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Showing structure for CHEM010913: Cyclohexaneacetaldehyde, .alpha.-methyl-
95560 -OEChem-10101916013D 26 26 0 1 0 0 0 0 0999 V2000 -3.0699 -1.2733 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 0.2220 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 1.2679 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 -1.1966 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.9868 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -1.4736 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 0.4934 0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8676 -0.4271 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 1.9036 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 -0.5031 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 0.2888 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 1.2845 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 2.2735 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -1.9465 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -1.3346 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 1.7139 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 1.1203 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -1.4829 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -2.4692 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.3926 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -0.6171 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -0.5161 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 2.1261 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 2.6608 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 2.0243 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 -0.5063 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95560 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 13 9 6 12 1 14 2 10 8 7 11 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 10 0.45 26 0.06 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 9 hydrophobe 6 2 3 4 5 6 8 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> 0001754800000004 > <PUBCHEM_MMFF94_ENERGY> 10.496 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340757191647910418 12897270 3 18409726283314279237 12932764 1 17531811221106083540 13380535 21 18268443342734163109 14128692 85 18340211803952873390 14325111 11 18410573985441809348 16945 1 18341888649252937950 17990270 104 18339361864321870870 19973954 147 18410856521038091324 20201158 50 18408882949343107987 20653091 64 18260544502998076600 21040471 1 18411698816144303944 21501502 16 18408888399471814793 23552423 10 18261959552661120508 25610 137 18263932192659618885 2748010 2 18341047406956869436 29004967 10 18272086054937618802 3248919 1 18340195293871844612 5084963 1 18343584057517836864 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 4.39 1.8 0.67 0.54 0.21 0.01 -0.73 -0.08 0.34 0.01 -0.01 0 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 386.706 > <PUBCHEM_SHAPE_VOLUME> 120.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010913: Cyclohexaneacetaldehyde, .alpha.-methyl-
