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Showing structure for #
11170991 -OEChem-10081923453D 17 16 0 1 0 0 0 0 0999 V2000 0.7598 -1.4543 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 0.5841 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.5963 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 0.5582 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.7270 0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1916 -0.2295 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 0.4141 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.0805 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -0.8225 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -1.3878 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.0690 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 0.3643 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -0.4805 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -1.8480 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -0.7903 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -1.9241 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 0.0495 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11170991 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 26 3 36 5 35 33 20 29 40 2 42 10 21 12 32 31 8 41 17 1 28 18 38 6 24 7 11 30 19 22 9 16 14 37 23 34 39 25 15 13 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 16 0.4 17 0.4 2 -0.68 3 -0.57 4 -0.57 5 0.34 6 0.28 7 0.51 8 0.51 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor > <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> 18 > <PUBCHEM_CONFORMER_ID> 00AA74AF00000004 > <PUBCHEM_MMFF94_ENERGY> 9.2398 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.461 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18338229465823379338 12897270 3 18412826854659984532 12932764 1 16805605819873618634 15310529 11 17676202502448577202 16714656 1 18201720677987908526 21040471 1 18272360997263901370 23235685 24 18201164320577288619 23552423 10 18194404381371793958 24536 1 18267304218454016226 29004967 10 18342742905352726083 369184 2 17168142317038049961 5084963 1 18113343020068964608 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 3.43 1.24 0.94 0.22 0.06 -0.1 -0.13 0.03 -0.01 -0.01 -0.17 -0.09 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 307.271 > <PUBCHEM_SHAPE_VOLUME> 99.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9d2b15a4>