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Showing structure for #
5459792 -OEChem-10181905213D 13 12 0 1 0 0 0 0 0999 V2000 -1.5737 -1.7350 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 0.4572 -1.4267 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6406 1.5227 0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 0.0522 -0.9007 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7060 0.7628 1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -0.6296 0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6712 -1.0249 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 0.5640 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 0.0305 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.4286 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -1.9297 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -1.3097 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -1.4949 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 2 -1 4 -1 M END > <PUBCHEM_COMPOUND_CID> 5459792 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 13 0.4 2 -0.9 3 -0.9 4 -0.9 5 -0.9 6 0.17 7 -0.11 8 0.91 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 8 anion 3 4 5 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00534F5000000001 > <PUBCHEM_MMFF94_ENERGY> 13.5703 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14529807326629473835 12897270 3 17631711842546625189 137420 1 12091744831677309075 20096714 4 18196087746579621233 20653085 51 17203333251847680825 21040471 1 18336262323604591552 21922407 69 16153703271289314552 23235685 24 18335705992164404156 24536 1 18411694396280071504 29004967 10 17131567088942583494 5084963 1 18041271080534449346 > <PUBCHEM_SHAPE_MULTIPOLES> 155.87 2.98 1.37 1.02 1.34 0.29 0.17 -0.54 0.39 -0.74 -0.25 -0.01 -0.21 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 299.737 > <PUBCHEM_SHAPE_VOLUME> 94.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaf5614cc>