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Showing structure for CHEM023177: Ginkgotoxin
76581 -OEChem-09042102053D 26 26 0 0 0 0 0 0 0999 V2000 -2.1611 -1.2866 -0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -2.2271 0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 2.7100 0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.9662 -0.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -0.1431 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 1.1896 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -0.9216 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -0.7395 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -0.3250 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 2.0694 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.6919 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -1.1160 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -1.8683 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -1.5330 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -0.0072 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 2.8503 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.5404 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 2.7244 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -1.9609 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 -0.4964 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -1.4802 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -2.6347 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -2.6861 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -2.2725 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 -1.1129 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 3.0229 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76581 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 9 7 8 6 3 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.56 10 0.42 11 0.16 12 0.14 13 0.28 18 0.15 2 -0.53 22 0.45 26 0.4 3 -0.68 4 -0.62 5 -0.14 6 -0.14 7 0.08 8 0.42 9 0.17 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 6 4 5 6 7 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00012B2500000002 > <PUBCHEM_MMFF94_ENERGY> 37.0764 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18260835877705690622 12423570 1 18056225525320047434 13380535 21 18050859810045590098 14617773 55 18342189880979301777 16945 1 17975691693433702700 193761 8 18336827476981730636 20871998 184 18201998781199131334 21501502 16 18408611335959358140 2334 1 18334864926399857588 23419403 2 17399175089101508816 23552423 10 18260269633485868732 23559900 14 18053949447227889254 241688 4 18334011662194967416 2748010 2 18335421253471432580 5084963 1 18343867727481350602 63268167 104 18122627425060823419 81228 2 18408608028422843417 > <PUBCHEM_SHAPE_MULTIPOLES> 244.94 4.23 2.73 0.78 0.3 1.07 -0.04 -2.55 0.57 1.29 -0.27 0.18 0.09 -0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 502.298 > <PUBCHEM_SHAPE_VOLUME> 142 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023177: Ginkgotoxin
