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Showing structure for CHEM043664: 4-[2-(4-Hydroxycyclohexyl)-2-propanyl]cyclohexanone
11020973 -OEChem-10101915123D 43 44 0 0 0 0 0 0 0999 V2000 -5.1003 1.3986 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.0530 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -1.1078 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.2440 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.2165 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.5879 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -1.1130 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 0.7470 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -1.0681 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -1.9312 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 -2.0637 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.4187 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -0.2777 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9931 0.5511 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.6470 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -0.2057 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 0.8243 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 0.4414 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 0.3710 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -0.0443 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 1.2951 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -1.6268 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -1.8779 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 0.2025 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.4148 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -1.7287 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -1.6935 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -2.7245 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.4725 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -1.3294 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -1.5550 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.6157 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -2.8504 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 2.1915 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 1.9616 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -0.9288 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 0.3859 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 -0.1107 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 2.2332 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 2.3444 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 0.3239 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -0.8339 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 0.8306 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11020973 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 6 1 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 14 0.28 15 0.06 16 0.06 17 0.45 2 -0.57 43 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 3 3 10 11 hydrophobe 6 4 6 7 12 13 14 rings 6 5 8 9 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00A82AAD00000002 > <PUBCHEM_MMFF94_ENERGY> 49.2329 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 12967130527325411642 10498660 4 18260261928452203197 10608611 8 18410293631177217396 10646746 165 18186803552030753284 10922049 32 18410013242822022822 11132069 177 17967537869762689101 11471102 20 18131636673141448268 11543360 7 17060334136998943199 12119455 92 18342457049404001679 12236239 1 15984828120658907253 122479 349 18336266855016621810 12251169 10 15791730806162149519 12596602 18 15430046486386569701 12730499 353 18341059519271344995 12788726 201 16157963990717128714 13214271 11 18334013921679827623 14178342 30 17240774973517903211 14943859 89 18408603677715995890 15219456 202 18410579474146230623 15775835 57 18410008840469897495 16945 1 18130792217856758678 1813 80 13118280313903429762 18175812 5 18335707139316161815 18186145 218 18059585684552361454 19784866 170 17821732706645422745 19862831 5 16200431377187370845 200 152 17060621105027867605 20281475 54 9727370042703155044 20645477 56 18341047518926926700 20645477 70 17775012249968303838 21069387 34 16128391362983459420 21296965 67 8142087558988691039 21524375 3 18410009948576604678 22854114 59 18408888434147973337 231179 274 18409448072375621904 23402539 116 18337664308594390716 23402655 69 17775287153201835436 23557571 272 18115891684070424259 23559900 14 17895205337535917774 25 1 18272368663722359582 276578 36 17749387053308880114 2916195 48 18342167921138740576 3060560 45 17988077794614699663 351380 180 18408600370417227940 3524813 1 18410002243421814541 4047638 21 18341896277341637502 474 4 18343865532362919088 4990 188 18060703879129470367 5104073 3 18114749218442651073 53812653 166 18334012778622349858 633830 44 18408602560813483111 69090 78 18201155546012038878 7364860 26 18117555124287253155 77492 1 15841281362825285990 81228 2 17762884872452001051 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 8.5 1.86 1.13 0.41 0.4 -0.01 -4.74 0.25 0.04 0.03 -0.02 0.28 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 689.83 > <PUBCHEM_SHAPE_VOLUME> 194.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043664: 4-[2-(4-Hydroxycyclohexyl)-2-propanyl]cyclohexanone
