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Showing structure for CDB000612 (gamma-Hexalactone)
5325911 -OEChem-12282220193D 18 18 0 1 0 0 0 0 0999 V2000 0.0916 -0.7731 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 -1.2194 0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 0.3961 -0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1646 1.5452 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 1.0560 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 0.3038 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -0.4273 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -0.8812 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 0.4481 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 1.6835 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 2.4945 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 1.2725 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 1.4628 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 0.1868 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 1.2266 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 -0.8130 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -1.8294 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -0.9055 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5325911 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 3 0.28 5 0.06 7 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 8 hydrophobe 5 1 3 4 5 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0051445700000001 > <PUBCHEM_MMFF94_ENERGY> 3.7252 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340753867406513938 14128692 85 18409738335039965158 20653091 64 18410015463325279505 21040471 1 17978230783266951980 23552333 60 18271531991081681065 23552423 10 18260271823687087556 29004967 10 18334296491303584025 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 3.42 1.41 0.64 1.68 0.16 0 -1.19 -0.07 -0.51 -0.05 0.06 0.04 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 300.456 > <PUBCHEM_SHAPE_VOLUME> 93.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000612 (gamma-Hexalactone)