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Showing structure for #
123991 -OEChem-03122000273D 11 10 0 0 0 0 0 0 0999 V2000 -1.2549 -1.2013 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 1.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.1748 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 0.0336 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 0.0576 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.2226 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -1.2167 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -2.0285 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 1.2794 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 2.1661 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -1.2057 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123991 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.15 11 0.5 2 -0.57 3 -0.9 4 0.11 5 0.71 6 -0.3 7 0.4 8 0.4 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 0001E45700000001 > <PUBCHEM_MMFF94_ENERGY> 12.5339 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222355534318496386 16714656 1 17762626092372314470 20096714 4 18410577253627085009 21015797 1 9222971264903413700 21040471 1 18338516343900830273 24536 1 18338220639670860356 29004967 10 17901392508550501827 5943 1 16747836585797588712 > <PUBCHEM_SHAPE_MULTIPOLES> 106.76 1.92 1.4 0.57 0.05 0.1 0 -0.14 0 -0.1 0 -0.03 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 200.955 > <PUBCHEM_SHAPE_VOLUME> 66.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb024a620>