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Showing structure for #
597 -OEChem-10221912023D 13 13 0 0 0 0 0 0 0999 V2000 2.2134 1.1188 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.9816 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 0.9214 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 0.2676 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -1.0726 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 0.4056 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -1.6478 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 1.9946 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -1.7317 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -2.7487 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 0.3984 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 1.9332 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 597 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.15 11 0.06 12 0.4 13 0.4 2 -0.54 3 -0.9 4 -0.66 5 0.21 6 -0.14 7 0.84 8 0.38 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 6 2 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0000025500000001 > <PUBCHEM_MMFF94_ENERGY> 19.8529 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.644 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18050292771124774654 18185500 45 17618784656774225947 20096714 4 18411138008899586891 21040471 1 18410855490266811876 23552423 10 18260831557200828974 29004967 10 18046354032764039387 > <PUBCHEM_SHAPE_MULTIPOLES> 143.82 2.53 1.58 0.57 0.18 0.43 0 -1.04 0 -0.07 0 0.02 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 296.736 > <PUBCHEM_SHAPE_VOLUME> 81.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xae73c43c>