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Showing structure for CHEM026326: 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol
157010012 -OEChem-03242320383D 40 42 0 1 0 0 0 0 0999 V2000 0.4781 -2.8429 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 0.6764 -0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7313 -0.8249 -0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6628 0.0140 0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8210 -1.1832 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -1.4157 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8471 1.7138 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 1.3170 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -0.9538 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -1.3128 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 -0.3670 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 2.3956 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.4662 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 1.3637 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -0.1726 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 1.1263 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -1.2843 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.5625 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -2.1710 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 -1.0855 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 1.2438 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 2.5007 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 0.6128 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 1.6642 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 2.1770 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 -1.6431 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.0972 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -1.2634 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -2.2456 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -0.9841 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -0.9352 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 0.5289 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 3.0441 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 3.0545 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 0.4157 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 0.9198 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -0.1196 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.3769 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -3.2588 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 1.7641 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 39 1 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 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157010012 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.14 13 0.14 14 -0.28 15 0.14 16 -0.29 39 0.4 40 0.15 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 4 2 3 4 5 rings 7 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 095BC85C00000001 > <PUBCHEM_MMFF94_ENERGY> 63.4822 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18199765686089332660 10863032 1 16226051140623364328 10948715 1 17824830185224603348 10980938 120 18413108360044299145 11067466 332 18334855021793530577 11315181 36 18045815444973034332 12326174 3 18059560382762753718 12423570 1 14372282847308186986 12524768 44 17762905763182945520 12654215 9 18335975411489557989 13299463 15 18261966136740574949 141345 1 14563685217159182432 14142880 1 14795395348235338837 144361 1 18187663425958346328 14614273 12 18187652349148012949 14761567 1 18121502353766028140 14817 1 17472693006527040636 15001771 113 17905331727804993470 15557651 10 18116155652221976404 15775835 57 18115018748572199640 15881359 60 17977906277023250845 16945 1 18126867090030781625 17990270 104 18411697664776609609 18186145 218 18335978676086631285 20082192 1 17679588826489744183 20511035 2 17825635989713604144 20645476 183 17532659142387546730 21501502 16 18187921708502113781 21947302 44 18129951203314951292 22802520 49 18056222360203541374 23419403 2 15468241488820855357 23493267 7 17313397750359333627 23559900 14 16833465014272762398 241688 4 17400634922583227096 257057 1 17761194536691191267 2748010 2 18049727617911139827 3060560 45 18340763844784542599 353137 74 18265915591392879772 430814 3 16516254079574900422 4369600 1 18412831286960797344 44249140 249 17969515822197902309 528886 8 18270978902436357706 549884 4 18343310287622648044 81228 2 16751552470895370146 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 3.94 2.32 1.43 2.61 0.18 -0.1 0.21 -0.86 -0.5 0.25 -0.5 -0.11 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.434 > <PUBCHEM_SHAPE_VOLUME> 180.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026326: 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol
