 59 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 CA5 CONECT O16 2 C6 PA6 CONECT O21 2 PA1 HO21 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 CA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O36 2 PA6 HO36 CONECT O41 1 PA1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PB5 HO45 CONECT O46 1 PA6 CONECT O55 2 PB5 HO55 CONECT O65 1 PB5 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT CA5 3 O15 O25 CB5 CONECT PA6 4 O16 O26 O36 O46 CONECT CB5 4 CA5 PB5 HB5 HB5A CONECT PB5 4 O45 O55 O65 CB5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 CONECT HO31 1 O31 CONECT HO36 1 O36 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT HO45 1 O45 CONECT HO55 1 O55 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 END HET 0EJ 59 HETNAM 0EJ (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosp HETNAM 2 0EJ honooxy)cyclohexyl]oxy}ethyl)phosphonic acid FORMUL 0EJ C8 H20 O25 P6 RESIDUE 0EK 145 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N11 HM1 HM2 CONECT N11 3 CM CB21 C6 CONECT CB21 4 N11 CG21 HB23 HB24 CONECT CG21 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG21 HD31 HD32 HD33 CONECT CD4 4 CG21 HD41 HD42 HD43 CONECT C6 3 N11 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3 CD12 CZ2 HE14 CONECT CE22 3 CD23 CZ2 HE25 CONECT CZ2 3 CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB23 1 CB21 CONECT HB24 1 CB21 CONECT HG2 1 CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1 CD12 CONECT HD25 1 CD23 CONECT HE14 1 CE13 CONECT HE25 1 CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EK 145 HETSYN 0EK CP-69,799 HETNAM 0EK 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phe HETNAM 2 0EK nylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4- HETNAM 3 0EK cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L- HETNAM 4 0EK norleucyl-L-phenylalanine FORMUL 0EK C50 H77 N9 O9 2+ RESIDUE 0EL 146 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C6 HA21 CONECT CB21 4 CA21 CG21 HB23 HB24 CONECT CG21 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG21 HD31 HD32 HD33 CONECT CD4 4 CG21 HD41 HD42 HD43 CONECT C6 3 CA21 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3 CD12 CZ2 HE14 CONECT CE22 3 CD23 CZ2 HE25 CONECT CZ2 3 CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1 CA21 CONECT HB23 1 CB21 CONECT HB24 1 CB21 CONECT HG2 1 CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1 CD12 CONECT HD25 1 CD23 CONECT HE14 1 CE13 CONECT HE25 1 CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EL 146 HETNAM 0EL 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-p HETNAM 2 0EL henylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}- HETNAM 3 0EL 6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-no HETNAM 4 0EL rleucylphenylalanine FORMUL 0EL C51 H78 N8 O9 2+ RESIDUE 0EM 98 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 P HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 HD12 HD13 HD14 CONECT CD22 4 CG2 HD22 HD23 HD24 CONECT P 4 CA2 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C6 HM1 HM2 CONECT C6 3 CM O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 HN2 CONECT CA3 4 N3 CB3 HA11 HA21 CONECT CB3 4 CA3 CG11 CG21 HB CONECT CG11 4 CB3 CD12 HG11 HG12 CONECT CG21 4 CB3 HG21 HG22 HG23 CONECT CD12 4 CG11 HD15 HD25 HD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD14 1 CD11 CONECT HD22 1 CD22 CONECT HD23 1 CD22 CONECT HD24 1 CD22 CONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N3 CONECT HA11 1 CA3 CONECT HA21 1 CA3 CONECT HB 1 CB3 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HD15 1 CD12 CONECT HD25 1 CD12 CONECT HD3 1 CD12 END HET 0EM 98 HETSYN 0EM PD-130,328 HETNAM 0EM N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-h HETNAM 2 0EM ydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phospho HETNAM 3 0EM ryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alanin HETNAM 4 0EM amide FORMUL 0EM C32 H52 N6 O7 P1 1+ RESIDUE 0EN 63 CONECT O1 1 C1 CONECT C1 3 O1 C4 N1 CONECT C4 3 C1 C5 O3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 O3 H3 CONECT O3 2 C4 C7 CONECT N1 3 C1 C8 C2 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C14 C12 CONECT C14 4 C11 C15 C16 C17 CONECT C15 4 C14 H6 H7 H8 CONECT C16 4 C14 H9 H10 H11 CONECT C17 4 C14 H12 H13 H14 CONECT C12 3 C11 C13 H15 CONECT C13 3 C8 C12 H16 CONECT C2 4 N1 C3 C18 H17 CONECT C3 3 C2 N2 O2 CONECT N2 3 C3 C23 H18 CONECT C23 4 N2 C24 C25 C26 CONECT C24 4 C23 H19 H20 H21 CONECT C25 4 C23 H22 H23 H24 CONECT C26 4 C23 H25 H26 H27 CONECT O2 1 C3 CONECT C18 3 C2 C19 C22 CONECT C19 3 C18 C20 H28 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 N3 H30 CONECT N3 2 C21 C22 CONECT C22 3 C18 N3 H31 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C2 CONECT H18 1 N2 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C22 END HET 0EN 63 HETNAM 0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl HETNAM 2 0EN ]-N-(4-tert-butylphenyl)furan-2-carboxamide FORMUL 0EN C26 H31 N3 O3 RESIDUE 0EO 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 3 O11 CA1 N1 CONECT O11 1 C4 CONECT CA1 4 C4 CM HA1 HA2 CONECT CM 4 CA1 CH HM HM1 CONECT CH 4 CM OH CA HCH CONECT OH 2 CH HO1 CONECT CA 4 CH N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA2 H1 CONECT CA2 4 N1 CB1 CH1 HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH1 4 CA2 OH1 CM1 HH CONECT OH1 2 CH1 HO CONECT CM1 4 CH1 C5 HM11 HM2 CONECT C5 3 CM1 O N2 CONECT O 1 C5 CONECT N2 3 C5 CA3 H2 CONECT CA3 4 N2 C6 CB2 HA4 CONECT C6 3 CA3 O3 OXT CONECT O3 1 C6 CONECT CB2 4 CA3 CG2 HB22 HB32 CONECT CG2 4 CB2 CD12 CD22 HG1 CONECT CD12 4 CG2 HD11 HD14 HD15 CONECT CD22 4 CG2 HD21 HD24 HD25 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH 1 CH CONECT HO1 1 OH CONECT HM1 1 CM CONECT HA2 1 CA1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH1 CONECT HO 1 OH1 CONECT HM11 1 CM1 CONECT HM2 1 CM1 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG2 CONECT HD11 1 CD12 CONECT HD14 1 CD12 CONECT HD15 1 CD12 CONECT HD21 1 CD22 CONECT HD24 1 CD22 CONECT HD25 1 CD22 CONECT HXT 1 OXT END HET 0EO 100 HETSYN 0EO PD125754 HETNAM 0EO (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylp HETNAM 2 0EO ropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexano HETNAM 3 0EO yl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentano HETNAM 4 0EO ic acid FORMUL 0EO C34 H55 N3 O8 RESIDUE 0ER 37 CONECT C14 3 C13 C15 O23 CONECT C5 4 O4 H1 H2 H3 CONECT C6 3 C8 C1 O7 CONECT C11 3 C10 C13 O12 CONECT C8 3 C6 C9 C10 CONECT C9 4 C8 H4 H5 H6 CONECT C10 3 C11 C8 H7 CONECT C13 3 C14 C11 C1 CONECT C1 3 C6 C13 C2 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O17 CONECT C18 3 C16 C19 H8 CONECT C19 3 C18 C20 H9 CONECT C2 3 C1 O3 O4 CONECT C20 3 C19 C21 H10 CONECT C21 3 C15 C20 O22 CONECT O12 2 C11 H11 CONECT O17 2 C16 H12 CONECT O22 2 C21 H13 CONECT O23 1 C14 CONECT O3 1 C2 CONECT O4 2 C5 C2 CONECT O7 2 C6 H14 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 O12 CONECT H12 1 O17 CONECT H13 1 O22 CONECT H14 1 O7 END HET 0ER 37 HETNAM 0ER methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6 HETNAM 2 0ER -bis(oxidanyl)benzoate FORMUL 0ER C16 H14 O7 RESIDUE 0ET 118 CONECT S1 2 C2 CP CONECT C2 4 S1 C3 H1 H2 CONECT C3 4 C2 N4 H3 H4 CONECT N4 3 C3 C5 H5 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C9 H10 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT CP 4 S1 C1M H11 H12 CONECT C10 4 C9 O10 C11 H13 CONECT O10 2 C10 H14 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H15 H16 CONECT C13 4 C11 H17 H18 H19 CONECT C14 4 C11 H20 H21 H22 CONECT N1A 2 C2A C6A CONECT O1A 2 P1A H23 CONECT P1A 4 O1A O2A O3A O5X CONECT C1M 4 CP O1M C2M H24 CONECT O1M 2 C1M H25 CONECT C1X 4 C2X O4X N9A H26 CONECT C2A 3 N1A N3A H27 CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 4 C1M C3M H28 H29 CONECT C2X 4 C1X O2X C3X H30 CONECT O2X 2 C2X H31 CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H32 H33 CONECT C3X 4 C2X O3X C4X H34 CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A H35 CONECT C4M 4 C3M C5M H36 H57 CONECT C4X 4 C3X O4X C5X H37 CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5M 4 C4M C6M H38 H58 CONECT C5X 4 C4X O5X H39 H40 CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H41 H42 CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H43 H44 CONECT N7A 2 C5A C8A CONECT O7A 2 P3X H45 CONECT C7M 4 C6M C8M H46 H47 CONECT C8A 3 N7A N9A H48 CONECT O8A 1 P3X CONECT C8M 4 C7M C9M H49 H50 CONECT N9A 3 C1X C4A C8A CONECT O9A 2 P3X H51 CONECT C9M 4 C8M CAM H52 H53 CONECT CAM 4 C9M H54 H55 H56 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 N4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 N8 CONECT H11 1 CP CONECT H12 1 CP CONECT H13 1 C10 CONECT H14 1 O10 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 O1A CONECT H24 1 C1M CONECT H25 1 O1M CONECT H26 1 C1X CONECT H27 1 C2A CONECT H28 1 C2M CONECT H29 1 C2M CONECT H30 1 C2X CONECT H31 1 O2X CONECT H32 1 C3M CONECT H33 1 C3M CONECT H34 1 C3X CONECT H35 1 O4A CONECT H36 1 C4M CONECT H37 1 C4X CONECT H38 1 C5M CONECT H39 1 C5X CONECT H40 1 C5X CONECT H41 1 N6A CONECT H42 1 N6A CONECT H43 1 C6M CONECT H44 1 C6M CONECT H45 1 O7A CONECT H46 1 C7M CONECT H47 1 C7M CONECT H48 1 C8A CONECT H49 1 C8M CONECT H50 1 C8M CONECT H51 1 O9A CONECT H52 1 C9M CONECT H53 1 C9M CONECT H54 1 CAM CONECT H55 1 CAM CONECT H56 1 CAM CONECT H57 1 C4M CONECT H58 1 C5M END HET 0ET 118 HETSYN 0ET undecan-2-one-CoA HETNAM 0ET [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0ET phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0ET -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0ET idene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]p HETNAM 5 0ET ropyl]amino]butyl] hydrogen phosphate FORMUL 0ET C32 H58 N7 O17 P3 S1 RESIDUE 0EU 72 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 2 C6 C8 CONECT C8 3 S7 N9 C14 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C35 HN11 CONECT C14 3 C1 C8 C15 CONECT C15 3 C14 N15 O15 CONECT N15 3 C15 C16 C18 CONECT O15 1 C15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C20 H17 H17A CONECT C18 4 N15 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C17 C19 N20 H20 CONECT N20 3 C20 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 N20 C25 H24 H24A CONECT C25 4 C23 C24 C26 C28 CONECT C26 3 C25 O26 O27 CONECT O26 1 C26 CONECT O27 2 C26 C29 CONECT C28 4 C25 C29 H28 H28A CONECT C29 4 O27 C28 C30 C31 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C35 4 N11 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0EU 72 HETNAM 0EU 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5] HETNAM 2 0EU dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl] HETNAM 3 0EU -3-ethylurea FORMUL 0EU C27 H36 N4 O4 S1 RESIDUE 0EV 65 CONECT C1 4 N1 H1 H2 C14 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 C20 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT C14 4 C1 C15 C19 H4 CONECT C15 4 C14 C16 H13 H17 CONECT C16 4 C15 C17 H18 H19 CONECT C17 4 C16 C18 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C14 C18 H24 H25 CONECT C20 4 C13 C21 H26 H27 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C24 C26 H31 CONECT C26 3 C21 C25 H32 CONECT H4 1 C14 CONECT H13 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C26 END HET 0EV 65 HETNAM 0EV 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl) HETNAM 2 0EV amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EV C26 H32 N6 O1 RESIDUE 0EW 58 CONECT C1 4 S C H1 H2 CONECT C2 4 C3 C4 C8 S CONECT C3 4 C2 H3 H4 H5 CONECT C4 4 C2 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 C9 N CONECT N1 3 C8 H10 H11 CONECT N2 3 C11 C15 H12 CONECT N3 2 C21 C16 CONECT O1 1 S CONECT C7 4 C6 F H13 H14 CONECT C8 3 C2 N1 N CONECT C9 3 C6 C10 C14 CONECT C10 3 C9 C11 H15 CONECT C11 3 N2 C10 C12 CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C9 C13 F1 CONECT C15 3 N2 O2 C16 CONECT O2 1 C15 CONECT F3 1 C19 CONECT C19 4 F3 O3 F2 O4 CONECT O3 2 C19 C18 CONECT F2 1 C19 CONECT O4 2 C19 C20 CONECT C20 3 O4 C18 C21 CONECT C18 3 O3 C20 C17 CONECT C17 3 C18 C16 H18 CONECT C21 3 N3 C20 H19 CONECT C16 3 N3 C15 C17 CONECT F1 1 C14 CONECT F 1 C7 CONECT N 2 C6 C8 CONECT S 4 C1 C2 O1 O CONECT O 1 S CONECT C 4 C1 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 N2 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C10 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C17 CONECT H19 1 C21 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 0EW 58 HETNAM 0EW N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethy HETNAM 2 0EW l)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophe HETNAM 3 0EW nyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carb HETNAM 4 0EW oxamide FORMUL 0EW C22 H22 F4 N4 O5 S1 RESIDUE 0EX 61 CONECT N1 3 C3 C17 H1 CONECT C3 3 N1 C2 C16 CONECT C2 3 C3 C4 H2 CONECT C4 3 C2 C5 C19 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 C7 C16 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 N2 H5 H6 CONECT N2 3 C8 C9 H7 CONECT C9 4 N2 C10 H9 H10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C3 C6 N3 CONECT N3 2 C16 C17 CONECT C17 3 N1 N3 N4 CONECT N4 3 C17 C1 H17 CONECT C1 4 N4 H18 H19 C20 CONECT N5 2 C5 C18 CONECT C18 3 N5 N6 N7 CONECT N6 3 C18 H21 H22 CONECT N7 3 C18 C19 H23 CONECT C19 3 C4 N7 O1 CONECT O1 1 C19 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 N2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N4 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 N7 CONECT C20 4 C1 C21 H8 H16 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C24 C26 H26 CONECT C26 3 C21 C25 H27 CONECT H8 1 C20 CONECT H16 1 C20 CONECT H20 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C26 END HET 0EX 61 HETNAM 0EX 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amin HETNAM 2 0EX o]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EX C26 H27 N7 O1 RESIDUE 0EY 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT C7 4 C8 N1 H3 H4 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H5 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H6 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H7 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C1' C3' O2' H14 CONECT O2' 2 C2' H15 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 C1' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O5' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' END HET 0EY 38 HETNAM 0EY 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0EY methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0EY C12 H15 N5 O6 RESIDUE 0EZ 91 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OXT CM HC CONECT OXT 2 C4 HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM2 HM3 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 OH CONECT OH 2 CZ1 C8 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG11 CG2 HB CONECT CG11 4 CB2 CD12 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT CD12 4 CG11 HD12 HD13 HD14 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD12 CONECT HD13 1 CD12 CONECT HD14 1 CD12 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 END HET 0EZ 91 HETNAM 0EZ tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[ HETNAM 2 0EZ (1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[ HETNAM 3 0EZ 11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]c HETNAM 4 0EZ arbamate FORMUL 0EZ C33 H48 N4 O6 RESIDUE 0F0 66 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 