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Showing structure for T3D3433: 3-Methylhexane
11507 -OEChem-09292106243D 23 22 0 1 0 0 0 0 0999 V2000 0.8280 -0.5939 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6074 -0.1292 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 0.3738 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.0189 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.9975 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 1.7749 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 0.5530 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.6621 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -0.8490 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 0.8214 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -0.0297 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 0.4353 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 0.7070 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -0.9475 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -2.3744 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.0040 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -2.7005 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 1.7451 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 2.3747 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 2.2899 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -0.1214 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 1.5396 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 0.6486 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11507 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 19 21 14 4 16 17 15 18 20 12 11 9 1 22 2 8 13 7 5 6 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00002CF300000003 > <PUBCHEM_MMFF94_ENERGY> 1.3613 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.454 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18272652372240651017 20096714 4 18272369818952576076 20653091 64 18198069083723422403 21040471 1 18196090160562367936 23552449 1 17043727388272033204 23552449 11 18189892020227378707 29004967 10 18191586345954693114 5084963 1 18130509733456939592 5943 1 11604214233380307062 > <PUBCHEM_SHAPE_MULTIPOLES> 144.06 3.22 1.75 0.79 2.48 0.34 -0.03 -1.32 0.32 -1.21 0.07 0.02 0.02 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 247.8 > <PUBCHEM_SHAPE_VOLUME> 98.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3433: 3-Methylhexane