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Showing structure for CHEM029317: (4alpha,5alpha)-11-Eremophilene-2,9-dione
131751742 -OEChem-09042106533D 39 40 0 1 0 0 0 0 0999 V2000 -0.6916 2.5137 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 0.8539 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -0.7908 0.7173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8039 0.6764 0.9887 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9758 -1.2759 -0.6408 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2062 -0.8414 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 0.1302 -0.2888 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3230 0.8655 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -1.1335 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.6902 1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.6503 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 1.5625 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 0.2660 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -2.7111 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 0.0262 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.3995 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 0.2979 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 0.9757 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -0.6275 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -1.8633 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 -0.6102 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -0.1368 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 1.9287 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.3841 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -1.8346 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -1.3461 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -2.7068 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -1.7664 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -1.2950 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 2.2379 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 1.9391 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -3.4419 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -2.8361 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -2.9659 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.3896 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 0.3122 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -0.4548 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 0.2173 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.6068 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751742 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 47 31 44 40 46 9 15 14 38 21 51 49 5 42 10 34 22 52 41 27 37 23 50 12 6 11 4 8 18 35 39 29 20 19 17 32 43 16 2 28 26 48 3 36 24 45 13 30 33 54 53 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 11 0.45 12 0.06 13 0.45 15 -0.28 16 0.14 17 -0.3 2 -0.57 38 0.15 39 0.15 4 0.06 7 0.14 8 0.06 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 3 4 5 8 9 13 rings 6 3 4 6 7 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 9 > <PUBCHEM_CONFORMER_ID> 07DA5F3E00000001 > <PUBCHEM_MMFF94_ENERGY> 43.2962 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.353 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 5 18125155184844244877 10863032 1 16988004864704616205 10948715 1 16588300536667697277 11132069 177 18342453742595681928 11578080 2 16912843628852182787 12423570 1 17693937389103383971 12491281 212 18271253733024841169 12592029 89 18411986832235309547 12654903 92 18341323504550129405 13024252 1 17095246942453020787 13140716 1 18263932201270958336 13538477 17 17676216788184946152 14713566 1 18272365403858045363 14993402 34 18413666898707669829 15163728 17 16662629644260872911 15775835 57 18260542299474112357 16752209 62 18189049807342670944 16945 1 18410294683475769169 17834072 14 17916859235639295284 18186145 218 18272370853976501408 19868273 293 18334577945032214110 200 152 15554448479259190878 20645476 183 17385737923301899450 21069387 34 16845301535521429108 21452121 199 17119982870365867294 22713019 99 18272371957941215749 22802520 49 17830452044175169779 2334 1 17975702997687418584 23402539 116 18201141226669974502 23557571 272 18057036024852121530 23559900 14 17846494855675794978 25 1 18040428859217757497 2748010 2 18119538879708066640 296302 2 18272083959236418352 298252 57 18411691076450024731 34934 24 18334568058239064336 353137 74 18189888725998070441 4175511 318 18113341903082055908 528886 8 18342448232120882139 63268167 104 18335697213493688513 69090 78 18273208690600705612 81228 2 18336836307809577032 9709674 26 17774723168662508078 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.74 2.2 1.36 4.15 0.27 -0.3 -0.5 1.47 -0.97 0.41 0.03 0.46 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 698.829 > <PUBCHEM_SHAPE_VOLUME> 192.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029317: (4alpha,5alpha)-11-Eremophilene-2,9-dione