C09 CONECT N08 2 C07 C12 CONECT C09 3 C07 C10 H5 CONECT C10 3 C09 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N08 N11 N13 CONECT N13 3 C12 C14 H7 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C19 H9 CONECT C17 3 C14 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 N29 CONECT C28 3 C23 C27 H16 CONECT N29 3 C27 C30 H17 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C32 C34 H20 H30 CONECT C34 4 C33 N35 H21 H22 CONECT N35 3 C34 C36 C37 CONECT C36 4 N35 H24 H25 H26 CONECT C37 4 N35 H27 H28 H29 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 N29 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C33 END HET 0F0 66 HETNAM 0F0 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin- HETNAM 2 0F0 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide FORMUL 0F0 C28 H29 N7 O2 RESIDUE 0F1 18 CONECT CL1 1 C2 CONECT C2 3 CL1 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 C8 CONECT C8 3 C5 CL2 C7 CONECT CL2 1 C8 CONECT S 2 C4 C7 CONECT C7 3 C8 S C9 CONECT C9 3 C7 O1 O2 CONECT O1 2 C9 H4 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 O1 END HET 0F1 18 HETNAM 0F1 3,6-dichloro-1-benzothiophene-2-carboxylic acid FORMUL 0F1 C9 H4 Cl2 O2 S1 RESIDUE 0F2 62 CONECT CAN 4 CAO NAM H1 H2 CONECT CAO 4 CAN OAP H3 H4 CONECT OAP 2 CAO CAQ CONECT CAQ 4 OAP CAR H5 H6 CONECT CAR 4 CAQ NAM H7 H8 CONECT NAM 3 CAN CAR CAL CONECT CAL 4 NAM CAK H10 H11 CONECT CAK 4 CAL OAJ H12 H13 CONECT OAJ 2 CAK CAD CONECT CAD 3 OAJ CAA CAE CONECT CAA 3 CAD CAB H14 CONECT CAB 3 CAA CAS CAC CONECT CAS 4 CAB CBB CBC OBF CONECT CBB 4 CAS CBD H15 H16 CONECT CBD 4 CBB H17 H18 H19 CONECT CBC 4 CAS CBE H20 H21 CONECT CBE 4 CBC H22 H23 H24 CONECT OBF 2 CAS H25 CONECT CAC 3 CAB CAF H26 CONECT CAF 3 CAC NAG CAE CONECT NAG 3 CAF CAH H27 CONECT CAE 3 CAD CAF CAI CONECT CAI 3 CAE CAH H28 CONECT CAH 3 NAG CAI CAT CONECT CAT 3 CAH CAW NAU CONECT CAW 3 CAT S1 CAX CONECT S1 2 CAW CAZ CONECT CAZ 3 S1 CAY H29 CONECT CAY 3 CAZ CAX H30 CONECT CAX 3 CAW CAY NAV CONECT NAV 3 CAX NAU H31 CONECT NAU 2 CAT NAV CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAR CONECT H8 1 CAR CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAA CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CBD CONECT H18 1 CBD CONECT H19 1 CBD CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 OBF CONECT H26 1 CAC CONECT H27 1 NAG CONECT H28 1 CAI CONECT H29 1 CAZ CONECT H30 1 CAY CONECT H31 1 NAV END HET 0F2 62 HETNAM 0F2 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyr HETNAM 2 0F2 azol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol FORMUL 0F2 C24 H30 N4 O3 S1 RESIDUE 0F3 24 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 S2 H7 CONECT S2 4 N2 O3 O4 N3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H8 H9 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 N2 CONECT H8 1 N3 CONECT H9 1 N3 END HET 0F3 24 HETNAM 0F3 4-(sulfamoylamino)benzenesulfonamide FORMUL 0F3 C6 H9 N3 O4 S2 RESIDUE 0F4 57 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C38 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C38 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 C15 C37 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 C37 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C36 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 C36 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C23 C26 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N34 H33 CONECT N34 3 C30 C33 HN34 CONECT C36 3 C20 C24 H36 CONECT C37 3 C14 C18 H37 CONECT C38 3 C5 C9 H38 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN34 1 N34 END HET 0F4 57 HETNAM 0F4 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dih HETNAM 2 0F4 ydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl) HETNAM 3 0F4 phenyl]urea FORMUL 0F4 C27 H20 F3 N5 O2 RESIDUE 0F5 49 CONECT C10 3 C12 C08 H1 CONECT C13 3 C14 C12 H2 CONECT C15 3 O19 N16 C14 CONECT C17 3 N16 O20 S18 CONECT C21 4 C22 C26 N28 H4 CONECT C22 4 C21 C23 H5 H6 CONECT C24 4 C23 N27 C25 H7 CONECT C26 4 C21 C25 H8 H9 CONECT O19 1 C15 CONECT N16 3 C15 C17 H10 CONECT O20 1 C17 CONECT S18 2 C17 C14 CONECT C14 3 C13 C15 S18 CONECT C12 3 C10 C13 C11 CONECT C11 3 C12 C07 H11 CONECT C08 3 C10 C09 H12 CONECT C09 3 C08 C07 H13 CONECT C07 3 C11 C09 C03 CONECT C03 3 C07 N02 C01 CONECT N02 2 C03 C04 CONECT C01 3 C03 N05 H14 CONECT N05 2 C01 C06 CONECT C06 3 N05 C04 H15 CONECT C04 3 N02 C06 N28 CONECT N28 3 C21 C04 H16 CONECT C23 4 C22 C24 H17 H18 CONECT N27 3 C24 H19 H20 CONECT C25 4 C24 C26 H22 H23 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 N16 CONECT H11 1 C11 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C01 CONECT H15 1 C06 CONECT H16 1 N28 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 N27 CONECT H20 1 N27 CONECT H22 1 C25 CONECT H23 1 C25 END HET 0F5 49 HETNAM 0F5 (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-y HETNAM 2 0F5 l]phenyl]methylidene]-1,3-thiazolidine-2,4-dione FORMUL 0F5 C20 H21 N5 O2 S1 RESIDUE 0F7 72 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD14 HD15 HD16 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 H11 CONECT CA2 4 N2 CC CB2 HA2 CONECT CC 3 CA2 O4 CD CONECT O4 1 CC CONECT CB2 4 CA2 CG3 HB21 HB1 CONECT CG3 4 CB2 F1 F2 HG1 CONECT F1 1 CG3 CONECT F2 1 CG3 CONECT CD 3 CC OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB1 1 CB2 CONECT HG1 1 CG3 CONECT HE1 1 OE1 END HET 0F7 72 HETNAM 0F7 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxyc HETNAM 2 0F7 arbonyl)-3,3-difluoropropyl]-L-leucinamide FORMUL 0F7 C25 H35 F2 N3 O7 RESIDUE 0F9 20 CONECT CAC 3 CAD CAB H1 CONECT CAD 3 CAC NAE H2 CONECT NAE 3 CAD NAF H3 CONECT NAF 2 NAE CAB CONECT CAB 3 CAC NAF CAA CONECT CAA 3 CAB CAK CAG CONECT CAK 3 CAA CAJ H4 CONECT CAJ 3 CAK CL1 CAI CONECT CL1 1 CAJ CONECT CAI 3 CAJ CAH H5 CONECT CAH 3 CAI CAG H6 CONECT CAG 3 CAA CAH OAM CONECT OAM 2 CAG H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 NAE CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAH CONECT H7 1 OAM END HET 0F9 20 HETNAM 0F9 4-chloro-2-(1H-pyrazol-3-yl)phenol FORMUL 0F9 C9 H7 Cl1 N2 O1 RESIDUE 0FA 28 CONECT C 3 O N1 CA CONECT N 3 P CA HN CONECT O 1 C CONECT P 4 N O1 O2 O3 CONECT N1 3 C HN1 HN1A CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET 0FA 28 HETNAM 0FA N~2~-phosphono-L-leucinamide FORMUL 0FA C6 H15 N2 O4 P1 RESIDUE 0FG 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 H21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C11 N2 H11 H2A CONECT N2 3 C1 C7 HN2 CONECT F 1 C4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H21 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C7 CONECT H2A 1 C7 CONECT HN2 1 N2 END HET 0FG 56 HETNAM 0FG D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide FORMUL 0FG C22 H28 F1 N3 O2 RESIDUE 0FI 16 CONECT N2 3 C4 C5 H8 CONECT S2 1 C4 CONECT C4 3 N2 S2 H2 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 N2 END HET 0FI 16 HETSYN 0FI PHENYL ISOTHIOCYANATE, bound form HETNAM 0FI N-phenylthioformamide FORMUL 0FI C7 H7 N1 S1 RESIDUE 0FK 22 CONECT CAG 3 CAI CAC H1 CONECT CAI 3 CAG CAH H2 CONECT CAH 3 CAI CAN CAB CONECT CAN 3 CAH CAL H3 CONECT CAL 3 CAN CAM H4 CONECT CAM 3 CAL CAE H5 CONECT CAE 3 CAM OAK CAB CONECT OAK 2 CAE H6 CONECT CAB 3 CAH CAE NAA CONECT NAA 2 CAB CAC CONECT CAC 3 CAG NAA CAD CONECT CAD 3 CAC OAF NAJ CONECT OAF 1 CAD CONECT NAJ 3 CAD H7 H8 CONECT H1 1 CAG CONECT H2 1 CAI CONECT H3 1 CAN CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 OAK CONECT H7 1 NAJ CONECT H8 1 NAJ END HET 0FK 22 HETNAM 0FK 8-hydroxyquinoline-2-carboxamide FORMUL 0FK C10 H8 N2 O2 RESIDUE 0FL 17 CONECT C1 3 O1 N H1 CONECT O1 1 C1 CONECT N 3 C1 CA H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA N2 HB1 HB2 CONECT OXT 2 C HXT CONECT N2 3 CB HA1 HB3 CONECT H1 1 C1 CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 N2 CONECT HXT 1 OXT CONECT HB3 1 N2 END HET 0FL 17 HETNAM 0FL 3-amino-N-formyl-L-alanine FORMUL 0FL C4 H8 N2 O3 RESIDUE 0FN 18 CONECT OAH 1 CAC CONECT CAC 3 OAH CAD CAA CONECT CAD 3 CAC CAK CAE CONECT CAK 3 CAD CAL H1 CONECT CAL 3 CAK CAM H2 CONECT CAM 3 CAL CAJ H3 CONECT CAJ 3 CAM CAE H4 CONECT CAE 3 CAD CAJ CAB CONECT CAB 3 CAE OAI CAA CONECT OAI 1 CAB CONECT CAA 4 CAC CAB CAF H5 CONECT CAF 2 CAA NAG CONECT NAG 1 CAF CONECT H1 1 CAK CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAJ CONECT H5 1 CAA END HET 0FN 18 HETNAM 0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile FORMUL 0FN C10 H5 N1 O2 RESIDUE 0FO 18 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD OAG OAF CONECT OAG 1 CAE CONECT OAF 2 CAE CAA CONECT CAA 3 OAF CAL CAB CONECT CAL 3 CAA CAK H2 CONECT CAK 3 CAL CAJ H3 CONECT CAJ 3 CAK BR1 CAI CONECT BR1 1 CAJ CONECT CAI 3 CAJ CAB H4 CONECT CAB 3 CAA CAI CAC CONECT CAC 3 CAD CAB OAH CONECT OAH 2 CAC H5 CONECT H1 1 CAD CONECT H2 1 CAL CONECT H3 1 CAK CONECT H4 1 CAI CONECT H5 1 OAH END HET 0FO 18 HETNAM 0FO 6-bromo-4-hydroxy-2H-chromen-2-one FORMUL 0FO C9 H5 Br1 O3 RESIDUE 0FP 114 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O N CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 CG2 CG3 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CG3 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG11 CG21 CG31 CONECT CG11 4 CB2 HG14 HG15 HG16 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CG31 4 CB2 HG34 HG35 HG36 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 CB3 C3 HA11 CONECT CB3 4 CA3 CG4 HB21 HB3 CONECT CG4 3 CB3 OD1 ND2 CONECT OD1 1 CG4 CONECT ND2 3 CG4 CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA4 H3 CONECT CA4 4 N3 C4 CB4 HA4 CONECT C4 4 CA4 O4 C11 H62 CONECT O4 2 C4 H63 CONECT CB4 4 CA4 HB11 HB22 HB31 CONECT C11 3 C4 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C311 C41 HC3 CONECT C311 4 C31 C32 H311 H312 CONECT C32 4 C311 H321 H322 H323 CONECT C41 3 C31 C5 C9 CONECT C5 3 C41 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C41 C8 HC9 CONECT HA2 1 CA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HG34 1 CG31 CONECT HG35 1 CG31 CONECT HG36 1 CG31 CONECT H2 1 N2 CONECT HA11 1 CA3 CONECT HB21 1 CB3 CONECT HB3 1 CB3 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H3 1 N3 CONECT HA4 1 CA4 CONECT HB11 1 CB4 CONECT HB22 1 CB4 CONECT HB31 1 CB4 CONECT HN2 1 N21 CONECT HC3 1 C31 CONECT H311 1 C311 CONECT H312 1 C311 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H62 1 C4 CONECT H63 1 O4 END HET 0FP 114 HETSYN 0FP BILC 408 HETNAM 0FP N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N HETNAM 2 0FP ~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]am HETNAM 3 0FP ino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide FORMUL 0FP C37 H63 N7 O7 RESIDUE 0FQ 99 CONECT CB 4 C1B S1P HB HBA CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 CB O1B C2B CONECT O1B 1 C1B CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 CB C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 3 C1B C3B C7B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5B 3 C4B C6B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C5B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3D CONECT C7B 3 C2B C6B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3D HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT HB 1 CB CONECT HBA 1 CB CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT HO5A 1 O5A CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET 0FQ 99 HETNAM 0FQ phenacyl coenzyme A FORMUL 0FQ C29 H42 N7 O17 P3 S1 RESIDUE 0FR 25 CONECT CAI 3 CAH CAD H1 CONECT CAH 3 CAI CAG H2 CONECT CAG 3 CAH CAF H3 CONECT CAF 3 CAG CAE H4 CONECT CAE 3 CAF CAD CAA CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAB H5 CONECT CAB 3 NAC CAA H6 CONECT CAA 3 CAE CAB CAJ CONECT CAJ 3 CAA OAP CAK CONECT OAP 1 CAJ CONECT CAK 3 CAJ OAL CAO CONECT OAL 2 CAK CAM CONECT CAM 3 OAL CAN H7 CONECT CAN 3 CAM CAO H8 CONECT CAO 3 CAK CAN H9 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 NAC CONECT H6 1 CAB CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAO END HET 0FR 25 HETNAM 0FR furan-2-yl(1H-indol-3-yl)methanone FORMUL 0FR C13 H9 N1 O2 RESIDUE 0FS 24 CONECT C01 3 C03 C05 H1 CONECT C02 3 C03 C04 H2 CONECT C03 3 C01 C02 H3 CONECT C04 3 C02 C06 C12 CONECT C05 3 C01 C06 C13 CONECT C06 3 C04 C05 H4 CONECT C07 3 N08 C11 O14 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 S10 O15 CONECT S10 2 C09 C11 CONECT C11 3 C07 S10 C13 CONECT C12 4 C04 F16 F17 F18 CONECT C13 3 C05 C11 H6 CONECT O14 1 C07 CONECT O15 1 C09 CONECT F16 1 C12 CONECT F17 1 C12 CONECT F18 1 C12 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C13 END HET 0FS 24 HETNAM 0FS (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin HETNAM 2 0FS e-2,4-dione FORMUL 0FS C11 H6 F3 N1 O2 S1 RESIDUE 0FT 41 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT C5A 4 C5 H6 H7 H8 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' H13 CONECT C3' 4 C4' O3' C2' H14 CONECT O3' 2 C3' H15 CONECT C2' 4 C1' C3' O2' H16 CONECT O2' 2 C2' H17 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C1' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 O5' CONECT H14 1 C3' CONECT H15 1 O3' CONECT H16 1 C2' CONECT H17 1 O2' END HET 0FT 41 HETNAM 0FT 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0FT methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0FT C13 H17 N5 O6 RESIDUE 0FU 17 CONECT C4 3 N3 C5 O4 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAA N1 CONECT NAA 3 C2 H1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H3 H4 CONECT C5 3 C4 C6 NAC CONECT NAC 3 C5 H7 H8 CONECT O4 2 C4 H71 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H3 1 NAB CONECT H4 1 NAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H71 1 O4 END HET 0FU 17 HETSYN 0FU 4-hydroxy-2,5,6-triaminopyrimidine HETNAM 0FU 2,5,6-triaminopyrimidin-4-ol FORMUL 0FU C4 H7 N5 O1 RESIDUE 0FV 39 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 PA CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H3 H4 H5 CONECT C5 4 C3 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H11 H12 H13 CONECT C10 4 C8 H14 H15 H16 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H18 CONECT O2B 2 PB H19 CONECT O3B 1 PB CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 O2A CONECT H18 1 O1B CONECT H19 1 O2B END HET 0FV 39 HETSYN 0FV 2-fluorogeranyl diphosphate HETNAM 0FV (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge HETNAM 2 0FV n diphosphate FORMUL 0FV C10 H19 F1 O7 P2 RESIDUE 0FW 53 CONECT OAA 1 CAX CONECT OAB 2 CAY HOAB CONECT OAC 1 CAZ CONECT OAD 2 CAX HOAD CONECT OAE 1 CAY CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAF CAM HAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAG CBE HAL CONECT CAM 3 CAH CBE HAM CONECT CAN 3 CAS CBC HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAR CBD HAP CONECT CAQ 3 CAO CBF HAQ CONECT CAR 3 CAP CBF HAR CONECT CAS 3 CAN CBG HAS CONECT CAT 3 CBA CBB HAT CONECT CAU 3 CBC CBH HAU CONECT NAV 3 CAZ CBA HNAV CONECT OAW 2 CBB CBC CONECT CAX 3 OAA OAD CBG CONECT CAY 3 OAB OAE CBH CONECT CAZ 3 OAC NAV CBD CONECT CBA 3 CAJ CAT NAV CONECT CBB 3 CAK CAT OAW CONECT CBC 3 CAN CAU OAW CONECT CBD 3 CAO CAP CAZ CONECT CBE 3 CAL CAM CBF CONECT CBF 3 CAQ CAR CBE CONECT CBG 3 CAS CAX CBH CONECT CBH 3 CAU CAY CBG CONECT HOAB 1 OAB CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNAV 1 NAV END HET 0FW 53 HETNAM 0FW 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2- HETNAM 2 0FW dicarboxylic