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Showing structure for CHEM042823: nybomycin
169159 -OEChem-10101914453D 36 39 0 0 0 0 0 0 0999 V2000 -0.8813 2.4873 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.8334 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 1.8367 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -2.9140 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 0.9431 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 1.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 0.2855 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 1.1944 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 0.7495 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -1.0814 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -0.6585 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 2.3620 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -1.5525 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -1.8626 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.1855 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 0.2915 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 -1.2102 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 1.1403 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -0.3302 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.3591 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -2.6673 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 3.0715 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 2.8337 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 2.8330 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -2.6268 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 -1.7515 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5641 -0.6536 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -3.7206 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -3.7195 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -3.8191 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -3.1338 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -3.1317 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 3.3672 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 3.6067 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 3.3662 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 -3.8788 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 21 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 169159 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.03 11 0.03 12 0.58 13 -0.15 14 -0.17 15 -0.17 16 0.62 17 -0.14 18 0.62 19 -0.14 2 -0.57 20 0.14 21 0.42 22 0.3 25 0.15 26 0.15 27 0.15 3 -0.57 36 0.4 4 -0.68 5 -0.48 6 -0.48 7 0.12 8 0.08 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 5 1 5 7 8 12 rings 6 5 7 10 14 16 17 rings 6 6 9 11 15 18 19 rings 6 7 8 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000294C700000001 > <PUBCHEM_MMFF94_ENERGY> 74.0296 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.932 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16470611355036602184 10411042 1 18266459797914284198 10608611 8 18410571803366262453 10616163 171 18267586986263667583 10967382 1 18410573967976863204 1100329 8 17980201885472161792 11578080 2 17241870026742519630 11680986 33 18409172112179169362 12403259 226 18336261224130302869 12633257 1 18198632042393469627 12788726 201 17560532702776342049 12839892 36 18267284612629975922 13140716 1 18124592234933430656 138480 1 18410575076653802276 14178342 30 18339348752034629968 14223421 5 18410291458023836510 14790565 3 18268155245503964313 14866123 147 17333374497998968442 15196674 1 18410855456381918127 15442244 35 18339080367843885074 15536298 74 18413389826146251470 16945 1 18410855464465437549 17492 89 18410012160564883907 17804303 29 18267308633754431494 1813 80 17240484714625950158 19591789 44 18193557757618632691 20028762 73 16687116202146780406 20510252 161 18271524170226037337 20739085 24 18048345295994519065 20905425 154 18341618143796859230 21267235 1 18338806602096373178 21421861 104 18114454574816856746 21501502 16 18412545392336021578 221490 88 18408892832231719650 23184049 29 18411139112875026134 2334 1 18194965377357552291 23366157 5 18113901555197036158 23463225 33 18410575110533206973 23559900 14 18412541011991645170 2748010 2 18267303312490158415 335352 9 18266741264506262847 34934 24 18411132575903140007 350125 39 18193843643595717841 4409770 3 16960685128017932846 5104073 3 18410857659447135715 59755656 215 18410577288719793388 7364860 26 18412262826981047106 9709674 26 18410577309467181487 9981440 41 17975974594339725208 > <PUBCHEM_SHAPE_MULTIPOLES> 419.31 7.78 3.7 0.59 0.28 0.78 0 0.8 0.01 -1.12 0 0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 942.465 > <PUBCHEM_SHAPE_VOLUME> 222.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042823: nybomycin
