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Showing structure for #
440875 -OEChem-09032121273D 20 19 0 1 0 0 0 0 0999 V2000 0.2405 -0.2804 1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 1.2246 -1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 0.4120 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 1.6892 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -0.2117 0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5617 -1.5085 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -0.0631 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -1.7271 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 0.9995 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -0.5344 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.5254 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -2.3672 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -1.7490 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -0.9463 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 -2.6866 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -0.1849 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 -0.1222 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.6261 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 0.5366 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 1.9979 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 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 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440875 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 19 6 12 18 20 1 3 17 16 5 15 10 9 13 7 14 8 4 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 10 0.06 19 0.4 2 -0.65 20 0.5 3 -0.57 4 -0.57 5 0.4 7 0.45 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 2 4 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006BA2B00000002 > <PUBCHEM_MMFF94_ENERGY> 9.782 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.599 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 13387894153840799719 13024252 1 15869744283137312374 137420 1 15960983973938658225 14128692 85 18059853952330784646 16945 1 18411976966505123682 18185500 45 18058173829886231575 21040471 1 18050300450420902292 21922407 69 18058998601288311205 23211744 25 17272007867776731697 29004967 10 18191319173171702874 5084963 1 17606957579524432249 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 2.55 1.68 1.28 0.81 0.13 0.01 -0.71 0.07 -1.1 0.26 0.26 0.2 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 351.811 > <PUBCHEM_SHAPE_VOLUME> 110.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb68ca0bc>