acid FORMUL 0FW C27 H19 N1 O6 RESIDUE 0FX 62 CONECT O4P 2 P2 H1 CONECT P2 4 O4P O3P O1G OPP CONECT O3P 1 P2 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G C2G O5G H2 CONECT C2G 4 C1G O2G C3G H3 CONECT O2G 2 C2G H4 CONECT C3G 4 C2G O3G C4G H5 CONECT O3G 2 C3G H6 CONECT C4G 4 C3G N4A C5G H7 CONECT N4A 3 C4G H8 H9 CONECT C5G 4 C4G C6G O5G H11 CONECT C6G 4 C5G H12 H13 H14 CONECT O5G 2 C1G C5G CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P H15 CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H16 H17 CONECT C4 4 C5 O4 C3 H18 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H19 CONECT O3 2 C3 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H23 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H24 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H25 H26 H27 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H28 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT H1 1 O4P CONECT H2 1 C1G CONECT H3 1 C2G CONECT H4 1 O2G CONECT H5 1 C3G CONECT H6 1 O3G CONECT H7 1 C4G CONECT H8 1 N4A CONECT H9 1 N4A CONECT H11 1 C5G CONECT H12 1 C6G CONECT H13 1 C6G CONECT H14 1 C6G CONECT H15 1 O1P CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 C61 CONECT H25 1 C5A CONECT H26 1 C5A CONECT H27 1 C5A CONECT H28 1 N31 END HET 0FX 62 HETNAM 0FX dTDP-4-amino-4,6-dideoxyglucose FORMUL 0FX C16 H27 N3 O14 P2 RESIDUE 0FY 72 CONECT C34 3 C35 C33 H34 CONECT C14 3 C15 C13 H14 CONECT C28 3 C10 N27 H28 CONECT C25 3 C10 N26 H25 CONECT C35 3 C34 N36 H35 CONECT C37 3 C38 N36 H37 CONECT C8 3 C9 N7 H8 CONECT C10 3 C28 C25 C9 CONECT C33 3 C34 C38 N32 CONECT C38 3 C37 C33 F39 CONECT C9 3 C8 C10 N5 CONECT C15 3 C14 C18 N16 CONECT C13 3 C14 N12 S17 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H6 CONECT C3 3 C4 N2 N12 CONECT C1 3 C6 C11 N2 CONECT C30 3 C29 N32 O31 CONECT C21 4 C22 C20 H211 H212 CONECT C22 4 C21 C23 H222 H221 CONECT C20 4 C21 N19 H201 H202 CONECT C24 4 C23 N19 H242 H241 CONECT C23 4 C22 C24 C40 H23 CONECT C11 4 C1 H111 H113 H112 CONECT C40 4 C23 H402 H403 H401 CONECT C18 4 C15 N19 H181 H182 CONECT C29 4 C30 N26 H292 H291 CONECT N27 2 C28 N26 CONECT N16 2 C15 S17 CONECT N2 2 C3 C1 CONECT N26 3 C25 C29 N27 CONECT N5 3 C9 C4 C6 CONECT N36 3 C35 C37 H36 CONECT N7 3 C8 C4 H7 CONECT N32 3 C33 C30 H32 CONECT N12 3 C13 C3 H12 CONECT N19 4 C20 C24 C18 H19 CONECT O31 1 C30 CONECT F39 1 C38 CONECT S17 2 C13 N16 CONECT H34 1 C34 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H401 1 C40 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H32 1 N32 CONECT H12 1 N12 CONECT H36 1 N36 CONECT H7 1 N7 CONECT H19 1 N19 END HET 0FY 72 HETNAM 0FY 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H HETNAM 2 0FY -pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperid HETNAM 3 0FY inium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a HETNAM 4 0FY ]pyrazin-1-ium FORMUL 0FY C27 H32 F1 N10 O1 S1 3+ RESIDUE 0FZ 38 CONECT CAB 4 OAR H1 H2 H3 CONECT OAR 2 CAB CAX CONECT CAX 3 OAR CAM CAW CONECT CAM 3 CAX CAT H4 CONECT CAW 3 CAX CAL H5 CONECT CAL 3 CAW CAG H6 CONECT CAG 3 CAL CAT CAS CONECT CAT 3 CAM CAG CAO CONECT CAO 4 CAT CAN H7 H8 CONECT CAN 4 CAO NAP H9 H10 CONECT NAP 2 CAN CAS CONECT CAS 3 CAG NAP CAU CONECT CAU 3 CAS CAI CAH CONECT CAI 3 CAU CAK H14 CONECT CAK 3 CAI CAV H15 CONECT CAH 3 CAU CAJ H16 CONECT CAJ 3 CAH CAV H17 CONECT CAV 3 CAK CAJ SAY CONECT SAY 4 CAV OAE OAF NAC CONECT OAE 1 SAY CONECT OAF 1 SAY CONECT NAC 3 SAY H18 H19 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAW CONECT H6 1 CAL CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAN CONECT H10 1 CAN CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAH CONECT H17 1 CAJ CONECT H18 1 NAC CONECT H19 1 NAC END HET 0FZ 38 HETNAM 0FZ 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfona HETNAM 2 0FZ mide FORMUL 0FZ C16 H16 N2 O3 S1 RESIDUE 0G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0G 38 HETNAM 0G L-GUANOSINE-5'-MONOPHOSPHATE FORMUL 0G C10 H14 N5 O8 P1 RESIDUE 0G0 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 F5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT F5A 1 C5 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT O2' 2 C2' H14 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' END HET 0G0 38 HETNAM 0G0 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0G0 methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0G0 C12 H14 F1 N5 O6 RESIDUE 0G1 56 CONECT CBE 4 OBD H1 H2 H3 CONECT OBD 2 CBE CBA CONECT CBA 3 OBD CBB CAZ CONECT CBB 3 CBA CBC H4 CONECT CBC 3 CBB CAX H5 CONECT CAZ 3 CBA CAY H6 CONECT CAY 3 CAZ CAX H7 CONECT CAX 3 CBC CAY CAG CONECT CAG 3 CAX CAH CAF CONECT CAH 3 CAG CAA CAI CONECT CAA 3 CAH CAB H8 CONECT CAB 3 CAA CAC H9 CONECT CAC 3 CAB CAJ CAD CONECT CAJ 4 CAC CAK CAM OAL CONECT CAK 4 CAJ CAO H10 H11 CONECT CAO 4 CAK H12 H13 H14 CONECT CAM 4 CAJ CAN H15 H16 CONECT CAN 4 CAM H17 H18 H19 CONECT OAL 2 CAJ H20 CONECT CAD 3 CAC CAI H21 CONECT CAI 3 CAH CAD NAE CONECT NAE 3 CAI CAF H22 CONECT CAF 3 CAG NAE CAP CONECT CAP 3 CAF CAT NAQ CONECT CAT 3 CAP SAS CAU CONECT SAS 2 CAT CAW CONECT CAW 3 SAS CAV H23 CONECT CAV 3 CAW CAU H24 CONECT CAU 3 CAT CAV NAR CONECT NAR 3 CAU NAQ H25 CONECT NAQ 2 CAP NAR CONECT H1 1 CBE CONECT H2 1 CBE CONECT H3 1 CBE CONECT H4 1 CBB CONECT H5 1 CBC CONECT H6 1 CAZ CONECT H7 1 CAY CONECT H8 1 CAA CONECT H9 1 CAB CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 OAL CONECT H21 1 CAD CONECT H22 1 NAE CONECT H23 1 CAW CONECT H24 1 CAV CONECT H25 1 NAR END HET 0G1 56 HETNAM 0G1 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl) HETNAM 2 0G1 -1H-indol-6-yl]pentan-3-ol FORMUL 0G1 C25 H25 N3 O2 S1 RESIDUE 0G2 52 CONECT CBB 4 CAY H1 H2 H3 CONECT CAY 4 CBB CAS H4 H5 CONECT CAS 4 CAY CAZ OBA CAH CONECT CAZ 4 CAS CBC H6 H7 CONECT CBC 4 CAZ H8 H9 H10 CONECT OBA 2 CAS H11 CONECT CAH 3 CAS CAI CAG CONECT CAI 3 CAH CAD H12 CONECT CAG 3 CAH CAF H13 CONECT CAF 3 CAG CAE H14 CONECT CAE 3 CAF CAB CAD CONECT CAB 3 CAE CAA H15 CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAA H16 CONECT CAA 3 CAB NAC CAJ CONECT CAJ 3 CAA NAK CAM CONECT NAK 3 CAJ NAL H17 CONECT NAL 2 NAK CAN CONECT CAN 3 NAL CAO CAM CONECT CAO 3 CAN CAP H18 CONECT CAM 3 CAJ CAN SAQ CONECT SAQ 2 CAM CAP CONECT CAP 3 CAO SAQ CAR CONECT CAR 3 CAP CAT CAX CONECT CAT 3 CAR CAU H19 CONECT CAU 3 CAT CAV H20 CONECT CAV 3 CAU CAW H21 CONECT CAW 3 CAV CAX H22 CONECT CAX 3 CAR CAW H23 CONECT H1 1 CBB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAZ CONECT H7 1 CAZ CONECT H8 1 CBC CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 OBA CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAF CONECT H15 1 CAB CONECT H16 1 NAC CONECT H17 1 NAK CONECT H18 1 CAO CONECT H19 1 CAT CONECT H20 1 CAU CONECT H21 1 CAV CONECT H22 1 CAW CONECT H23 1 CAX END HET 0G2 52 HETNAM 0G2 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6 HETNAM 2 0G2 -yl]pentan-3-ol FORMUL 0G2 C24 H23 N3 O1 S1 RESIDUE 0G3 71 CONECT C 3 C1 C31 F CONECT O 1 C20 CONECT O1 1 C14 CONECT C14 3 O1 C15 N2 CONECT C15 3 C14 C23 C16 CONECT C23 3 C15 C19 H1 CONECT C19 3 C23 N3 C18 CONECT N3 3 C19 C20 H2 CONECT C20 3 O N3 C21 CONECT C21 4 C20 C22 H3 H4 CONECT C22 4 C21 H5 H6 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C16 H9 CONECT C16 3 C15 C17 H10 CONECT N2 3 C14 C13 H11 CONECT C13 3 N2 C12 C24 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H13 CONECT C24 3 C13 C25 H14 CONECT C25 3 C24 C10 H15 CONECT C10 3 C11 C25 N1 CONECT N1 3 C10 C9 H16 CONECT C9 3 N1 N C26 CONECT N 2 C9 C8 CONECT C8 3 N C7 H17 CONECT C7 3 C8 C6 H18 CONECT C26 3 C9 C6 H19 CONECT C6 3 C7 C26 C5 CONECT C5 3 C6 N4 C4 CONECT N4 3 C5 C27 C28 CONECT C27 4 N4 H20 H21 H22 CONECT C28 3 N4 S N5 CONECT S 2 C28 C29 CONECT C29 4 S H23 H24 H25 CONECT N5 2 C28 C4 CONECT C4 3 C5 N5 C3 CONECT C3 3 C4 C2 C30 CONECT C2 3 C3 C1 H26 CONECT C1 3 C C2 H27 CONECT C30 3 C3 C31 H28 CONECT C31 3 C C30 H29 CONECT F 1 C CONECT H1 1 C23 CONECT H2 1 N3 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 N2 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 N1 CONECT H17 1 C8 CONECT H18 1 C7 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C2 CONECT H27 1 C1 CONECT H28 1 C30 CONECT H29 1 C31 END HET 0G3 71 HETNAM 0G3 N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl- HETNAM 2 0G3 imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylam HETNAM 3 0G3 ino)benzamide FORMUL 0G3 C32 H29 F1 N6 O2 S1 RESIDUE 0G4 42 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H1 H2 CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H5 H6 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H10 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B N3B CONECT O2B 2 PB H11 CONECT O1B 1 PB CONECT N3B 3 PB PG H12 CONECT PG 4 N3B O3G O1G O2C CONECT O3G 2 PG H13 CONECT O1G 1 PG CONECT O2C 2 PG H14 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 C2' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O2A CONECT H11 1 O2B CONECT H12 1 N3B CONECT H13 1 O3G CONECT H14 1 O2C END HET 0G4 42 HETSYN 0G4 dCTP analog HETNAM 0G4 [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyr HETNAM 2 0G4 imidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosp HETNAM 3 0G4 horyl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid FORMUL 0G4 C8 H14 F1 N4 O11 P3 S1 RESIDUE 0G5 33 CONECT N2 3 C11 H2 H1 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 OXT CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H1 1 N2 END HET 0G5 33 HETNAM 0G5 N~5~-(3-iodobenzoyl)-L-ornithine FORMUL 0G5 C12 H15 I1 N2 O3 RESIDUE 0G6 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H33 CONECT O2 2 C2 H34 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH11 HH12 CONECT NH2 3 CZ1 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H33 1 C2 CONECT H34 1 O2 END HET 0G6 65 HETSYN 0G6 PPACK HETNAM 0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0G6 }-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide FORMUL 0G6 C21 H34 Cl1 N6 O3 1+ RESIDUE 0G7 62 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 CB1 CD HG1 H31 CONECT CD 4 N1 CG1 HD H29 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 C3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD3 HG2 HG2A CONECT CD3 4 CG2 NE HD3 HD3A CONECT NE 3 CD3 CZ1 HNE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HNH1 HNHA CONECT NH2 2 CZ1 HNH2 CONECT C3 4 C2 CL1 H3 H3A CONECT CL1 1 C3 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT H31 1 CG1 CONECT HD 1 CD CONECT H29 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H3A 1 C3 END HET 0G7 62 HETSYN 0G7 d-Phe-Pro-Arg chloromethylketone (PPACK) HETNAM 0G7 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo HETNAM 2 0G7 hexan-3-yl]-L-prolinamide FORMUL 0G7 C21 H31 Cl1 N6 O3 RESIDUE 0G8 36 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N1 H4 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H6 H7 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA H11 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O3B O2B CONECT O1B 2 PB H12 CONECT O3B 2 PB H13 CONECT O2B 1 PB CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O1A CONECT H12 1 O1B CONECT H13 1 O3B END HET 0G8 36 HETNAM 0G8 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathi HETNAM 2 0G8 olan-2-yl]methyl trihydrogen diphosphate FORMUL 0G8 C8 H13 N3 O9 P2 S1 RESIDUE 0GA 27 CONECT OAD 1 CAL CONECT CAL 3 OAD OAB CAN CONECT OAB 2 CAL H1 CONECT CAN 3 CAL CAG OAK CONECT CAG 3 CAN CAA H2 CONECT CAA 4 CAG H3 H4 H5 CONECT OAK 2 CAN CAP CONECT CAP 3 OAK CAI CAO CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAO 3 CAP OAF CAQ CONECT OAF 2 CAO H9 CONECT CAQ 3 CAJ CAO CAM CONECT CAM 3 CAQ OAC OAE CONECT OAC 2 CAM H10 CONECT OAE 1 CAM CONECT H1 1 OAB CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 OAF CONECT H10 1 OAC END HET 0GA 27 HETNAM 0GA 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic HETNAM 2 0GA acid FORMUL 0GA C11 H10 O6 RESIDUE 0GD 47 CONECT C08 4 C04 H081 H082 H083 CONECT C04 3 C08 C05 C03 CONECT C05 3 C04 C06 H05 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 N07 N01 CONECT N07 3 C02 H071 H072 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C09 CONECT C09 3 C06 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C09 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C15 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F25 C22 CONECT F25 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H071 1 N07 CONECT H072 1 N07 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H23 1 C23 END HET 0GD 47 HETNAM 0GD 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4- HETNAM 2 0GD methylpyridin-2-amine FORMUL 0GD C21 H22 F1 N3 RESIDUE 0GE 80 CONECT C11 3 C21 C8A S CONECT C21 3 C11 C3 H21 CONECT C3 3 C21 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C11 C4A C8 CONECT N3 3 C5 CM1 CM2 CONECT CM1 4 N3 HM11 HM12 HM13 CONECT CM2 4 N3 HM21 HM22 HM23 CONECT S 4 C11 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 CM H37 CONECT O2 2 C2 H38 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT CM 4 C2 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT H37 1 C2 CONECT H38 1 O2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0GE 80 HETSYN 0GE 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form HETNAM 0GE N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha- HETNAM 2 0GE glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydrox HETNAM 3 0GE yhexan-3-yl]glycinamide FORMUL 0GE C26 H38 Cl1 N7 O7 S1 RESIDUE 0GF 18 CONECT C23 3 C24 O7 OXT CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H25 CONECT C29 3 C24 C28 H26 CONECT C30 4 C26 H27 H28 H29 CONECT O7 1 C23 CONECT BR 1 C27 CONECT H24 1 C25 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT OXT 2 C23 HXT CONECT HXT 1 OXT END HET 0GF 18 HETNAM 0GF 4-bromo-3-methylbenzoic acid FORMUL 0GF C8 H7 Br1 O2 RESIDUE 0GG 35 CONECT N4 3 C31 H4 H2 CONECT N6 3 C33 C34 H7 CONECT C31 4 N4 C32 C33 H32 CONECT C32 3 C31 O8 OXT CONECT C33 4 N6 C31 H33 H34 CONECT C34 3 N6 C35 O9 CONECT C35 4 C34 C36 H35 H36 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O10 CONECT C39 3 C38 C40 O11 CONECT C40 3 C39 C41 H38 CONECT C41 3 C36 C40 H39 CONECT C42 4 O10 H40 H41 H42 CONECT O8 1 C32 CONECT O9 1 C34 CONECT O10 2 C38 C42 CONECT O11 2 C39 H45 CONECT H4 1 N4 CONECT H7 1 N6 CONECT H32 1 C31 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C37 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C42 CONECT H41 1 C42 CONECT H42 1 C42 CONECT H45 1 O11 CONECT H2 1 N4 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT END HET 0GG 35 HETNAM 0GG 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine FORMUL 0GG C12 H16 N2 O5 RESIDUE 0GH 94 CONECT CBK 4 CBL H1 H2 H3 CONECT CBL 4 CBK CBM CBN H4 CONECT CBM 4 CBL H5 H6 H7 CONECT CBN 4 CBL NBO H8 H9 CONECT NBO 3 CBN CBP H10 CONECT CBP 3 NBO OBV CBG CONECT OBV 1 CBP CONECT CBG 4 CBP CBH NBF H11 CONECT CBH 4 CBG CBJ OBI H12 CONECT CBJ 4 CBH H13 H14 H15 CONECT OBI 2 CBH H16 CONECT NBF 3 CBG CAX H17 CONECT CAX 4 NBF CAW H19 H20 CONECT CAW 4 CAX CAY NAV H21 CONECT CAY 4 CAW CAZ H22 H23 CONECT CAZ 3 CAY CBA CBE CONECT CBA 3 CAZ CBB H24 CONECT CBB 3 CBA CBC H25 CONECT CBC 3 CBB CBD H26 CONECT CBD 3 CBC CBE H27 CONECT CBE 3 CAZ CBD H28 CONECT NAV 3 CAW CAT H29 CONECT CAT 3 NAV OAU CAP CONECT OAU 1 CAT CONECT CAP 3 CAT CAQ CAO CONECT CAQ 3 CAP CAR H30 CONECT CAO 3 CAP CAN H31 CONECT CAN 3 CAO NAE CAS CONECT NAE 3 CAN CBT SAB CONECT CBT 4 NAE H32 H33 