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Showing structure for CDB000275 ((±)-2,2,6-Trimethylcyclohexanone)
6999893 -OEChem-12282219483D 26 26 0 1 0 0 0 0 0999 V2000 0.2176 2.0119 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 0.0864 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 -1.3116 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 0.0624 0.3956 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1709 -2.0918 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -1.2994 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 0.8303 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 0.8622 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.0015 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.8510 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -1.2101 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -1.9024 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.0786 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -3.0449 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -2.3375 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.8805 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -1.1659 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 1.8568 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 0.3299 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 1.0060 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.9985 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -0.5464 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -0.5078 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 1.0625 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 1.8109 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 0.2954 0.4333 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> 6999893 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <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> 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> 006ACF5500000001 > <PUBCHEM_MMFF94_ENERGY> 17.5185 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11484032776262539051 13024252 1 15792555487296400946 137420 1 8067825482870821353 16945 1 17846487158239968531 18185500 45 18268705181051740262 21040471 1 18411974784630017334 21922407 69 16773224072838286459 23235685 24 18343584078876550809 23552423 10 18121777223178054479 241688 4 18412823564567609074 2748010 2 18411139125659857214 29004967 10 18261122854292875160 369184 2 16298374790800479104 5084963 1 18128536170204074266 528886 8 18339344310663795205 > <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 CDB000275 ((±)-2,2,6-Trimethylcyclohexanone)
