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Showing structure for #
439574 -OEChem-09032120303D 16 16 0 1 0 0 0 0 0999 V2000 0.9811 -0.9802 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 1.5022 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 -0.2088 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 0.2136 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 0.8855 -0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8655 -0.3775 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2395 0.3193 0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3722 -1.3541 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 1.6133 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 -0.7159 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.9276 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -1.3053 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -2.3883 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 1.7440 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 -1.0823 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 0.0623 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439574 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 14 0.4 15 0.4 16 0.4 2 -0.68 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.56 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 1 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006B51600000001 > <PUBCHEM_MMFF94_ENERGY> 18.016 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.649 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 12506748756624704928 18185500 45 18192694670918482035 21040471 1 18114729542580438143 29004967 10 17559678527990417766 5943 1 12486447880672065416 > <PUBCHEM_SHAPE_MULTIPOLES> 141.16 2.08 1.32 0.92 0.01 0.02 0.01 -0.01 -0.64 0.15 0.39 -0.07 -0.08 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 280.554 > <PUBCHEM_SHAPE_VOLUME> 84.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9f1a1824>