H34 CONECT SAB 4 NAE OAC OAD CAA CONECT OAC 1 SAB CONECT OAD 1 SAB CONECT CAA 4 SAB H35 H36 H37 CONECT CAS 3 CAN CAR H38 CONECT CAR 3 CAQ CAS CAL CONECT CAL 3 CAR OAM NBQ CONECT OAM 1 CAL CONECT NBQ 3 CAL CBR H39 CONECT CBR 4 NBQ CBS CAI H40 CONECT CBS 4 CBR H41 H42 H43 CONECT CAI 3 CBR CAH CAJ CONECT CAH 3 CAI CAG H44 CONECT CAG 3 CAH CAF H45 CONECT CAF 3 CAG CAK H46 CONECT CAK 3 CAF CAJ H47 CONECT CAJ 3 CAI CAK H48 CONECT H1 1 CBK CONECT H2 1 CBK CONECT H3 1 CBK CONECT H4 1 CBL CONECT H5 1 CBM CONECT H6 1 CBM CONECT H7 1 CBM CONECT H8 1 CBN CONECT H9 1 CBN CONECT H10 1 NBO CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBJ CONECT H14 1 CBJ CONECT H15 1 CBJ CONECT H16 1 OBI CONECT H17 1 NBF CONECT H19 1 CAX CONECT H20 1 CAX CONECT H21 1 CAW CONECT H22 1 CAY CONECT H23 1 CAY CONECT H24 1 CBA CONECT H25 1 CBB CONECT H26 1 CBC CONECT H27 1 CBD CONECT H28 1 CBE CONECT H29 1 NAV CONECT H30 1 CAQ CONECT H31 1 CAO CONECT H32 1 CBT CONECT H33 1 CBT CONECT H34 1 CBT CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAA CONECT H38 1 CAS CONECT H39 1 NBQ CONECT H40 1 CBR CONECT H41 1 CBS CONECT H42 1 CBS CONECT H43 1 CBS CONECT H44 1 CAH CONECT H45 1 CAG CONECT H46 1 CAF CONECT H47 1 CAK CONECT H48 1 CAJ END HET 0GH 94 HETNAM 0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino] HETNAM 2 0GH -1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl( HETNAM 3 0GH methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1, HETNAM 4 0GH 3-dicarboxamide FORMUL 0GH C35 H47 N5 O6 S1 RESIDUE 0GI 42 CONECT C10 4 C8 C11 H1 H2 CONECT C13 4 C1 C14 H3 H4 CONECT C15 4 C14 H5 H6 H7 CONECT C1 3 C13 C2 C6 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H9 CONECT C7 3 C8 C9 N1 CONECT C8 3 C10 C5 C7 CONECT C9 3 C7 O1 O2 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 O3 O4 CONECT C14 4 C13 C15 C16 H12 CONECT C16 4 C14 H13 H14 H15 CONECT N1 3 C4 C7 H16 CONECT N2 3 C3 O5 O6 CONECT O1 1 C9 CONECT O2 2 C9 H17 CONECT O3 2 C12 H18 CONECT O4 1 C12 CONECT O5 1 N2 CONECT O6 1 N2 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C2 CONECT H9 1 C6 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 N1 CONECT H17 1 O2 CONECT H18 1 O3 END HET 0GI 42 HETNAM 0GI 3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H HETNAM 2 0GI -indole-2-carboxylic acid FORMUL 0GI C16 H18 N2 O6 RESIDUE 0GJ 54 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 C3 H27 CONECT O2 2 C2 H28 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H3 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H27 1 C2 CONECT H28 1 O2 CONECT H11 1 C3 CONECT H21 1 C3 END HET 0GJ 54 HETNAM 0GJ L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino} HETNAM 2 0GJ -1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide FORMUL 0GJ C14 H28 Cl1 N6 O5 1+ RESIDUE 0GM 123 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB1 HB1A CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB2 HB2A CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 HN CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 N4 CONECT OE1 1 CD CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB3 HB3A CONECT CG1 4 CB3 CD1 CD2 HG1 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CD2 4 CG1 HD2 HD2A HD2B CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HOH CONECT CM 4 CH C2 HM HMA CONECT C2 3 CM O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB4 HA3 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT CB4 4 CA3 CG2 HB4 HB4A CONECT CG2 4 CB4 CD3 CD4 H17 CONECT CD3 4 CG2 HD3 HD3A H13 CONECT CD4 4 CG2 HD4 HD4A HD4B CONECT N3 3 C3 CA4 HN3 CONECT CA4 4 N3 CG3 HA4 HA4A CONECT CG3 3 CA4 CD5 CD6 CONECT CD5 3 CG3 CE1 HD5 CONECT CD6 3 CG3 CE2 HD6 CONECT CE1 3 CD5 CZ CB5 CONECT CE2 3 CD6 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB5 4 CE1 N4 HB5 HB5A CONECT N4 3 CD CB5 HN4 CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HN 1 N CONECT HA1 1 CA1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HH 1 CH CONECT HOH 1 OH CONECT HM 1 CM CONECT HMA 1 CM CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT H17 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT H13 1 CD3 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HD4B 1 CD4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HA4A 1 CA4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HN4 1 N4 END HET 0GM 123 HETSYN 0GM CP-129,541 HETNAM 0GM N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4 HETNAM 2 0GM ,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tric HETNAM 3 0GM osa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(nap HETNAM 4 0GM hthalen-1-ylmethyl)propanamide FORMUL 0GM C51 H61 N5 O6 RESIDUE 0GO 88 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C6 C9 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 N1 C4 H6 H7 CONECT C6 4 C2 C7 H8 H9 CONECT C7 4 C6 N8 H10 H11 CONECT N8 3 C7 C9 C11 CONECT C9 3 C2 N8 O10 CONECT O10 1 C9 CONECT C11 4 N8 C12 C18 H12 CONECT C12 3 C11 N13 O14 CONECT N13 3 C12 C19 H13 CONECT O14 1 C12 CONECT C15 4 N1 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 H18 H19 H20 CONECT C18 4 C11 H21 H22 H23 CONECT C19 4 N13 C20 C24 H24 CONECT C20 4 C19 C21 O31 H25 CONECT C21 4 C20 N22 H26 H27 CONECT N22 3 C21 C23 H28 CONECT C23 4 N22 C32 H30 H31 CONECT C24 4 C19 C25 H32 H33 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C28 H35 CONECT C28 3 C27 C29 H36 CONECT C29 3 C28 C30 H37 CONECT C30 3 C25 C29 H38 CONECT O31 2 C20 H39 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H40 CONECT C34 3 C33 C35 H41 CONECT C35 3 C34 C36 H42 CONECT C36 3 C35 C37 C38 CONECT C37 3 C32 C36 H43 CONECT C38 4 C36 C39 C40 H44 CONECT C39 4 C38 H45 H46 H47 CONECT C40 4 C38 H48 H49 H50 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C11 CONECT H13 1 N13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 N22 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C26 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 O31 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 C39 CONECT H48 1 C40 CONECT H49 1 C40 CONECT H50 1 C40 END HET 0GO 88 HETNAM 0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)b HETNAM 2 0GO enzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diaz HETNAM 3 0GO aspiro[4.4]non-7-yl]propanamide FORMUL 0GO C33 H48 N4 O3 RESIDUE 0GQ 121 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CB1 H1 CONECT CB1 4 N1 CA1 HB31 HB21 CONECT CA1 4 CB1 C2 HA1 HA2 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA2 H2 CONECT CA2 4 N2 CB2 CH HA3 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 4 CB2 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C3 HM11 HM2 CONECT C3 3 CM O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA3 H3 CONECT CA3 4 N3 C4 CB3 HA4 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 CG11 CG2 HB CONECT CG11 4 CB3 CD12 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT CD12 4 CG11 HD11 HD14 HD15 CONECT N4 3 C4 CA4 HN2 CONECT CA4 4 N4 CP HCA1 HCA2 CONECT CP 3 CA4 CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HB31 1 CB1 CONECT HB21 1 CB1 CONECT HA1 1 CA1 CONECT HA2 1 CA1 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG1 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM11 1 CM CONECT HM2 1 CM CONECT H3 1 N3 CONECT HA4 1 CA3 CONECT HB 1 CB3 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD12 CONECT HD14 1 CD12 CONECT HD15 1 CD12 CONECT HN2 1 N4 CONECT HCA1 1 CA4 CONECT HCA2 1 CA4 CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET 0GQ 121 HETNAM 0GQ 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin HETNAM 2 0GQ -5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S) HETNAM 3 0GQ -1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazah HETNAM 4 0GQ exadec-1-yl}piperidine-1-carboxamide FORMUL 0GQ C41 H64 N10 O6 RESIDUE 0GR 55 CONECT C2 3 C4 O3 N CONECT C4 3 C2 C5 O8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O3 1 C2 CONECT O8 2 C4 C7 CONECT N 3 C2 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 OXT CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 NE1 HD1 CONECT CD21 3 CG1 CE2 CE3 CONECT NE1 3 CD11 CE2 HE1 CONECT CE2 3 CD21 NE1 CZ2 CONECT CE3 3 CD21 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0GR 55 HETNAM 0GR N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan FORMUL 0GR C22 H25 N3 O5 RESIDUE 0GS 55 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C8 CONECT C3 3 C2 C4 N53 CONECT C4 3 C3 C5 F52 CONECT C5 3 C4 C7 H1 CONECT C7 3 C5 C8 C10 CONECT C8 3 C2 C7 H2 CONECT C10 4 C7 C13 H3 H4 CONECT C13 4 C10 C15 C23 H5 CONECT C15 4 C13 C17 O50 H6 CONECT C17 4 C15 C19 N28 H7 CONECT C19 4 C17 S22 H8 H9 CONECT S22 4 C19 C23 O26 O27 CONECT C23 4 C13 S22 H10 H11 CONECT O26 1 S22 CONECT O27 1 S22 CONECT N28 3 C17 C30 H12 CONECT C30 4 N28 C33 H14 H15 CONECT C33 3 C30 C34 C41 CONECT C34 3 C33 C36 H16 CONECT C36 3 C34 C37 C43 CONECT C37 3 C36 C39 H17 CONECT C39 3 C37 C41 H18 CONECT C41 3 C33 C39 H19 CONECT C43 4 C36 F44 F45 C46 CONECT F44 1 C43 CONECT F45 1 C43 CONECT C46 4 C43 H20 H21 H22 CONECT O50 2 C15 H23 CONECT F52 1 C4 CONECT N53 3 C3 H24 H25 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 N28 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C34 CONECT H17 1 C37 CONECT H18 1 C39 CONECT H19 1 C41 CONECT H20 1 C46 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 O50 CONECT H24 1 N53 CONECT H25 1 N53 END HET 0GS 55 HETNAM 0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1, HETNAM 2 0GS 1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4- HETNAM 3 0GS ol 1,1-dioxide FORMUL 0GS C21 H24 Br1 F3 N2 O3 S1 RESIDUE 0GT 69 CONECT F1 1 C2 CONECT C2 4 F1 F4 C5 H1 CONECT F4 1 C2 CONECT C5 4 C2 C8 H2 H3 CONECT C8 3 C5 C9 C14 CONECT C9 3 C8 N11 H4 CONECT N11 3 C9 C13 H5 CONECT C13 3 N11 C14 C20 CONECT C14 3 C8 C13 C15 CONECT C15 3 C14 C17 H6 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C20 H7 CONECT C20 3 C13 C18 H8 CONECT C22 4 C17 C25 H9 H10 CONECT C25 4 C22 C27 C35 H11 CONECT C27 4 C25 C29 O68 H12 CONECT C29 4 C27 C31 N40 H13 CONECT C31 4 C29 S34 H14 H15 CONECT S34 4 C31 C35 O38 O39 CONECT C35 4 C25 S34 H16 H17 CONECT O38 1 S34 CONECT O39 1 S34 CONECT N40 3 C29 C42 H18 CONECT C42 4 N40 C45 H20 H21 CONECT C45 3 C42 C46 C53 CONECT C46 3 C45 C48 H22 CONECT C48 3 C46 C49 C55 CONECT C49 3 C48 C51 H23 CONECT C51 3 C49 C53 H24 CONECT C53 3 C45 C51 H25 CONECT C55 4 C48 C56 C60 C64 CONECT C56 4 C55 H26 H27 H28 CONECT C60 4 C55 H29 H30 H31 CONECT C64 4 C55 H32 H33 H34 CONECT O68 2 C27 H35 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C9 CONECT H5 1 N11 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 N40 CONECT H20 1 C42 CONECT H21 1 C42 CONECT H22 1 C46 CONECT H23 1 C49 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C56 CONECT H27 1 C56 CONECT H28 1 C56 CONECT H29 1 C60 CONECT H30 1 C60 CONECT H31 1 C60 CONECT H32 1 C64 CONECT H33 1 C64 CONECT H34 1 C64 CONECT H35 1 O68 END HET 0GT 69 HETNAM 0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-dif HETNAM 2 0GT luoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyra HETNAM 3 0GT n-4-ol 1,1-dioxide FORMUL 0GT C27 H34 F2 N2 O3 S1 RESIDUE 0GU 78 CONECT F1 1 C2 CONECT C2 4 F1 C3 C75 F78 CONECT C3 4 C2 C6 H1 H2 CONECT C6 4 C3 C9 H3 H4 CONECT C9 4 C6 C10 C16 C72 CONECT C10 4 C9 N13 H5 H6 CONECT N13 3 C10 C15 H7 CONECT C15 3 N13 C16 C22 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C19 H8 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C22 H9 CONECT C22 3 C15 C20 F23 CONECT F23 1 C22 CONECT C24 4 C19 C27 H10 H11 CONECT C27 4 C24 C29 C37 H12 CONECT C29 4 C27 C31 O70 H13 CONECT C31 4 C29 C33 N42 H14 CONECT C33 4 C31 S36 H15 H16 CONECT S36 4 C33 C37 O40 O41 CONECT C37 4 C27 S36 H17 H18 CONECT O40 1 S36 CONECT O41 1 S36 CONECT N42 3 C31 C44 H19 CONECT C44 4 N42 C47 H21 H22 CONECT C47 3 C44 C48 C55 CONECT C48 3 C47 C50 H23 CONECT C50 3 C48 C51 C57 CONECT C51 3 C50 C53 H24 CONECT C53 3 C51 C55 H25 CONECT C55 3 C47 C53 H26 CONECT C57 4 C50 C58 C62 C66 CONECT C58 4 C57 H27 H28 H29 CONECT C62 4 C57 H30 H31 H32 CONECT C66 4 C57 H33 H34 H35 CONECT O70 2 C29 H36 CONECT C72 4 C9 C75 H37 H38 CONECT C75 4 C2 C72 H39 H40 CONECT F78 1 C2 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C33 CONECT H16 1 C33 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 N42 CONECT H21 1 C44 CONECT H22 1 C44 CONECT H23 1 C48 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C55 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 C62 CONECT H31 1 C62 CONECT H32 1 C62 CONECT H33 1 C66 CONECT H34 1 C66 CONECT H35 1 C66 CONECT H36 1 O70 CONECT H37 1 C72 CONECT H38 1 C72 CONECT H39 1 C75 CONECT H40 1 C75 END HET 0GU 78 HETNAM 0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-tri HETNAM 2 0GU fluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl HETNAM 3 0GU )methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL 0GU C30 H39 F3 N2 O3 S1 RESIDUE 0GV 73 CONECT C10 4 C9 C19 C1 C5 CONECT C11 4 C12 C9 H1 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H5 CONECT C15 4 C14 C16 H6 H7 CONECT C16 4 C15 C17 H8 H9 CONECT C17 4 C13 C16 C20 H10 CONECT C18 4 C13 H11 H12 H13 CONECT C9 4 C10 C11 C8 H14 CONECT C19 4 C10 H15 H16 H17 CONECT C1 4 C10 C2 H18 H19 CONECT C2 4 C1 C3 H20 H21 CONECT C3 4 C2 O1 C4 H22 CONECT O1 2 C3 H23 CONECT C4 4 C3 C5 H24 H25 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H26 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C14 C9 C7 H27 CONECT C20 4 C17 C21 C22 H28 CONECT C21 4 C20 H29 H30 H31 CONECT C22 4 C20 C23 H32 H33 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C26 C27 H38 CONECT C26 4 C25 H39 H40 H41 CONECT C27 4 C25 H42 H43 H44 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C9 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C3 CONECT H23 1 O1 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C6 CONECT H27 1 C8 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET 0GV 73 HETSYN 0GV 7-ketocholesterol HETNAM 0GV (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one FORMUL 0GV C27 H44 O2 RESIDUE 0GW 31 CONECT C4 3 C13 O3 N5 CONECT C6 3 C7 N5 C14 CONECT C7 3 C6 C8 H1 CONECT C8 3 C7 C13 C9 CONECT C10 3 C9 C11 H2 CONECT C13 3 C4 C8 C12 CONECT C1 4 C2 H3 H4 H5 CONECT C2 4 C1 O3 H6 H7 CONECT O3 2 C4 C2 CONECT N5 2 C4 C6 CONECT C9 3 C8 C10 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C13 C11 H10 CONECT C14 3 C6 N15 N20 CONECT N15 2 C14 N16 CONECT N16 3 N15 C18 H11 CONECT C18 3 N16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C14 C18 H12 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C9 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 N16 CONECT H12 1 N20 END HET 0GW 31 HETNAM 0GW 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triaz HETNAM 2 0GW ol-3-one FORMUL 0GW C13 H12 N4 O2 RESIDUE 0GX 58 CONECT CBD 4 CAT H1 H2 H3 CONECT CAT 4 CBD CAS H4 H5 CONECT CAS 4 CAT OAR H6 H7 CONECT OAR 2 CAS CAN CONECT CAN 3 OAR SAO CAM CONECT SAO 2 CAN CAK CONECT CAM 3 CAN BR1 CAL CONECT BR1 1 CAM CONECT CAL 3 CAM CAP CAK CONECT CAP 4 CAL H8 H9 H10 CONECT CAK 3 SAO CAL CAI CONECT CAI 3 CAK OAJ NAE CONECT OAJ 1 CAI CONECT NAE 3 CAI CAD CAA CONECT CAD 4 NAE CAC CAG H11 CONECT CAC 4 CAD CAB H12 H13 CONECT CAG 4 CAD CAH H14 H15 CONECT CAH 4 CAG CAA H16 H17 CONECT CAA 4 NAE CAH CAF H18 CONECT CAF 4 CAA CAB H19 H20 CONECT CAB 4 CAC CAF CAU H21 CONECT CAU 3 CAB CAZ CAV CONECT CAZ 3 CAU CAY H22 CONECT CAV 3 CAU FBA CAW CONECT FBA 1 CAV CONECT CAW 3 CAV CAX H23 CONECT CAX 3 CAW