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Showing structure for #
1196 -OEChem-03112022583D 15 15 0 1 0 0 0 0 0999 V2000 -2.1743 1.0375 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -1.1135 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -1.1200 -0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 1.1965 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 0.1438 -0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1436 0.6951 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -0.7637 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -0.0757 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 1.2427 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 2.1992 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 0.3728 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 0.8991 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 1.0615 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 -1.4896 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 0.9131 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1196 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 14 0.06 15 0.5 2 -0.57 3 -0.7 5 0.31 6 0.06 7 0.33 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 8 anion 5 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000004AC00000001 > <PUBCHEM_MMFF94_ENERGY> 9.8164 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.436 > <PUBCHEM_SHAPE_FINGERPRINT> 20096714 4 18201153364316130948 21040471 1 18341609390690394012 23552423 10 18187088338606766054 24536 1 18260818341174872637 29004967 10 18412265034298708402 5084963 1 17916587698937261328 > <PUBCHEM_SHAPE_MULTIPOLES> 147.92 2.9 1.29 0.67 0.42 0.01 0.01 0.13 -0.26 -0.03 -0.06 0.01 -0.02 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 299.378 > <PUBCHEM_SHAPE_VOLUME> 87.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xafc1d61c>