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Showing structure for FDB012038 (2,2,6-Trimethylcyclohexanone)
17000 -OEChem-09042105393D 26 26 0 1 0 0 0 0 0999 V2000 0.2178 2.0120 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 0.0865 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -1.3115 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 0.0623 -0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1706 -2.0918 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -1.2996 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.8303 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 0.8622 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -0.0013 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 0.8508 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -1.9022 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -1.2101 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -0.0787 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -2.3373 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -3.0452 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 -1.1662 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.8809 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 1.8569 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 1.0059 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 0.3301 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.5460 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.9987 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -0.5078 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 1.0623 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 0.2951 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 1.8108 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17000 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 4 2 1 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 2 0.06 4 0.06 7 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000426800000005 > <PUBCHEM_MMFF94_ENERGY> 17.5185 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17458638838167815903 13024252 1 14346341467830460564 16945 1 17822021925010324759 18185500 45 18198047084911527023 21040471 1 18409455803490782506 23235685 24 18408606954739158328 23552423 10 18121219783572806231 241688 4 16895670961937921450 2748010 2 18409739464590334374 29004967 10 18114754732547863513 5084963 1 17678170705619206238 528862 383 18261116210020614307 528886 8 18411419496776939488 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 2.83 1.93 0.97 0.68 0.45 0.31 -0.8 0.01 0.29 -0.35 -0.5 -0.03 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 394.647 > <PUBCHEM_SHAPE_VOLUME> 119.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012038 (2,2,6-Trimethylcyclohexanone)