CAY H24 CONECT CAY 3 CAZ CAX CBB CONECT CBB 4 CAY NBC H25 H26 CONECT NBC 3 CBB H27 H28 CONECT H1 1 CBD CONECT H2 1 CBD CONECT H3 1 CBD CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 CAH CONECT H17 1 CAH CONECT H18 1 CAA CONECT H19 1 CAF CONECT H20 1 CAF CONECT H21 1 CAB CONECT H22 1 CAZ CONECT H23 1 CAW CONECT H24 1 CAX CONECT H25 1 CBB CONECT H26 1 CBB CONECT H27 1 NBC CONECT H28 1 NBC END HET 0GX 58 HETNAM 0GX {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicycl HETNAM 2 0GX o[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2- HETNAM 3 0GX yl)methanone FORMUL 0GX C23 H28 Br1 F1 N2 O2 S1 RESIDUE 0GY 20 CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C6A O6 CONECT O6B 2 C6A H3 CONECT C6A 3 C6 O6B O6A CONECT O6A 1 C6A CONECT O6 2 C6 H4 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A H5 CONECT O4B 1 C4A CONECT O2 2 C2 H6 CONECT O1 1 C2 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 O6B CONECT H4 1 O6 CONECT H5 1 O4A CONECT H6 1 O2 END HET 0GY 20 HETNAM 0GY (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic aci HETNAM 2 0GY d FORMUL 0GY C7 H6 O7 RESIDUE 0GZ 17 CONECT C8 3 C4 O10 O9 CONECT C11 3 C6 O13 O12 CONECT C6 3 C11 C5 O1 CONECT C4 3 C8 C5 C3 CONECT C2 3 C3 O7 O1 CONECT C5 3 C6 C4 H1 CONECT C3 3 C4 C2 H2 CONECT O10 2 C8 H3 CONECT O9 1 C8 CONECT O7 1 C2 CONECT O1 2 C6 C2 CONECT O13 2 C11 H4 CONECT O12 1 C11 CONECT H1 1 C5 CONECT H2 1 C3 CONECT H3 1 O10 CONECT H4 1 O13 END HET 0GZ 17 HETNAM 0GZ 2-oxo-2H-pyran-4,6-dicarboxylic acid FORMUL 0GZ C7 H4 O6 RESIDUE 0H0 52 CONECT O2 2 C12 C2 CONECT C12 4 O2 C13 H1 H2 CONECT C13 4 C12 C14 H3 H4 CONECT C14 4 C13 C15 H5 H6 CONECT C1 3 C2 O1A O1B CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 O4 H9 CONECT C5 4 C4 C6 N5 H10 CONECT C6 4 C5 C7 O6 H11 CONECT C7 4 C6 C8 O7 H12 CONECT C8 4 C7 C9 O8 H13 CONECT C9 4 C8 O9 H14 H15 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H16 H17 H18 CONECT N5 3 C5 C10 H19 CONECT O1A 1 C1 CONECT O1B 2 C1 H20 CONECT O4 2 C4 H21 CONECT O6 2 C2 C6 CONECT O7 2 C7 H22 CONECT O8 2 C8 H23 CONECT O9 2 C9 H24 CONECT O10 1 C10 CONECT C15 4 C14 H25 H26 H27 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 N5 CONECT H20 1 O1B CONECT H21 1 O4 CONECT H22 1 O7 CONECT H23 1 O8 CONECT H24 1 O9 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 END HET 0H0 52 HETSYN 0H0 (1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-h HETSYN 2 0H0 ydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propan HETSYN 3 0H0 e-1,2,3-triol; (2R,4S,5R,6R)-5-acetamido-2-butoxy-4-oxi HETSYN 4 0H0 danyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-car HETSYN 5 0H0 boxylic acid HETNAM 0H0 Carbohydrate component from a pentavalent N-acetylneura HETNAM 2 0H0 minic acid conjugate FORMUL 0H0 C15 H27 N1 O9 RESIDUE 0H1 47 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 N28 CONECT C6 3 C5 C23 N7 CONECT C8 3 C25 C9 N7 CONECT C10 4 C11 C9 H2 H3 CONECT C20 3 C21 C19 H4 CONECT C21 3 C20 S22 H5 CONECT C24 3 C23 C3 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 N14 O13 CONECT C18 3 C19 S15 S22 CONECT C19 3 C20 C18 H12 CONECT C2 4 C1 C3 H13 H14 CONECT C23 3 C6 C24 C9 CONECT C25 3 C8 O26 O27 CONECT C3 3 C4 C24 C2 CONECT C9 3 C8 C10 C23 CONECT N14 3 C12 S15 H15 CONECT N28 3 C5 O29 O30 CONECT N7 3 C6 C8 H16 CONECT O13 1 C12 CONECT O16 1 S15 CONECT O17 1 S15 CONECT O26 1 C25 CONECT O27 2 C25 H17 CONECT O29 1 N28 CONECT O30 1 N28 CONECT S15 4 C18 N14 O16 O17 CONECT S22 2 C21 C18 CONECT H1 1 C4 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C19 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 N14 CONECT H16 1 N7 CONECT H17 1 O27 END HET 0H1 47 HETNAM 0H1 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulf HETNAM 2 0H1 onylamino)propyl]-1H-indole-2-carboxylic acid FORMUL 0H1 C18 H17 N3 O7 S2 RESIDUE 0H2 49 CONECT O47 1 C45 CONECT C45 3 O47 C26 N46 CONECT C26 3 C45 C29 C25 CONECT N46 3 C45 C27 H1 CONECT C27 3 N46 O28 C29 CONECT O28 1 C27 CONECT C29 3 C26 C27 C30 CONECT C30 3 C29 C32 H2 CONECT C32 3 C30 C34 RU1 CONECT C34 3 C32 C25 C35 CONECT C25 3 C26 C34 H3 CONECT C35 3 C34 N49 C37 CONECT N49 3 C35 C40 RU1 CONECT C40 3 N49 C39 H4 CONECT C39 3 C40 C38 H5 CONECT C38 3 C39 C37 H6 CONECT C37 3 C35 C38 H7 CONECT N23 2 RU1 C24 CONECT C24 2 N23 S44 CONECT S44 1 C24 CONECT S2 3 RU1 C7 C3 CONECT C7 4 S2 C8 H12 H13 CONECT C8 4 C7 S9 H14 H15 CONECT S9 3 RU1 C8 C10 CONECT C10 4 S9 C6 H16 H17 CONECT C6 4 C10 S5 H18 H19 CONECT S5 3 RU1 C6 C4 CONECT C4 4 S5 C3 H20 H21 CONECT C3 4 S2 C4 H22 H23 CONECT H1 1 N46 CONECT H2 1 C30 CONECT H3 1 C25 CONECT H4 1 C40 CONECT H5 1 C39 CONECT H6 1 C38 CONECT H7 1 C37 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C3 CONECT H23 1 C3 END HET 0H2 49 HETNAM 0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoin HETNAM 2 0H2 dol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN]( HETNAM 3 0H2 1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium FORMUL 0H2 C20 H19 N3 O2 Ru1 S4 RESIDUE 0H3 63 CONECT N3 3 C13 C10 C11 CONECT C4 4 C1 H8 H9 H7 CONECT N2 2 C7 C6 CONECT C7 3 N2 C8 C18 CONECT C6 3 N2 C9 H12 CONECT C9 3 C6 C10 C12 CONECT C13 4 N3 C14 H15 H16 CONECT C20 3 N5 C18 H27 CONECT C21 3 C19 C22 H28 CONECT C8 3 C7 C10 H14 CONECT N5 2 C20 C22 CONECT C18 3 C7 C20 C19 CONECT C16 4 C15 C17 H22 H21 CONECT C19 3 C21 C18 H26 CONECT O1 2 C1 C2 CONECT C1 4 C4 O1 C3 H1 CONECT C2 4 O1 C5 H3 H2 CONECT C3 4 C1 H5 H6 H4 CONECT C5 4 C2 N1 H11 H10 CONECT N1 3 C5 C12 H13 CONECT C10 3 N3 C9 C8 CONECT C11 3 N3 N4 O2 CONECT N4 2 C11 C12 CONECT C12 3 C9 N1 N4 CONECT O2 1 C11 CONECT C14 4 C13 O3 H18 H17 CONECT O3 2 C14 C15 CONECT C15 4 C16 O3 H19 H20 CONECT C17 4 C16 H25 H24 H23 CONECT C22 3 C21 N5 O4 CONECT O4 2 C22 C23 CONECT C23 4 O4 H31 H29 H30 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H7 1 C4 CONECT H12 1 C6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H14 1 C8 CONECT H22 1 C16 CONECT H21 1 C16 CONECT H26 1 C19 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H4 1 C3 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H13 1 N1 CONECT H18 1 C14 CONECT H17 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H25 1 C17 CONECT H24 1 C17 CONECT H23 1 C17 CONECT H31 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 END HET 0H3 63 HETNAM 0H3 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]a HETNAM 2 0H3 mino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-on HETNAM 3 0H3 e FORMUL 0H3 C23 H31 N5 O4 RESIDUE 0H4 50 CONECT N3 2 C19 C3 CONECT C4 3 N1 C5 H3 CONECT N2 3 C2 C3 H2 CONECT C7 3 C6 C9 H5 CONECT C6 3 C7 C8 C5 CONECT C9 3 C7 N1 O2 CONECT C13 4 C12 C14 H12 H11 CONECT C20 4 C18 H22 H21 H20 CONECT C8 4 C6 F1 F2 F3 CONECT C18 3 C20 C19 C17 CONECT C16 3 C3 C17 H17 CONECT C19 3 N3 C18 H19 CONECT N1 3 C4 C9 C1 CONECT C1 4 N1 C2 C10 H1 CONECT C2 3 N2 C1 O1 CONECT O1 1 C2 CONECT C3 3 N3 N2 C16 CONECT C5 3 C4 C6 H4 CONECT O2 1 C9 CONECT C10 4 C1 C11 H6 H7 CONECT C11 4 C10 C12 C15 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C14 4 C13 C15 H14 H13 CONECT C15 4 C11 C14 H16 H15 CONECT C17 3 C18 C16 H18 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H3 1 C4 CONECT H2 1 N2 CONECT H5 1 C7 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H22 1 C20 CONECT H21 1 C20 CONECT H20 1 C20 CONECT H17 1 C16 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H4 1 C5 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H14 1 C14 CONECT H13 1 C14 CONECT H16 1 C15 CONECT H15 1 C15 CONECT H18 1 C17 END HET 0H4 50 HETNAM 0H4 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4- HETNAM 2 0H4 (trifluoromethyl)pyridin-1(2H)-yl]propanamide FORMUL 0H4 C20 H22 F3 N3 O2 RESIDUE 0H5 32 CONECT C4 3 C3 C5 N7 CONECT C6 3 C1 C5 H1 CONECT C13 4 O11 H2 H3 H4 CONECT C8 3 N7 N9 H5 CONECT C18 3 C14 C17 H6 CONECT C19 4 N16 H7 H8 H9 CONECT C1 3 C6 C2 O11 CONECT C2 3 C1 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C5 3 C4 C6 C10 CONECT N7 2 C4 C8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N12 CONECT O11 2 C13 C1 CONECT N12 3 C10 C14 H12 CONECT C14 3 C18 N12 N15 CONECT N15 2 C14 N16 CONECT N16 3 C19 N15 C17 CONECT C17 3 C18 N16 H13 CONECT H1 1 C6 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 N12 CONECT H13 1 C17 END HET 0H5 32 HETNAM 0H5 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amin HETNAM 2 0H5 e FORMUL 0H5 C13 H13 N5 O1 RESIDUE 0H6 47 CONECT C4 4 C2 C5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C6 4 C7 C5 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C13 3 C12 C14 H9 CONECT C21 3 N1 C22 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C18 3 C15 O19 O20 CONECT C16 3 C15 N17 H13 CONECT N1 3 C21 C2 C24 CONECT C2 4 C4 N1 C3 H14 CONECT C3 3 C2 N10 O11 CONECT C5 4 C4 C6 C9 H15 CONECT N10 3 C3 C12 H16 CONECT O11 1 C3 CONECT C12 3 C13 N10 N17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C18 C16 C14 CONECT N17 2 C16 C12 CONECT O19 1 C18 CONECT O20 2 C18 H18 CONECT C22 3 C21 N23 C25 CONECT N23 2 C22 C24 CONECT C24 3 N1 N23 H19 CONECT C25 4 C22 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C13 CONECT H10 1 C21 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C16 CONECT H14 1 C2 CONECT H15 1 C5 CONECT H16 1 N10 CONECT H17 1 C14 CONECT H18 1 O20 CONECT H19 1 C24 END HET 0H6 47 HETNAM 0H6 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidaz HETNAM 2 0H6 ol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid FORMUL 0H6 C18 H19 F3 N4 O3 RESIDUE 0H7 39 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 C11 C17 CONECT C3 4 C2 C4 C8 H2 CONECT C4 4 C3 N5 H3 H4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N5 C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C3 C7 C9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 N5 C9 H13 H14 CONECT C11 3 C2 C12 S16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 CL1 S16 CONECT CL1 1 C14 CONECT S16 2 C11 C14 CONECT C17 3 C2 C18 S22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 CL2 S22 CONECT CL2 1 C20 CONECT S22 2 C17 C20 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C18 CONECT H18 1 C19 END HET 0H7 39 HETNAM 0H7 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2 HETNAM 2 0H7 -yl)]methanol FORMUL 0H7 C16 H17 Cl2 N1 O1 S2 RESIDUE 0H8 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P O8 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 HG1 HG24 CONECT CD1 4 CG3 CE HD1 HD21 CONECT CE 4 CD1 NZ HE1 HE2 CONECT NZ 3 CE HNZ1 HNZ2 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG3 CONECT HG24 1 CG3 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT O8 2 P H35 CONECT H35 1 O8 END HET 0H8 67 HETNAM 0H8 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosph HETNAM 2 0H8 onopentyl]-L-prolinamide FORMUL 0H8 C19 H35 N4 O8 P1 RESIDUE 0H9 31 CONECT CAA 4 OAM H1 H2 H3 CONECT CAE 3 CAG CAN H4 CONECT CAF 3 CAH CAN H5 CONECT CAG 3 CAE CAO H6 CONECT CAH 3 CAF CAO H7 CONECT CAI 4 CAK NAL H8 H9 CONECT CAJ 4 CAN NAL H10 H11 CONECT CAK 4 CAI SAP H12 H13 CONECT CAN 3 CAE CAF CAJ CONECT CAO 3 CAG CAH OAM CONECT NAL 3 CAI CAJ H14 CONECT OAB 1 SAP CONECT OAC 2 SAP H15 CONECT OAD 1 SAP CONECT OAM 2 CAA CAO CONECT SAP 4 CAK OAB OAC OAD CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAL CONECT H15 1 OAC END HET 0H9 31 HETNAM 0H9 2-[(4-methoxybenzyl)amino]ethanesulfonic acid FORMUL 0H9 C10 H15 N1 O4 S1 RESIDUE 0HD 37 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C02 H2 CONECT C13 3 N12 C21 C14 CONECT C15 3 C14 C16 C19 CONECT C20 3 C21 C16 H3 CONECT C21 3 C13 C20 H4 CONECT O01 1 C02 CONECT C02 3 N12 O01 N03 CONECT N03 3 C02 C04 H5 CONECT C04 4 N03 C05 H6 H7 CONECT C05 4 C04 C06 H8 H9 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 C09 H11 CONECT C09 3 C10 C08 H12 CONECT C11 3 C10 C06 H13 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C20 N17 CONECT N17 3 C16 N18 H15 CONECT N18 2 N17 C19 CONECT C19 3 C15 N18 H16 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 N03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C09 CONECT H13 1 C11 CONECT H14 1 C14 CONECT H15 1 N17 CONECT H16 1 C19 END HET 0HD 37 HETNAM 0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea FORMUL 0HD C16 H16 N4 O1 RESIDUE 0HG 51 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N1 3 CD CA1 H1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C7 CONECT BR 1 C4 CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 HC2 CONECT C3 3 C2 C4 H31 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 SG C11 H71 H72 CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C8 HA2 HA3 CONECT C8 3 CA2 O2 OXT1 CONECT O2 1 C8 CONECT OXT1 2 C8 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H3 1 N CONECT HA1 1 CA1 CONECT H1 1 N1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HC2 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0HG 51 HETSYN 0HG S-(p-bromobenzyl)-glutathione HETNAM 0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)- HETNAM 2 0HG L-cysteinylglycine FORMUL 0HG C17 H23 Br1 N3 O6 S1 1+ RESIDUE 0HH 64 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C11 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT C11 4 SG C2 H11 H12 CONECT C2 4 C11 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 CC HA2 HA3 CONECT CC 3 CA2 O2 OXT1 CONECT O2 1 CC CONECT OXT1 2 CC HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0HH 64 HETNAM 0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine FORMUL 0HH C19 H35 N3 O6 S1 RESIDUE 0HJ 193 CONECT C10 4 C09 C11 O19 H1 CONECT C21 4 C12 O23 H2 H3 CONECT C24 3 C26 O23 O25 CONECT C26 4 C24 C27 C43 H4 CONECT C28 4 C27 C29 H5 H6 CONECT C01 4 C02 C06 O16 H7 CONECT C02 4 C01 C03 O17 H8 CONECT C03 4 C02 C04 O22 H9 CONECT C04 4 C03 O05 O07 H10 CONECT C06 4 C01 C14 O05 H11 CONECT C08 4 C09 O07 O13 H12 CONECT C09 4 C10 C08 O18 H13 CONECT C11 4 C10 C12 O20 H14 CONECT C12 4 C21 C11 O13 H15 CONECT C14 4 C06 O15 H16 H17 CONECT C27 4 C26 C28 H18 H19 CONECT C29 4 C28 C30 H20 H21 CONECT C30 4 C29 C31 H22 H23 CONECT C31 4 C30 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 4 C33 C35 H30 H31 CONECT C35 4 C34 C36 H32 H33 CONECT C36 4 C35 C37 H34 H35 CONECT C37 4 C36 C38 H36 H37 CONECT C38 4 C37 C39 H38 H39 CONECT C39 4 C38 C40 H40 H41 CONECT C40 4 C39 C41 H42 H43 CONECT C41 4 C40 C42 H44 H45 CONECT C42 4 C41 C62 H46 H47 CONECT C43 4 C26 C45 O44 H48 CONECT C45 4 C43 C46 H49 H50 CONECT C46 4 C45 C47 H51 H52 CONECT C47 4 C46 C48 H53 H54 CONECT C48 4 C47 C49 H55 H56 CONECT C49 4 C48 C50 H57 H58 CONECT C50 4 C49 C51 H59 H60 CONECT C51 4 C50 C52 H61 H62 CONECT C52 4 C51 C53 H63 H64 CONECT C53 4 C52 C54 H65 H66 CONECT C54 4 C53 C55 H67 H68 CONECT C55 4 C54 C56 H69 H70 CONECT C56 4 C55 C57 H71 H72 CONECT C57 4 C56 C58 H73 H74 CONECT C58 4 C57 C59 H75 H76 CONECT C59 4 C58 C60 H77 H78 CONECT C60 4 C59 C61 H79 H80 CONECT C61 4 C60 C67 H81 H82 CONECT C62 4 C42 C63 H83 H84 CONECT C63 4 C62 C64 H85 H86 CONECT C64 4 C63 C65 H87 H88 CONECT C65 4 C64 C66 H89 H90 CONECT C66 4 C65 H91 H92 H93 CONECT C67 4 C61 C68 C71 H94 CONECT C68 4 C67 C69 C71 H95 CONECT C69 4 C68 C70 H96 H97 CONECT C70 4 C69 H98 H99 C1 CONECT C71 4 C67 C68 H101 H102 CONECT O05 2 C04 C06 CONECT O07 2 C04 C08 CONECT O13 2 C08 C12 CONECT O15 2 C14 H103 CONECT O16 2 C01 H104 CONECT O17 2 C02 H105 CONECT O18 2 C09 H106 CONECT O19 2 C10 H107 CONECT O20 2 C11 H108 CONECT O22 2 C03 H109 CONECT O23 2 C21 C24 CONECT O25 1 C24 CONECT O44 2 C43 H110 CONECT H1 1 C10 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C26 