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Showing structure for FDB005401 (Aucaparin)
442508 -OEChem-10012102403D 31 32 0 0 0 0 0 0 0999 V2000 2.3276 -2.3944 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 2.3946 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.0002 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.0000 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -0.0002 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 1.2080 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -1.2080 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -1.2079 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 1.2080 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.0001 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.0000 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -0.0004 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 0.0000 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -0.0002 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -0.0001 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -2.9588 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 2.9590 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 2.1554 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -2.1554 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 0.0001 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -0.0005 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 0.0001 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -0.0002 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 0.0000 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 0.9210 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -3.1759 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -2.2822 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -3.8954 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 2.2708 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 3.2063 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 3.8789 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 442508 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.53 6 -0.15 7 -0.15 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 donor 6 4 6 7 8 9 10 rings 6 5 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006C08C00000001 > <PUBCHEM_MMFF94_ENERGY> 72.9511 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18410295817494821884 11615757 297 18343869922241098847 12236239 1 17703793613482781285 12553582 1 18196095434635164206 12644460 14 18408887330304455338 12707595 3 18263085413840021527 13134695 92 18337102354962528014 13140716 1 18266457796870422554 13296908 3 17749394732858150019 13533116 47 18336272275888062899 15219456 202 18113620105731569069 15442244 35 18196376909727484073 16945 1 18410856564203769342 1813 80 17914910733526286822 18186145 218 18270971261573935469 19049666 15 17895470311384888005 19784866 34 18127690645731224913 200 152 18272084994544803479 20279233 1 17821451261733580643 204376 136 18122061167819495592 20645477 70 18335978667212327839 21041028 32 18195533579860875984 21065201 7 16515685520657973643 21524375 3 17984980646753769012 21639500 275 18340762727966353837 22096605 113 18339355370399774285 2255824 54 18342741823152933654 22854114 111 18341335582045969677 22943178 12 17894632552518286443 2334 1 17978512267197269420 23419403 2 17681515240187739884 23526113 38 17386300804387969528 23557571 272 17167863071824566933 23558518 356 17546155768231243172 23559900 14 17167860824829021351 2748010 2 18048890872630440038 3091708 16 9399573719198534328 31174 14 18335986393467661239 458136 41 18263095459958054372 474 4 18199181974158936368 5104073 3 18410017624606219195 58807428 26 18194945552252822736 6049 1 17822294544239251029 633830 44 17986406674348206989 7364860 26 18413669110821451518 7615 1 17847058861837938129 77492 1 17775850112277674991 81228 2 17257090368542452186 84936 182 17988077923416667992 9981440 41 16336646811053509176 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 7.62 2.55 1.11 6.24 0 -0.16 0 -0.47 -4.73 -0.75 0.79 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 714.613 > <PUBCHEM_SHAPE_VOLUME> 185.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005401 (Aucaparin)
