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Showing structure for FDB020525 (Zwiebelane B)
85447653 -OEChem-03242308123D 19 20 0 1 0 0 0 0 0999 V2000 -1.7529 -0.4657 0.2760 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -1.7904 -1.1121 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 0.7476 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 0.7647 -0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9612 0.0339 0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6077 0.0354 -1.1736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0023 -1.1559 0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3923 2.2576 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -0.4271 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 0.6467 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 0.6718 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 0.3499 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 -1.9069 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 2.7543 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 2.7081 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.4806 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -1.0810 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 0.4328 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -0.9881 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85447653 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 2 7 5 4 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 0.16 2 -0.43 3 -0.5 6 0.39 7 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 acceptor 6 1 2 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0517D3E500000001 > <PUBCHEM_MMFF94_ENERGY> 19.3121 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 18269558251661277358 13024252 1 16806990066558911922 137420 1 17760960688543366638 16945 1 18187368718081836730 18185500 45 17835227218573723942 21040471 1 17774458164510674831 21922407 69 17692808607030651810 23552333 60 17543608177692429135 29004967 10 17603578625789388322 5084963 1 18338228370838911539 5943 1 18124296466225950247 68250623 7 17685813445456771950 > <PUBCHEM_SHAPE_MULTIPOLES> 187.05 2.18 1.89 1.27 0.39 0.46 -0.09 -0.17 0.67 0.27 -0.36 -0.26 -0.06 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 354.243 > <PUBCHEM_SHAPE_VOLUME> 119.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020525 (Zwiebelane B)