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C01 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C04 CONECT H11 1 C06 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C36 CONECT H36 1 C37 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C38 CONECT H40 1 C39 CONECT H41 1 C39 CONECT H42 1 C40 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C41 CONECT H46 1 C42 CONECT H47 1 C42 CONECT H48 1 C43 CONECT H49 1 C45 CONECT H50 1 C45 CONECT H51 1 C46 CONECT H52 1 C46 CONECT H53 1 C47 CONECT H54 1 C47 CONECT H55 1 C48 CONECT H56 1 C48 CONECT H57 1 C49 CONECT H58 1 C49 CONECT H59 1 C50 CONECT H60 1 C50 CONECT H61 1 C51 CONECT H62 1 C51 CONECT H63 1 C52 CONECT H64 1 C52 CONECT H65 1 C53 CONECT H66 1 C53 CONECT H67 1 C54 CONECT H68 1 C54 CONECT H69 1 C55 CONECT H70 1 C55 CONECT H71 1 C56 CONECT H72 1 C56 CONECT H73 1 C57 CONECT H74 1 C57 CONECT H75 1 C58 CONECT H76 1 C58 CONECT H77 1 C59 CONECT H78 1 C59 CONECT H79 1 C60 CONECT H80 1 C60 CONECT H81 1 C61 CONECT H82 1 C61 CONECT H83 1 C62 CONECT H84 1 C62 CONECT H85 1 C63 CONECT H86 1 C63 CONECT H87 1 C64 CONECT H88 1 C64 CONECT H89 1 C65 CONECT H90 1 C65 CONECT H91 1 C66 CONECT H92 1 C66 CONECT H93 1 C66 CONECT H94 1 C67 CONECT H95 1 C68 CONECT H96 1 C69 CONECT H97 1 C69 CONECT H98 1 C70 CONECT H99 1 C70 CONECT H101 1 C71 CONECT H102 1 C71 CONECT H103 1 O15 CONECT H104 1 O16 CONECT H105 1 O17 CONECT H106 1 O18 CONECT H107 1 O19 CONECT H108 1 O20 CONECT H109 1 O22 CONECT H110 1 O44 CONECT C1 4 C70 C2 H100 H111 CONECT C2 4 C1 C3 H112 H113 CONECT C3 4 C2 C4 H114 H115 CONECT C4 4 C3 H116 H117 H118 CONECT H100 1 C1 CONECT H111 1 C1 CONECT H112 1 C2 CONECT H113 1 C2 CONECT H114 1 C3 CONECT H115 1 C3 CONECT H116 1 C4 CONECT H117 1 C4 CONECT H118 1 C4 END HET 0HJ 193 HETNAM 0HJ 6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hyd HETNAM 2 0HJ roxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha HETNAM 3 0HJ -D-glucopyranoside FORMUL 0HJ C62 H118 O13 RESIDUE 0HK 48 CONECT C28 3 O29 O11 C30 CONECT O29 1 C28 CONECT C31 3 C34 S37 C30 CONECT C32 3 C41 S44 C30 CONECT C34 3 C31 C35 H1 CONECT C35 3 C34 C36 H2 CONECT C36 3 C35 S37 H3 CONECT C41 3 C32 C42 H4 CONECT C42 3 C41 C43 H5 CONECT C43 3 C42 S44 H6 CONECT O10 2 C8 C9 CONECT O11 2 C28 C5 CONECT O33 2 C30 H7 CONECT S37 2 C31 C36 CONECT S44 2 C32 C43 CONECT C1 4 N2 H8 H9 H10 CONECT C3 4 C4 C9 N2 H11 CONECT C4 4 C3 C5 H12 H13 CONECT C5 4 O11 C4 C6 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 N2 H17 CONECT C8 4 O10 C7 C9 H18 CONECT C9 4 O10 C3 C8 H19 CONECT C12 4 N2 H20 H21 H22 CONECT C30 4 C28 C31 C32 O33 CONECT N2 4 C1 C3 C7 C12 CONECT H1 1 C34 CONECT H2 1 C35 CONECT H3 1 C36 CONECT H4 1 C41 CONECT H5 1 C42 CONECT H6 1 C43 CONECT H7 1 O33 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 END HET 0HK 48 HETSYN 0HK Tiotropium HETNAM 0HK (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy HETNAM 2 0HK }-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nona HETNAM 3 0HK ne FORMUL 0HK C19 H22 N1 O4 S2 1+ RESIDUE 0HL 63 CONECT CAN 3 CAS CAG H1 CONECT CAS 3 CAN CAY CAX CONECT CAY 3 CAS CBC H2 CONECT CBC 3 CAY OBG CBF CONECT OBG 2 CBC CBI CONECT CBI 4 OBG H3 H4 H5 CONECT CBF 3 CBC CBB H6 CONECT CBB 3 CBF CAX H7 CONECT CAX 3 CAS CBB CAT CONECT CAT 3 CAX CAO H8 CONECT CAO 3 CAT CAG H9 CONECT CAG 3 CAN CAO SAC CONECT SAC 4 CAG OAH OAI N CONECT OAH 1 SAC CONECT OAI 1 SAC CONECT N 3 SAC CAD CA CONECT CAD 4 N CAJ H10 H11 CONECT CAJ 3 CAD CAP CAQ CONECT CAP 3 CAJ CAU H12 CONECT CAU 3 CAP SAV H13 CONECT SAV 2 CAU CAQ CONECT CAQ 3 CAJ SAV H14 CONECT CA 4 N C CB H15 CONECT C 3 CA O NAK CONECT O 1 C CONECT CB 4 CA CAM H16 H17 CONECT CAM 4 CB NAK H18 H19 CONECT NAK 3 C CAM CAR CONECT CAR 4 NAK CAW H20 H21 CONECT CAW 3 CAR CAZ CBA CONECT CAZ 3 CAW CBD H22 CONECT CBA 3 CAW SBE H23 CONECT SBE 2 CBA CBD CONECT CBD 3 CAZ SBE CBH CONECT CBH 3 CBD NBK NBJ CONECT NBK 2 CBH H24 CONECT NBJ 3 CBH H25 H26 CONECT H1 1 CAN CONECT H2 1 CAY CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBI CONECT H6 1 CBF CONECT H7 1 CBB CONECT H8 1 CAT CONECT H9 1 CAO CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAP CONECT H13 1 CAU CONECT H14 1 CAQ CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAZ CONECT H23 1 CBA CONECT H24 1 NBK CONECT H25 1 NBJ CONECT H26 1 NBJ END HET 0HL 63 HETNAM 0HL 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thioph HETNAM 2 0HL en-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thioph HETNAM 3 0HL ene-2-carboximidamide FORMUL 0HL C26 H26 N4 O4 S3 RESIDUE 0HM 55 CONECT CAB 3 CAC CAA H1 CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAF H4 CONECT CAF 3 CAE CAA H5 CONECT CAA 3 CAB CAF CAL CONECT CAL 4 CAA NAG H6 H7 CONECT NAG 3 CAL CAK CAH CONECT CAK 3 NAG CAJ H8 CONECT CAJ 3 CAK NAI H9 CONECT NAI 2 CAJ CAH CONECT CAH 3 NAG NAI CBD CONECT CBD 4 CAH NAN H10 H11 CONECT NAN 3 CBD CAM CAO CONECT CAM 3 NAN CAQ H12 CONECT CAQ 3 CAM CAR H13 CONECT CAR 3 CAQ CAP H14 CONECT CAP 3 CAR OBE CAO CONECT OBE 2 CAP H15 CONECT CAO 3 NAN CAP CAS CONECT CAS 3 CAO OAU NAT CONECT OAU 1 CAS CONECT NAT 3 CAS CAX H16 CONECT CAX 3 NAT CAY CAW CONECT CAY 3 CAX CAZ H17 CONECT CAZ 3 CAY CBA H18 CONECT CAW 3 CAX CAV H19 CONECT CAV 3 CAW CBA H20 CONECT CBA 3 CAZ CAV CBB CONECT CBB 4 CBA NBC H21 H22 CONECT NBC 3 CBB H23 H24 CONECT H1 1 CAB CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CAR CONECT H15 1 OBE CONECT H16 1 NAT CONECT H17 1 CAY CONECT H18 1 CAZ CONECT H19 1 CAW CONECT H20 1 CAV CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 NBC CONECT H24 1 NBC END HET 0HM 55 HETNAM 0HM 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-im HETNAM 2 0HM idazol-2-yl)methyl]-3-hydroxypyridinium FORMUL 0HM C24 H24 N5 O2 1+ RESIDUE 0HN 18 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE OAH CAK CONECT OAH 2 CAL CAF CONECT CAF 4 OAH OAG H3 H6 CONECT OAG 2 CAF CAK CONECT CAK 3 CAL OAG CAD CONECT CAD 3 CAK CAC H4 CONECT CAC 3 CAJ CAD H5 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAF END HET 0HN 18 HETSYN 0HN benzo[d][1,3]dioxole-5-carboxylic acid HETNAM 0HN 1,3-benzodioxole-5-carboxylic acid FORMUL 0HN C8 H6 O4 RESIDUE 0HO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE NAG CAK CONECT NAG 2 CAL SAH CONECT SAH 2 NAG NAF CONECT NAF 2 SAH CAK CONECT CAK 3 CAL NAF CAD CONECT CAD 3 CAK CAC H3 CONECT CAC 3 CAJ CAD H4 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAC END HET 0HO 16 HETNAM 0HO 2,1,3-benzothiadiazole-5-carboxylic acid FORMUL 0HO C7 H4 N2 O2 S1 RESIDUE 0HP 48 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S22 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C23 CONECT C07 3 C06 C08 S22 CONECT C08 4 C07 N09 H081 H082 CONECT C10 3 C12 N09 O11 CONECT C12 4 C10 C13 H122 H121 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 N19 H181 CONECT C20 3 C16 C21 H201 CONECT C21 3 C13 C20 H211 CONECT C23 3 C06 C24 C28 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 H281 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT N19 3 C15 C18 H191 CONECT O11 1 C10 CONECT S22 2 C04 C07 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H012 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H191 1 N19 CONECT H011 1 N01 END HET 0HP 48 HETNAM 0HP ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2 HETNAM 2 0HP -(1~{H}-indol-6-yl)ethanamide FORMUL 0HP C22 H20 N4 O S RESIDUE 0HQ 5 CONECT C1 3 N1 H1 H2 CONECT N1 2 C1 N2 CONECT N2 1 N1 CONECT H1 1 C1 CONECT H2 1 C1 END HET 0HQ 5 HETSYN 0HQ DIAZOMETHYL GROUP HETNAM 0HQ diazomethane FORMUL 0HQ C1 H2 N2 RESIDUE 0HT 85 CONECT O 2 C H47 CONECT C 4 O CZ CA H48 CONECT CZ 4 C N1 HZA HZB CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT N1 3 CZ CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB2 CONECT CG11 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4 CG11 HD11 HD12 HD13 CONECT N3 3 C2 CA3 HN2 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG3 HBC1 HBC2 CONECT CG3 3 CB3 CD12 CD21 CONECT CD12 3 CG3 CE1 HD14 CONECT CD21 3 CG3 CE2 HD21 CONECT CE1 3 CD12 CZ1 HE1 CONECT CE2 3 CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HZA 1 CZ CONECT HZB 1 CZ CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HN2 1 N3 CONECT HA3 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD14 1 CD12 CONECT HD21 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H47 1 O CONECT H48 1 C END HET 0HT 85 HETNAM 0HT methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-va HETNAM 2 0HT lyl-L-isoleucyl-L-phenylalaninate FORMUL 0HT C28 H48 N4 O5 RESIDUE 0HV 35 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C18 CONECT N07 3 C04 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 N21 CONECT C12 3 C11 C13 C14 CONECT C13 3 C08 C12 C17 CONECT C14 3 C12 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 C13 C16 H11 CONECT C18 3 C06 O19 O20 CONECT O19 2 C18 H12 CONECT O20 1 C18 CONECT N21 3 C11 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 O19 END HET 0HV 35 HETNAM 0HV 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid FORMUL 0HV C17 H12 N2 O4 RESIDUE 0HW 52 CONECT C11 4 C21 O5 H11 H12 CONECT C21 4 C11 H21 H22 H23 CONECT O5 2 C11 C1 CONECT O1 1 C1 CONECT C1 3 O5 O1 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C4 H31 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 OXT CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT OXT 2 C5 HXT CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET 0HW 52 HETSYN 0HW CA030 HETNAM 0HW N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L HETNAM 2 0HW -proline FORMUL 0HW C17 H26 N2 O7 RESIDUE 0HX 41 CONECT C14 4 C15 C13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C5 3 C6 C4 O5 CONECT C6 3 C5 O6B O6A CONECT C4 3 C5 C3 H4 CONECT C3 4 C2 C4 O3 H3 CONECT C7 3 C8 N2 O6 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT C13 4 C14 C12 O1 H13 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C13 C11 H121 H122 CONECT O1 2 C1 C13 CONECT O5 2 C1 C5 CONECT O6B 2 C6 HO6B CONECT O6A 1 C6 CONECT O3 2 C3 HO3 CONECT O6 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO6B 1 O6B CONECT HO3 1 O3 END HET 0HX 41 HETSYN 0HX pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-h HETSYN 2 0HX ex-4-enopyranosiduronic acid; pentan-3-yl 2-acetamido-2 HETSYN 3 0HX ,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; penta HETSYN 4 0HX n-3-yl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduron HETSYN 5 0HX ic acid; pentan-3-yl 2-acetamido-2,4-dideoxy-threo-hex- HETSYN 6 0HX 4-enosiduronic acid HETNAM 0HX pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4 HETNAM 2 0HX -enopyranosiduronic acid FORMUL 0HX C13 H21 N1 O6 RESIDUE 0HY 33 CONECT O1 1 C2 CONECT N1 3 C9 H1 H2 CONECT C1 3 C2 C6 C7 CONECT C2 3 O1 C1 N5 CONECT N2 2 C6 C9 CONECT C3 3 C8 O2 O3 CONECT N3 2 C4 N4 CONECT C4 3 N3 C7 C11 CONECT C5 4 O3 H3 H4 H5 CONECT C6 3 C1 N2 N4 CONECT C7 3 C1 C4 O4 CONECT C8 4 C3 C11 H6 H7 CONECT N4 3 N3 C6 H14 CONECT C9 3 N1 N2 N5 CONECT C10 4 C11 H8 H9 H10 CONECT N5 3 C2 C9 H11 CONECT O2 1 C3 CONECT O3 2 C3 C5 CONECT C11 4 C4 C8 C10 H12 CONECT O4 1 C7 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 N5 CONECT H12 1 C11 CONECT H14 1 N4 END HET 0HY 33 HETNAM 0HY methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyri HETNAM 2 0HY mido[4,5-c]pyridazin-3-yl)butanoate FORMUL 0HY C11 H13 N5 O4 RESIDUE 0HZ 38 CONECT N 3 CA CD C1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 N CA1 O1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0HZ 38 HETSYN 0HZ CI-4; [cyclo-(l-Arg-d-Pro)] HETNAM 0HZ amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyra HETNAM 2 0HZ zin-3-yl]propyl}amino)methaniminium FORMUL 0HZ C11 H20 N5 O2 1+ RESIDUE 0I0 78 CONECT C13 3 C12 C14 N16 CONECT C15 3 C21 C9 C14 CONECT C17 3 N16 N18 O24 CONECT C21 4 C15 H1 H2 H3 CONECT C22 4 N16 H4 H5 H6 CONECT C26 3 C25 N27 O28 CONECT C1 4 C2 C6 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 C5 O20 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT C8 3 C5 C9 O10 CONECT C9 3 C15 C8 C11 CONECT C11 3 C9 C12 H15 CONECT C12 3 C13 C11 H16 CONECT C14 3 C13 C15 C19 CONECT C19 3 C14 N18 O23 CONECT C25 4 C26 N18 H17 H18 CONECT C29 4 C30 N27 H19 H20 CONECT C30 4 C29 O31 H21 H22 CONECT C32 3 C33 C37 O31 CONECT C33 3 C32 C34 C42 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 3 C35 C37 H23 CONECT C37 3 C32 C36 H24 CONECT C38 3 C34 C39 C44 CONECT C39 3 C38 C40 C47 CONECT C40 3 C39 C41 H25 CONECT C41 3 C35 C40 H26 CONECT C42 3 C33 C43 H27 CONECT C43 3 C42 C44 H28 CONECT C44 3 C38 C43 C45 CONECT C45 3 C44 C46 H29 CONECT C46 3 C45 C47 H30 CONECT C47 3 C39 C46 H31 CONECT N16 3 C13 C17 C22 CONECT N18 3 C17 C19 C25 CONECT N27 3 C26 C29 H32 CONECT O7 2 C6 H33 CONECT O10 1 C8 CONECT O20 1 C4 CONECT O23 1 C19 CONECT O24 1 C17 CONECT O28 1 C26 CONECT O31 2 C30 C32 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C36 CONECT H24 1 C37 CONECT H25 1 C40 CONECT H26 1 C41 CONECT H27 1 C42 CONECT H28 1 C43 CONECT H29 1 C45 CONECT H30 1 C46 CONECT H31 1 C47 CONECT H32 1 N27 CONECT H33 1 O7 END HET 0I0 78 HETNAM 0I0 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6- HETNAM 2 0I0 oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl] HETNAM 3 0I0 -N-(2-pyren-1-yloxyethyl)ethanamide FORMUL 0I0 C37 H31 N3 O7 RESIDUE 0I1 46 CONECT C5 4 C2 N4 H1 H2 CONECT C6 3 C8 N4 O7 CONECT C8 4 C6 C13 C9 H3 CONECT C10 4 C9 N11 H4 H5 CONECT C13 4 C8 C12 H6 H7 CONECT C15 3 C14 N16 H8 CONECT C17 3 N16 N18 H9 CONECT C20 3 C21 C26 C19 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 H11 CONECT C26 3 C20 C25 H12 CONECT F1 1 C2 CONECT C2 4 C5 F1 C3 H13 CONECT C3 4 C2 N4 H14 H15 CONECT N4 3 C5 C6 C3 CONECT O7 1 C6 CONECT C9 4 C8 C10 H16 H17 CONECT N11 3 C10 C12 C14 CONECT C12 4 C13 N11 H18 H19 CONECT C14 3 C15 N11 C19 CONECT N16 2 C15 C17 CONECT N18 2 C17 C19 CONECT C19 3 C20 C14 N18 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C26 C23 H20 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C26 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C25 END HET 0I1 46 HETNAM 0I1 (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin- HETNAM 2 0I1 5-yl]piperidin-4-yl}methanone FORMUL 0I1 C19 H20 F2 N4 O RESIDUE 0I2 48 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S19 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C20 CONECT C07 3 C06 C08 S19 CONECT C08 4 C07 N09 H082 H081 CONECT C10 3 C12 N09 O11 CONECT C12 4 C10 C13 C18 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 O16 H151 H152 CONECT C17 4 C18 O16 H172 H171 CONECT C18 4 C12 C17 H181 H182 CONECT C20 3 C06 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT O11 1 C10 CONECT O16 2 C15 C17 CONECT S19 2 C04 C07 CONECT H051 1 C05 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H012 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H011 1 N01 END HET 0I2 48 HETNAM 0I2 (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)m HETNAM 2 0I2 ethyl]oxepane-4-carboxamide FORMUL 0I2 C19 H23 N3 O2 S RESIDUE 0I3 62 CONECT CAA 4 CAE CAI CAV CBA CONECT CAB 4 CAU H1 H2 H3 CONECT CAC 4 CAH CAU H4 H5 CONECT CAD 4 CAE CAK CAN OAZ CONECT CAE 4 CAA CAD CAF H6 CONECT CAF 4 CAE CAG H7 H8 CONECT CAG 4 CAF CAH H9 H10 CONECT CAH 4 CAC CAG CAI CAO CONECT CAI 4 CAA CAH CAQ H11 CONECT CAK 4 CAD H12 H13 H14 CONECT CAL 3 CAP CAU OAM CONECT CAN 4 CAD H15 H16 H17 CONECT CAO 4 CAH CAP CAS CBB CONECT CAP 4 CAL CAO CAQ CAR CONECT CAQ 4 CAI CAP H18 H19 CONECT CAR 4 CAP H20 H21 H22 CONECT CAS 4 CAO CAT CBC H23 CONECT CAT 4 CAS CAU