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Showing structure for CDB000517 (2,2,5-Trimethylhexane)
19041 -OEChem-12282219343D 29 28 0 0 0 0 0 0 0999 V2000 1.6686 -0.0141 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -0.0213 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 0.0484 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -0.0113 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.3196 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -1.1670 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -0.1162 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -1.2698 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 1.2316 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 0.8138 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -0.9374 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 0.9664 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -0.7897 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -0.0103 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 2.1759 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 1.4014 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 1.4171 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -1.0579 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -2.1313 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -1.2101 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.7076 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -1.0545 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -0.0833 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -2.1686 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -1.2613 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -1.3537 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 1.2344 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 1.2750 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 2.1475 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 9 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 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19041 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 4 8 9 hydrophobe 4 1 2 3 4 hydrophobe 4 1 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00004A6100000001 > <PUBCHEM_MMFF94_ENERGY> 17.2745 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.328 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16916779734234343715 12897270 3 18341896311569526509 12932741 1 18131634486649731717 12932764 1 18409453583050680361 14390081 3 18334856134290533793 15310529 11 18041007232367194131 15775835 57 18334581217665320733 170605 34 18057320789631479592 19973954 147 18272090508708370297 20711985 344 17272024055476951880 21040471 1 17894918468116667506 21524375 3 17695901516514001608 23235687 12 18201999936687680441 23552423 10 18335702788313720249 3248919 1 17346877840759695185 369184 2 18410289216367373777 5084963 1 18271256004967607868 8030462 33 18113618997313547479 > <PUBCHEM_SHAPE_MULTIPOLES> 185.22 4.75 1.31 1.09 1.38 0.06 0.14 -0.05 0.66 0.22 -0.11 -0.58 -0.06 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 332.812 > <PUBCHEM_SHAPE_VOLUME> 123.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000517 (2,2,5-Trimethylhexane)
