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Showing structure for CHEM005040: BETA-CARYOPHYLLENE ALCOHOL ACETATE
62127 -OEChem-03252314483D 47 49 0 1 0 0 0 0 0999 V2000 1.0644 1.6791 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.6784 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -0.3529 -0.3078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0677 -1.6771 -0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1965 -2.4272 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.9605 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5384 -1.1668 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 0.3375 0.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1330 0.7691 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -2.0246 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -1.1289 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 1.8448 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.3093 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 1.4139 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -2.7235 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -3.6601 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 0.4868 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.9678 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 2.7139 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -0.1657 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -1.8323 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -0.9168 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -1.1449 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 1.7361 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 0.0999 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -1.9752 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -3.0602 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -1.1452 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -1.6193 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 1.8822 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 2.8827 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 2.3119 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 0.9975 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 0.4623 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 2.1479 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -3.0401 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -3.5333 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -1.8684 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -4.4705 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -4.0311 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -3.4786 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -0.1901 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 1.5082 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 0.2586 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 2.0943 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 3.6512 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 2.9468 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62127 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 21 29 31 8 14 22 34 41 19 27 32 23 33 12 39 17 37 38 35 16 13 20 18 10 7 40 24 36 11 30 25 4 15 2 6 9 28 5 1 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 18 0.66 19 0.06 2 -0.57 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 3 5 15 16 hydrophobe 4 3 4 5 7 rings 6 6 8 9 12 13 14 rings 7 3 4 6 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0000F2AF00000003 > <PUBCHEM_MMFF94_ENERGY> 70.2192 > <PUBCHEM_FEATURE_SELFOVERLAP> 26.16 > <PUBCHEM_SHAPE_FINGERPRINT> 108231 29 18049449136363519963 10863032 1 17988094390684647005 10948715 1 17916600850438669929 12173636 292 18126568061655419441 12293681 160 16317778624184080636 12423570 1 9686390286621767341 12553582 1 17764032363238607371 13027679 85 17906458731439387980 13140716 1 18410856589873593530 14178342 30 18265625445109398305 14181834 199 18265594538065670406 14614273 12 18192416679339661613 14817 1 12796964601715550157 15042514 8 17544751691592579114 15309172 13 18265049317806312353 15502708 68 18411419535442383040 16945 1 18339077069224501779 19591789 44 18337675320969957578 19868273 325 17691409607338788902 19930374 2 18045764934849376733 20510252 161 17697042800587036049 20600515 1 17394433711900366042 20691752 17 17894921749767288539 21061003 4 17979081483391957001 21160774 45 17832125496298070365 21524375 3 18268142248457672650 21731228 192 18267298918691363016 22182313 1 18040712529381991429 22344851 341 18341058504989085250 22802520 49 17824264804551697037 2334 1 18266177425326007146 23402539 116 17407668979492365710 23419403 2 18043525010984268629 23559900 14 17111833874692496186 238 59 18049404163934764805 2748010 2 18335427918859872687 31174 14 18265063435748429603 3250762 1 18189886514116449357 352729 6 17545610405588708751 427121 178 17696797511147462451 4340502 62 18199761383180922953 43471831 8 18266457796374985530 458136 41 18266480817383783296 5845 1 13275443397601524466 58807428 26 18338800142428228057 6992083 37 17612025288635812565 7364860 26 18343027653099849234 81228 2 17473817806895946632 90525 40 17901105535736083765 9862522 239 18119498124884999880 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 4.32 3.87 1.35 1.93 0.09 0.17 0.01 -0.47 -4.05 -0.51 0.35 0.34 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 797.724 > <PUBCHEM_SHAPE_VOLUME> 213.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005040: BETA-CARYOPHYLLENE ALCOHOL ACETATE