H24 H25 CONECT CAU 4 CAB CAC CAL CAT CONECT CAV 3 CAA CAW H26 CONECT CAW 3 CAV CAX H27 CONECT CAX 3 CAW OAY OAZ CONECT CBA 4 CAA H28 H29 H30 CONECT CBB 4 CAO OAJ H31 H32 CONECT CBC 3 CAS OAJ OBD CONECT OAJ 2 CBB CBC CONECT OAM 1 CAL CONECT OAY 1 CAX CONECT OAZ 2 CAD CAX CONECT OBD 1 CBC CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 CAS CONECT H24 1 CAT CONECT H25 1 CAT CONECT H26 1 CAV CONECT H27 1 CAW CONECT H28 1 CBA CONECT H29 1 CBA CONECT H30 1 CBA CONECT H31 1 CBB CONECT H32 1 CBB END HET 0I3 62 HETNAM 0I3 Andilesin C FORMUL 0I3 C25 H32 O5 RESIDUE 0I5 62 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 C4 CB1 HA1 CONECT C4 3 CA1 O3 CM CONECT O3 1 C4 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD HG1 HG2 CONECT CD 3 CG1 CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C4 F1 HM1 HM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT F1 1 CM CONECT HM1 1 CM CONECT HM2 1 CM END HET 0I5 62 HETSYN 0I5 Morpholino-Leu-homoPhe-FMK HETNAM 0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morph HETNAM 2 0I5 olin-4-ylcarbonyl)-L-leucinamide FORMUL 0I5 C22 H32 F1 N3 O4 RESIDUE 0I6 51 CONECT C1 4 C H1 H2 TE CONECT O5 1 S CONECT O4 1 S CONECT S 4 O5 O4 N C15 CONECT N 3 S H4 H5 CONECT C15 3 S C14 C16 CONECT C14 3 C15 C13 H6 CONECT C13 3 C14 C12 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C12 H9 CONECT C12 3 C13 C17 SE CONECT SE 2 C12 C11 CONECT C11 4 SE C H10 H11 CONECT C 4 C1 C11 O H12 CONECT O 2 C H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C CONECT H13 1 O CONECT TE 2 C1 C2 CONECT C2 3 TE C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 O2 CONECT C6 3 C5 C7 O3 CONECT C7 3 C2 C6 H14 CONECT O1 2 C4 C8 CONECT O2 2 C5 C9 CONECT O3 2 C6 C10 CONECT H3 1 C3 CONECT H14 1 C7 CONECT C8 4 O1 H15 H16 H17 CONECT C9 4 O2 H18 H19 H20 CONECT C10 4 O3 H21 H22 H23 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C9 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C10 END HET 0I6 51 HETSYN 0I6 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesul HETSYN 2 0I6 fonamide HETNAM 0I6 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-pr HETNAM 2 0I6 opyl]selanylbenzenesulfonamide FORMUL 0I6 C18 H23 N O6 S Se Te RESIDUE 0I7 98 CONECT C13 3 C12 C14 H1 CONECT C15 3 C20 C14 C16 CONECT C20 3 C15 N19 O24 CONECT C21 4 C16 H2 H3 H4 CONECT C22 4 N17 H5 H6 H7 CONECT C26 4 C25 N27 H8 H9 CONECT C28 3 C29 N27 H10 CONECT B51 4 F52 F53 N43 N50 CONECT C1 3 C2 C6 H11 CONECT C2 4 C1 C3 H12 H13 CONECT C3 4 C2 C4 H14 H15 CONECT C4 3 C3 C5 O11 CONECT C5 4 C4 C6 C7 H16 CONECT C6 3 C1 C5 O10 CONECT C7 3 C5 C8 O9 CONECT C8 3 C7 C12 C16 CONECT C12 3 C13 C8 H17 CONECT C14 3 C13 C15 N17 CONECT C16 3 C15 C21 C8 CONECT C18 3 N17 N19 O23 CONECT C25 4 C26 N19 H18 H19 CONECT C29 3 C28 C32 N30 CONECT C32 4 C29 O33 H20 H21 CONECT C34 3 C35 C39 O33 CONECT C35 3 C34 C36 H22 CONECT C36 3 C35 C37 H23 CONECT C37 3 C36 C38 C40 CONECT C38 3 C37 C39 H24 CONECT C39 3 C34 C38 H25 CONECT C40 4 C37 C41 C42 H26 CONECT C41 3 C40 C46 N43 CONECT C42 3 C40 C47 N50 CONECT C44 3 C45 C54 N43 CONECT C45 3 C44 C46 H27 CONECT C46 3 C41 C45 C55 CONECT C47 3 C42 C48 C57 CONECT C48 3 C47 C49 H28 CONECT C49 3 C48 C56 N50 CONECT C54 4 C44 H29 H30 H31 CONECT C55 4 C46 H32 H33 H34 CONECT C56 4 C49 H35 H36 H37 CONECT C57 4 C47 H38 H39 H40 CONECT F52 1 B51 CONECT F53 1 B51 CONECT N17 3 C22 C14 C18 CONECT N19 3 C20 C18 C25 CONECT N27 3 C26 C28 N31 CONECT N30 2 C29 N31 CONECT N31 2 N27 N30 CONECT N43 3 B51 C41 C44 CONECT N50 3 B51 C42 C49 CONECT O9 1 C7 CONECT O10 2 C6 H41 CONECT O11 1 C4 CONECT O23 1 C18 CONECT O24 1 C20 CONECT O33 2 C32 C34 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C12 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C38 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C45 CONECT H28 1 C48 CONECT H29 1 C54 CONECT H30 1 C54 CONECT H31 1 C54 CONECT H32 1 C55 CONECT H33 1 C55 CONECT H34 1 C55 CONECT H35 1 C56 CONECT H36 1 C56 CONECT H37 1 C56 CONECT H38 1 C57 CONECT H39 1 C57 CONECT H40 1 C57 CONECT H41 1 O10 END HET 0I7 98 HETNAM 0I7 3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1 HETNAM 2 0I7 ,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6, HETNAM 3 0I7 9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]et HETNAM 4 0I7 hyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cy HETNAM 5 0I7 clohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione FORMUL 0I7 C41 H41 B F2 N7 O6 RESIDUE 0IC 51 CONECT C7 4 O2 H1 H2 H3 CONECT C8 3 C6 O3 C10 CONECT C9 4 O3 H4 H5 H6 CONECT O1 2 C5 C4 CONECT C1 4 C TE H7 H8 CONECT O5 1 S CONECT C5 4 O1 H9 H10 H11 CONECT C6 3 C8 C4 O2 CONECT C4 3 O1 C6 C3 CONECT O4 1 S CONECT C3 3 C4 C2 H12 CONECT O3 2 C8 C9 CONECT C2 3 C3 TE C10 CONECT S 4 O5 O4 N C15 CONECT N 3 S H13 H14 CONECT C15 3 S C14 C16 CONECT C14 3 C15 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C16 3 C15 C17 H17 CONECT C17 3 C16 C12 H18 CONECT C12 3 C13 C17 SE CONECT SE 2 C12 C11 CONECT C11 4 SE C H19 H20 CONECT C 4 C1 C11 O H21 CONECT O 2 C H22 CONECT TE 2 C1 C2 CONECT C10 3 C8 C2 H23 CONECT O2 2 C7 C6 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C3 CONECT H13 1 N CONECT H14 1 N CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C CONECT H22 1 O CONECT H23 1 C10 END HET 0IC 51 HETSYN 0IC 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propy HETSYN 2 0IC l)selanyl)benzenesulfonamide HETNAM 0IC 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-p HETNAM 2 0IC ropyl]selanylbenzenesulfonamide FORMUL 0IC C18 H23 N O6 S Se Te RESIDUE 0IE 100 CONECT O1 1 C2 CONECT C7 3 C6 C21 C8 CONECT C6 3 C7 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 C20 CONECT C2 3 O1 C3 C30 CONECT C10 3 C11 C9 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C22 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 4 C18 C24 C28 H11 CONECT C20 4 C3 O29 H12 H13 CONECT C21 4 C7 H14 H15 H16 CONECT C22 4 C12 H17 H18 H19 CONECT C23 4 C16 H20 H21 H22 CONECT C24 4 C19 C25 C43 C44 CONECT C25 4 C24 C26 H23 H24 CONECT C26 4 C25 C27 O42 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C19 C27 C41 CONECT C30 4 C2 C31 H27 H28 CONECT C31 3 C30 C32 C36 CONECT C32 4 C31 C33 C38 C39 CONECT C33 4 C32 C34 H29 H30 CONECT C34 4 C33 C35 O40 H31 CONECT C35 4 C34 C36 H32 H33 CONECT C36 3 C31 C35 C37 CONECT C37 4 C36 H34 H35 H36 CONECT C38 4 C32 H37 H38 H39 CONECT C39 4 C32 H40 H41 H42 CONECT C41 4 C28 H43 H44 H45 CONECT C43 4 C24 H46 H47 H48 CONECT C44 4 C24 H49 H50 H51 CONECT C8 3 C7 C9 H52 CONECT C9 3 C10 C8 H53 CONECT O29 2 C20 H54 CONECT O40 2 C34 H55 CONECT O42 2 C26 H56 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C37 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 C38 CONECT H40 1 C39 CONECT H41 1 C39 CONECT H42 1 C39 CONECT H43 1 C41 CONECT H44 1 C41 CONECT H45 1 C41 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C44 CONECT H52 1 C8 CONECT H53 1 C9 CONECT H54 1 O29 CONECT H55 1 O40 CONECT H56 1 O42 END HET 0IE 100 HETNAM 0IE Siphonaxanthin FORMUL 0IE C40 H56 O4 RESIDUE 0IF 15 CONECT C02 3 C03 C08 N01 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C08 F07 CONECT C08 3 C02 C06 C09 CONECT C09 2 C08 N10 CONECT F07 1 C06 CONECT N01 3 C02 H4 H5 CONECT N10 1 C09 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 N01 CONECT H5 1 N01 END HET 0IF 15 HETNAM 0IF 2-amino-6-fluorobenzonitrile FORMUL 0IF C7 H5 F N2 RESIDUE 0IG 47 CONECT O 1 C CONECT C 3 O C1 N4 CONECT N 3 C2 C1 C7 CONECT C5 4 N3 H1 H2 H3 CONECT C4 3 N2 N3 O1 CONECT C3 3 N1 C7 N2 CONECT C2 3 N N1 H4 CONECT C1 4 C N H5 H6 CONECT N1 2 C3 C2 CONECT C10 3 C11 C17 N5 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 N6 CONECT C15 3 C14 C16 H9 CONECT C16 3 C11 C15 H10 CONECT C17 3 C10 S H11 CONECT C6 4 N2 H12 H13 H14 CONECT C7 3 N C3 C8 CONECT C8 3 C7 N3 O2 CONECT C9 3 N4 N5 S CONECT N2 3 C4 C3 C6 CONECT N3 3 C5 C4 C8 CONECT N4 3 C C9 H15 CONECT N5 2 C10 C9 CONECT N6 2 C14 N7 CONECT N7 2 N6 N8 CONECT N8 2 N7 H16 CONECT O1 1 C4 CONECT O2 1 C8 CONECT S 2 C17 C9 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 N4 CONECT H16 1 N8 END HET 0IG 47 HETNAM 0IG ~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]pheny HETNAM 2 0IG l]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylid HETNAM 3 0IG ene)purin-7-yl]ethanamide FORMUL 0IG C18 H16 N9 O3 S RESIDUE 0IM 25 CONECT C03 3 C04 C02 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 N07 CONECT C08 3 C09 C15 N07 CONECT C10 3 C09 N11 H3 CONECT C01 3 C02 C06 H4 CONECT C02 3 C03 C01 H5 CONECT C06 3 C05 C01 H6 CONECT C09 3 C08 C10 C12 CONECT C12 3 C09 O13 O14 CONECT C15 4 C08 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT N07 3 C05 C08 N11 CONECT N11 2 C10 N07 CONECT O13 2 C12 H7 CONECT O14 1 C12 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C10 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 O13 END HET 0IM 25 HETNAM 0IM 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid FORMUL 0IM C11 H7 F3 N2 O2 RESIDUE 0IN 30 CONECT CAE 3 CAF CAG CAI CONECT CAF 4 CAE CAJ HAF HAFA CONECT CAG 3 CAE CAH OAO CONECT CAH 3 CAG NAK CAM CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAP CAR CONECT NAK 2 CAH CAQ CONECT NAL 2 CAP CAS CONECT CAM 3 CAH CAN CAT CONECT CAN 3 CAI CAM HAN CONECT OAO 2 CAG HOAO CONECT CAP 3 CAJ NAL HAP CONECT CAQ 3 NAK CAV HAQ CONECT CAR 3 CAJ CAU HAR CONECT CAS 3 NAL CAU HAS CONECT CAT 3 CAM CAV HAT CONECT CAU 3 CAR CAS HAU CONECT CAV 3 CAQ CAT HAV CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 0IN 30 HETNAM 0IN 7-(pyridin-3-ylmethyl)quinolin-8-ol FORMUL 0IN C15 H12 N2 O1 RESIDUE 0IP 61 CONECT CAA 4 CAB CAF H1 H2 CONECT CAB 3 CAA CAC OAL CONECT CAC 4 CAB CAD CAM CAN CONECT CAD 3 CAC CAE CAG CONECT CAE 4 CAD CAF CAJ CAK CONECT CAF 4 CAA CAE H3 H4 CONECT CAG 3 CAD CAH OAX CONECT CAH 3 CAG CAI OAY CONECT CAI 4 CAH CAJ CAP CBB CONECT CAJ 4 CAE CAI CAS OAO CONECT CAK 4 CAE H5 H6 H7 CONECT CAM 4 CAC H8 H9 H10 CONECT CAN 4 CAC H11 H12 H13 CONECT CAP 4 CAI CAQ CAT H14 CONECT CAQ 4 CAP CAR CAW CBD CONECT CAR 3 CAQ CAS CAZ CONECT CAS 4 CAJ CAR H16 H17 CONECT CAT 3 CAP OAU OBE CONECT CAV 4 CAW CBC OAU H18 CONECT CAW 3 CAQ CAV OBA CONECT CAZ 3 CAR H19 H20 CONECT CBB 4 CAI H22 H23 H24 CONECT CBC 4 CAV H25 H26 H27 CONECT CBD 4 CAQ H28 H29 H30 CONECT OAL 1 CAB CONECT OAO 2 CAJ H31 CONECT OAU 2 CAT CAV CONECT OAX 2 CAG H32 CONECT OAY 1 CAH CONECT OBA 1 CAW CONECT OBE 1 CAT CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAP CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAV CONECT H19 1 CAZ CONECT H20 1 CAZ CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CBB CONECT H25 1 CBC CONECT H26 1 CBC CONECT H27 1 CBC CONECT H28 1 CBD CONECT H29 1 CBD CONECT H30 1 CBD CONECT H31 1 OAO CONECT H32 1 OAX END HET 0IP 61 HETNAM 0IP Terretonin C FORMUL 0IP C24 H30 O7 RESIDUE 0IT 63 CONECT C3 4 S C11 H11 H2A CONECT S 4 C3 O2S O1S N CONECT C11 3 C3 C6 C21 CONECT C6 3 C11 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C31 H4 CONECT C31 3 C4 C21 H3 CONECT C21 3 C11 C31 H21 CONECT O2S 1 S CONECT O1S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 CD C CA1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 3 CA2 O2 HXT CONECT O2 1 C2 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT H11 1 C3 CONECT H2A 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C31 CONECT H21 1 C21 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HXT 1 C2 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0IT 63 HETSYN 0IT CVS1578 HETNAM 0IT amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopi HETNAM 2 0IT peridin-1-yl}acetyl)amino]-5-oxopentyl}amino)methanimin HETNAM 3 0IT ium FORMUL 0IT C20 H31 N6 O5 S1 1+ RESIDUE 0IU 98 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2 CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3 CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C12 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C22 O12 H122 CONECT C22 4 C12 C32 H211 H221 CONECT C32 4 C22 C41 C5 H3 CONECT C41 4 C32 H41 H42 H43 CONECT C5 4 C32 H51 H52 H53 CONECT O12 2 C12 HO11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1 CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H122 1 C12 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H3 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO11 1 O12 END HET 0IU 98 HETSYN 0IU P2-P3 butanediamide renin inhibitor (1) HETNAM 0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R, HETNAM 2 0IU 3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N HETNAM 3 0IU ~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenyl HETNAM 4 0IU ethyl]butanediamide FORMUL 0IU C34 H53 N5 O5 S1 RESIDUE 0IV 69 CONECT C 4 C1 S H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C7 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C7 3 CA O N1 CONECT O 1 C7 CONECT N1 3 CD C7 CA1 CONECT CA1 4 N1 C8 HA2 HA3 CONECT C8 3 CA1 O1 N2 CONECT O1 1 C8 CONECT C21 4 C31 C11 H21 H22 CONECT C31 4 C21 NE H31 H32 CONECT N2 3 C8 CA2 HN2 CONECT CA2 4 N2 C9 CB1 HA1 CONECT C9 3 CA2 O2 H99 CONECT O2 1 C9 CONECT CB1 4 CA2 CG1 HB1 HB21 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C31 CZ CD1 CONECT C11 4 C21 CG1 H11 H12 CONECT CG1 4 CB1 C11 CD1 HG CONECT CD1 4 NE CG1 HD11 HD21 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT HN2 1 N2 CONECT HA1 1 CA2 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD21 1 CD1 CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H99 1 C9 END HET 0IV 69 HETSYN 0IV CVS1694 HETNAM 0IV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0IV N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0IV pan-2-yl}acetamide FORMUL 0IV C23 H34 N6 O5 S1 RESIDUE 0IW 81 CONECT N1 3 C C2 C6 CONECT C 3 N1 O N CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 4 C21 S1 H11 H221 CONECT C21 4 C11 C31 H211 H24 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C1 C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H221 1 C11 CONECT H211 1 C21 CONECT H24 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0IW 81 HETSYN 0IW APC-3316, bound form; 4-Methylpiperazine-1-carboxylic a HETSYN 2 0IW cid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]- HETSYN 3 0IW 2-phenylethyl]amide, bound form HETNAM 0IW Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phe HETNAM 2 0IW nyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide FORMUL 0IW C32 H40 N4 O4 S1 RESIDUE 0IZ 50 CONECT N1 3 C4 C5 H1 CONECT C4 3 N1 O C3 CONECT C5 4 N1 C6 C9 H2 CONECT C6 4 C5 N2 H3 H4 CONECT C7 4 C8 N2 C9 H5 CONECT C8 3 C7 O1 O2 CONECT C10 4 C9 C11 H6 H7 CONECT O1 1 C8 CONECT O2 2 C8 H8 CONECT N2 3 C6 C7 H9 CONECT C9 4 C5 C7 C10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 B H14 H15 CONECT B 4 C12 O5 O4 O3 CONECT O5 2 B H10 CONECT O4 2 B H17 CONECT O3 2 B H18 CONECT O 1 C4 CONECT C3 4 C4 N C1 H19 CONECT N 3 C3 H20 H21 CONECT C1 4 C3 C2 C H23 CONECT C2 4 C1 H24 H25 H26 CONECT C 4 C1 H27 H28 H29 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O2 CONECT H9 1 N2 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H17 1 O4 CONECT H18 1 O3 CONECT H19 1 C3 CONECT H20 1 N CONECT H21 1 N CONECT H23 1 C1 CONECT H24 1 C2 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H27 1 C CONECT H28 1 C CONECT H29 1 C CONECT H10 1 O5 END HET 0IZ 50 HETNAM 0IZ 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-bu HETNAM 2 0IZ tanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-o HETNAM 3 0IZ xidanyl-bis(oxidanyl)boron FORMUL 0IZ C13 H27 B1 N3 O6 1- RESIDUE 