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Showing structure for #
135191 -OEChem-10221911043D 20 20 0 1 0 0 0 0 0999 V2000 0.6887 -1.6397 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 1.9236 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 1.8840 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -0.5516 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.5199 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 0.8110 0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7367 0.7869 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4397 -0.4791 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3994 -0.5201 0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6525 -1.6952 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 0.9760 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 0.9450 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -0.4932 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -0.5979 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -1.7872 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -2.6099 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 2.7240 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 1.8461 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.2472 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -0.1279 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135191 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 6 5 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 17 0.4 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 6 1 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0002101700000001 > <PUBCHEM_MMFF94_ENERGY> 21.2438 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.804 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18337107873890066981 12423570 1 18060413616602549935 161256 15 18411138081866616661 16945 1 18410567392382192874 18185500 45 18050845511766911987 21040471 1 18409445890542713518 23552423 10 18044656640219169750 241688 4 17979641134525892434 2748010 2 18122345949783620895 29004967 10 18411141316003409923 5084963 1 18202561786960746979 66348 1 18194967567516488715 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 2.82 1.98 0.65 0.05 0.4 0.01 -0.3 0.04 -0.02 -0.02 -0.01 0.03 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 350.147 > <PUBCHEM_SHAPE_VOLUME> 102.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa127d1d8>