0J0 57 CONECT C13 3 C12 N14 H13 CONECT C15 4 C21 N14 C16 H15 CONECT C17 4 C18 N22 C16 H17 CONECT C20 4 C21 C19 N22 H20 CONECT C21 4 C15 C20 H21 H21A CONECT C24 4 N22 H24 H24A H24B CONECT C28 3 O29 N02 C27 CONECT O29 1 C28 CONECT N02 3 C28 C01 C03 CONECT C01 4 N02 H01 H01A H01B CONECT C27 3 C28 C09 H27 CONECT C09 3 C27 C08 O10 CONECT C08 3 C09 C07 C03 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C03 H04 CONECT C03 3 N02 C08 C04 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C13 C11 N26 CONECT N26 2 C12 N25 CONECT N25 2 N26 N14 CONECT N14 3 C13 C15 N25 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N22 4 C17 C20 C24 C23 CONECT C23 4 N22 H23 H23A H23B CONECT C16 4 C15 C17 H16 H16A CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H27 1 C27 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 0J0 57 HETNAM 0J0 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydro HETNAM 2 0J0 quinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azon HETNAM 3 0J0 iabicyclo[3.2.1]octane FORMUL 0J0 C22 H28 N5 O2 1+ RESIDUE 0J1 97 CONECT C02 4 C03 H021 H022 H1 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C03 C05 H042 H041 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 H092 H091 CONECT C10 3 C09 O11 O12 CONECT C13 4 C14 O12 H131 H132 CONECT C14 4 C13 C15 O36 H141 CONECT C15 4 C14 O16 H151 H152 CONECT C21 4 C22 C34 O20 H211 CONECT C22 4 C21 C24 O23 H221 CONECT C24 4 C22 C26 O25 H241 CONECT C26 4 C24 C28 O27 H261 CONECT C28 4 C26 C34 O29 H281 CONECT C34 4 C21 C28 O35 H341 CONECT C37 3 C39 O36 O38 CONECT C39 4 C37 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H411 H412 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 H462 H461 H2 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT O16 2 C15 P17 CONECT O18 1 P17 CONECT O19 2 P17 H3 CONECT O20 2 C21 P17 CONECT O23 2 C22 H231 CONECT O25 2 C24 H251 CONECT O27 2 C26 H271 CONECT O29 2 C28 P30 CONECT O31 2 P30 H4 CONECT O32 2 P30 H5 CONECT O33 1 P30 CONECT O35 2 C34 H351 CONECT O36 2 C14 C37 CONECT O38 1 C37 CONECT P17 4 O16 O18 O19 O20 CONECT P30 4 O29 O31 O32 O33 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H1 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 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 H092 1 C09 CONECT H091 1 C09 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H341 1 C34 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H412 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 H2 1 C46 CONECT H3 1 O19 CONECT H231 1 O23 CONECT H251 1 O25 CONECT H271 1 O27 CONECT H4 1 O31 CONECT H5 1 O32 CONECT H351 1 O35 END HET 0J1 97 HETNAM 0J1 (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetra HETNAM 2 0J1 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 0J1 ropane-1,2-diyl dinonanoate FORMUL 0J1 C27 H52 O16 P2 RESIDUE 0J2 30 CONECT C1 4 C3 C4 H1 H2 CONECT C2 4 C4 H3 H4 H5 CONECT C3 3 C1 O1 O2 CONECT O1 2 C3 H6 CONECT O2 1 C3 CONECT N1 2 N2 C8 CONECT N2 3 N1 C7 H11 CONECT O3 1 C5 CONECT C4 4 C1 C2 C8 H7 CONECT N3 3 C10 H8 H9 CONECT C5 3 O3 C6 N4 CONECT C6 3 C5 C7 C9 CONECT N4 3 C5 C10 H10 CONECT C7 3 N2 C6 N5 CONECT C8 3 N1 C4 C9 CONECT C9 3 C6 C8 O4 CONECT N5 2 C7 C10 CONECT O4 1 C9 CONECT C10 3 N3 N4 N5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 O1 CONECT H7 1 C4 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 N4 CONECT H11 1 N2 END HET 0J2 30 HETNAM 0J2 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J2 5-c]pyridazin-3-yl)butanoic acid FORMUL 0J2 C10 H11 N5 O4 RESIDUE 0J3 54 CONECT CAQ 4 CAO NBE H1 H2 CONECT CAO 4 CAQ NBD H3 H4 CONECT NBD 3 CAO CAA CAP CONECT CAA 4 NBD H6 H7 H8 CONECT CAP 4 NBD CAR H9 H10 CONECT CAR 4 CAP NBE H11 H12 CONECT NBE 3 CAQ CAR CAX CONECT CAX 3 NBE CAM CAJ CONECT CAM 3 CAX CBB H13 CONECT CBB 3 CAM CBA CAZ CONECT CAJ 3 CAX NAT H14 CONECT NAT 2 CAJ CBA CONECT CBA 3 CBB NAT CAN CONECT CAN 3 CBA CAY H15 CONECT CAY 3 CAN CBF CAL CONECT CBF 4 CAY FAE FAF FAD CONECT FAE 1 CBF CONECT FAF 1 CBF CONECT FAD 1 CBF CONECT CAL 3 CAY CAZ H16 CONECT CAZ 3 CBB CAL NAU CONECT NAU 3 CAZ CAS H17 CONECT CAS 4 NAU CAV H18 H19 CONECT CAV 3 CAS CAK CAH CONECT CAK 3 CAV CAW H20 CONECT CAH 3 CAV CAG H21 CONECT CAG 3 CAH CAI H22 CONECT CAI 3 CAG CAW H23 CONECT CAW 3 CAK CAI NBC CONECT NBC 3 CAW OAC OAB CONECT OAC 1 NBC CONECT OAB 1 NBC CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAN CONECT H16 1 CAL CONECT H17 1 NAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAG CONECT H23 1 CAI END HET 0J3 54 HETNAM 0J3 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluo HETNAM 2 0J3 romethyl)quinolin-5-amine FORMUL 0J3 C22 H22 F3 N5 O2 RESIDUE 0J4 27 CONECT O1 1 C4 CONECT C4 3 O1 N1 C3 CONECT N1 3 C4 C1 H4 CONECT C1 3 N1 N5 N2 CONECT N5 3 C1 H1 H2 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C4 C2 C6 CONECT C6 3 C3 O2 C5 CONECT O2 1 C6 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 C6 N4 C7 CONECT C7 4 C5 C10 C8 H5 CONECT C10 4 C7 H6 H7 H8 CONECT C8 3 C7 O4 O3 CONECT O4 2 C8 H9 CONECT O3 1 C8 CONECT H1 1 N5 CONECT H2 1 N5 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 O4 CONECT H4 1 N1 CONECT H3 1 N3 END HET 0J4 27 HETNAM 0J4 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J4 5-c]pyridazin-3-yl)propanoic acid FORMUL 0J4 C9 H9 N5 O4 RESIDUE 0J5 24 CONECT O4 2 C8 H1 CONECT C8 3 O4 O3 C7 CONECT O3 1 C8 CONECT C7 4 C8 C5 H2 H3 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N4 2 C5 N3 CONECT N3 3 N4 C2 H4 CONECT C2 3 C3 N3 N2 CONECT N2 2 C2 C1 CONECT C1 3 N2 N5 N1 CONECT N5 3 C1 H5 H6 CONECT N1 3 C4 C1 H7 CONECT H1 1 O4 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 N1 CONECT H4 1 N3 END HET 0J5 24 HETNAM 0J5 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyr HETNAM 2 0J5 idazin-3-yl)acetic acid FORMUL 0J5 C8 H7 N5 O4 RESIDUE 0J6 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H1 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N22 H2 CONECT N22 3 C23 N21 H3 CONECT N21 2 N22 C18 CONECT C18 3 C19 N21 C17 CONECT C17 3 C18 C16 H4 CONECT C16 3 C15 C17 H5 CONECT N12 3 C13 C8 H6 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H11 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 C20 CONECT H2 1 C23 CONECT H3 1 N22 CONECT H4 1 C17 CONECT H5 1 C16 CONECT H6 1 N12 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 N3 END HET 0J6 34 HETNAM 0J6 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamid HETNAM 2 0J6 e FORMUL 0J6 C15 H11 N7 O1 RESIDUE 0J7 39 CONECT O26 1 C13 CONECT C13 3 O26 N12 C14 CONECT N12 3 C13 C8 H1 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C6 H5 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 N4 N1 CONECT N4 3 C5 N3 H6 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 2 C5 N2 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C16 H9 CONECT C16 3 C17 C15 C20 CONECT C15 3 C14 C16 H10 CONECT C20 3 C16 N25 N21 CONECT N25 2 C20 C24 CONECT C24 3 N25 C23 H11 CONECT C23 3 C24 C22 H12 CONECT C22 3 C23 N21 H13 CONECT N21 2 C20 C22 CONECT H1 1 N12 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N4 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C22 END HET 0J7 39 HETNAM 0J7 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzam HETNAM 2 0J7 ide FORMUL 0J7 C18 H13 N7 O1 RESIDUE 0J8 57 CONECT C4 3 C5 N3 NAS CONECT C5 3 C4 C6 CAL CONECT C6 3 C5 N1 NAX CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAP 4 CAN CBG H1 H2 CONECT CAN 4 CAP NAW H3 H4 CONECT NAW 3 CAN CAO H5 CONECT CAO 4 NAW CAQ H7 H8 CONECT CAQ 4 CAO CBG H9 H10 CONECT CBG 4 CAP CAQ NBI H11 CONECT NBI 3 CBG CAM NAT CONECT CAM 3 NBI CBA H12 CONECT NAT 2 NBI CAJ CONECT CAJ 3 NAT CBA H13 CONECT CBA 3 CAM CAJ CAZ CONECT CAZ 3 CBA CAL CAI CONECT CAL 3 C5 CAZ H14 CONECT CAI 3 CAZ NAS H15 CONECT NAS 2 C4 CAI CONECT C2 3 N1 N3 CBJ CONECT CBJ 4 C2 FAD FAE FAC CONECT FAD 1 CBJ CONECT FAE 1 CBJ CONECT FAC 1 CBJ CONECT NAX 3 C6 CAR H16 CONECT CAR 4 NAX CAY H17 H18 CONECT CAY 3 CAR CAK CAG CONECT CAK 3 CAY CBB H19 CONECT CAG 3 CAY CAF H20 CONECT CAF 3 CAG CAH H21 CONECT CAH 3 CAF CBB H22 CONECT CBB 3 CAK CAH NBH CONECT NBH 3 CBB OAB OAA CONECT OAB 1 NBH CONECT OAA 1 NBH CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 NAW CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CBG CONECT H12 1 CAM CONECT H13 1 CAJ CONECT H14 1 CAL CONECT H15 1 CAI CONECT H16 1 NAX CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAK CONECT H20 1 CAG CONECT H21 1 CAF CONECT H22 1 CAH END HET 0J8 57 HETNAM 0J8 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl HETNAM 2 0J8 ]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine FORMUL 0J8 C23 H21 F3 N8 O2 RESIDUE 0J9 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAW CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAX H2 H3 H4 CONECT CAB 4 CAX H5 H6 H7 CONECT CAC 4 CAX H8 H9 H10 CONECT NAD 3 C6 H11 H12 CONECT CAE 3 CAF CAJ H13 CONECT CAF 3 CAE CAL H14 CONECT CAI 3 CAQ CAG H15 CONECT CAJ 3 CAE CAS H16 CONECT CAK 3 CAS CAG H17 CONECT CAL 3 CAF CAT H18 CONECT NAO 2 CAR NAW CONECT CAQ 3 CAI CAR CAT CONECT CAR 3 C5 NAO CAQ CONECT CAS 3 CAJ CAK CAT CONECT CAT 3 CAL CAQ CAS CONECT NAW 3 C4 NAO CAX CONECT CAX 4 CAA CAB CAC NAW CONECT CAG 3 CAI CAK H19 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 NAD CONECT H12 1 NAD CONECT H13 1 CAE CONECT H14 1 CAF CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAG END HET 0J9 43 HETNAM 0J9 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyri HETNAM 2 0J9 midin-4-amine FORMUL 0J9 C19 H19 N5 RESIDUE 0JA 57 CONECT F1 1 C2 CONECT C2 3 F1 C3 C23 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C22 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 N21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 N21 CONECT N21 2 C7 C20 CONECT C22 3 C5 C23 H11 CONECT C23 3 C2 C22 N24 CONECT N24 3 C23 C25 H12 CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 H14 CONECT C30 3 C29 C31 H15 CONECT C31 3 C30 C32 C34 CONECT C32 3 C27 C31 CL3 CONECT CL3 1 C32 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 C36 H16 H17 CONECT C36 4 C34 C35 H18 H19 CONECT C37 2 C34 N38 CONECT N38 1 C37 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 N24 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C36 END HET 0JA 57 HETNAM 0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylc HETNAM 2 0JA arbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-f HETNAM 3 0JA luorophenyl]benzamide FORMUL 0JA C27 H19 Cl1 F1 N5 O3 S1 RESIDUE 0JB 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 N21 C19 CONECT N21 3 C20 C22 H1 CONECT C22 3 N21 N23 H2 CONECT N23 2 C22 C19 CONECT C19 3 C20 N23 C18 CONECT C18 3 C19 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C15 C17 H6 CONECT N12 3 C13 C8 H7 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H12 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 N21 CONECT H2 1 C22 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 N12 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 N3 END HET 0JB 34 HETNAM 0JB N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carbo HETNAM 2 0JB xamide FORMUL 0JB C15 H11 N7 O1 RESIDUE 0JC 28 CONECT PT1 4 N1 N2 I1 I2 CONECT N1 4 PT1 C1 H1 H14 CONECT N2 4 PT1 C2 H2 H16 CONECT C1 4 N1 C2 H3 H4 CONECT C2 4 N2 C1 H5 H6 CONECT I1 2 PT1 PT2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H1 1 N1 CONECT H14 1 N1 CONECT H2 1 N2 CONECT H16 1 N2 CONECT I2 2 PT1 PT2 CONECT PT2 4 I1 I2 N3 N4 CONECT N3 4 PT2 C8 H9 H10 CONECT N4 4 PT2 C9 H11 H12 CONECT C8 4 N3 C9 H51 H7 CONECT C9 4 N4 C8 H61 H8 CONECT H51 1 C8 CONECT H61 1 C9 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N4 CONECT H12 1 N4 END HET 0JC 28 HETNAM 0JC Di-mu-iodobis(ethylenediamine)diplatinum(II) FORMUL 0JC C4 H16 I2 N4 Pt2 2+ RESIDUE 0JD 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 0JD 21 HETNAM 0JD (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 0JD C9 H8 O4 RESIDUE 0JE 47 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ OAX H4 H5 CONECT OAX 2 CAY CAB CONECT CAB 3 OAX CAC CAA CONECT CAC 3 CAB CAI H6 CONECT CAA 3 CAB FAW CAD CONECT FAW 1 CAA CONECT CAD 3 CAA CAH H7 CONECT CAH 3 CAD NAG CAI CONECT NAG 3 CAH CAF H8 CONECT CAI 3 CAC CAH NAE CONECT NAE 2 CAI CAF CONECT CAF 3 NAG NAE CAJ CONECT CAJ 3 CAF NAK CAN CONECT NAK 3 CAJ NAL H10 CONECT NAL 2 NAK CAM CONECT CAM 3 NAL CAN H11 CONECT CAN 3 CAJ CAM NAO CONECT NAO 3 CAN CAP H12 CONECT CAP 3 NAO OAR NAQ CONECT OAR 1 CAP CONECT NAQ 3 CAP CAU CAS CONECT CAU 4 NAQ CAV H13 H14 CONECT CAV 4 CAU H15 H16 H17 CONECT CAS 4 NAQ CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 NAG CONECT H10 1 NAK CONECT H11 1 CAM CONECT H12 1 NAO CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT END HET 0JE 47 HETNAM 0JE 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazo HETNAM 2 0JE l-4-yl]-1,1-diethylurea FORMUL 0JE C17 H21 F1 N6 O2 RESIDUE 0JF 69 CONECT C24 4 O2 H1 H2 H3 CONECT O2 2 C24 C5 CONECT C5 3 O2 C6 C4 CONECT C6 3 C5 C1 H4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 C25 CONECT C25 4 O3 H5 H6 H7 CONECT C3 3 C4 O4 C2 CONECT O4 2 C3 C26 CONECT C26 4 O4 H8 H9 H10 CONECT C2 3 C3 C1 H11 CONECT C1 3 C6 C2 N5 CONECT N5 3 C1 C16 H12 CONECT C16 3 N5 N2 N1 CONECT N2 2 C16 C13 CONECT N1 2 C16 C15 CONECT C15 3 N1 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 N2 C14 N3 CONECT N3 3 C13 C19 C18 CONECT C19 4 N3 C20 H15 H16 CONECT C18 4 N3 C17 H17 H18 CONECT C17 4 C18 C21 H19 H20 CONECT C21 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C22 H23 CONECT C22 3 C20 O1 N4 CONECT O1 1 C22 CONECT N4 3 C22 C23 H24 CONECT C23 4 N4 C7 H25 H26 CONECT C7 3 C23 C8 C12 CONECT C8 3 C7 C9 H27 CONECT C9 3 C8 C10 H28 CONECT C10 3 C9 C27 C11 CONECT C27 4 C10 H29 H30 H31 CONECT C11 3 C10 C12 H32 CONECT C12 3 C7 C11 H33 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C6 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 N5 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C20 CONECT H24 1 N4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C8 CONECT H28 1 C9 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C11 CONECT H33 1 C12 END HET 0JF 69 HETNAM 0JF (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)a HETNAM 2 0JF mino]pyrimidin-4-yl}piperidine-3-carboxamide FORMUL 0JF C27 H33 N5 O4 RESIDUE 0JG 50 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N29 CONECT C03 3 C02 C04 C19 CONECT C04 3 C03 N05 N27 CONECT N05 3 C04 C06 C10 CONECT C06 3 N05 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 4 C07 O09 H5 H6 CONECT O09 2 C08 H7 CONECT C10 3 N05 C11 C19 CONECT C11 4 C10 C12 H8 H9 CONECT C12 4 C11 C13 C17 H10 CONECT C13 3 C12 O14 O16 CONECT O14 2 C13 C15 CONECT C15 4 O14 H11 H12 H13 CONECT O16 1 C13 CONECT C17 2 C12 N18 CONECT N18 1 C17 CONECT C19 3 C03 C10 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H16 H17 H18 CONECT C25 3 C23 C26 H19 CONECT C26 3 C20 C25 H20 CONECT N27 2 C04 C28 CONECT C28 3 N27 N29 H21 CONECT N29 2 C02 C28 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 O09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 END HET 0JG 50 HETSYN 0JG (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H- HETSYN 2 0JG pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate HETNAM 0JG methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl] HETNAM 2 0JG -5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2- HETNAM 3 0JG cyanopropanoate FORMUL 0JG C21 H21 N5 O3 RESIDUE 0JH 61 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N32 CONECT