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Showing structure for CHEM010912: 1,5,9-Cyclododecatriene, 1,5,9-trimethyl-
5365777 -OEChem-09152620063D 39 39 0 0 0 0 0 0 0999 V2000 -2.1767 0.0994 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 1.6970 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -1.8688 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 0.9495 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 1.1332 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -2.0820 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -1.3513 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 2.6822 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -1.3316 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 2.3325 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 -2.2765 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -0.0295 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -1.7172 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 4.1308 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -2.3678 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 0.4894 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 0.1778 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 2.1737 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 0.8862 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -1.2028 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -2.8181 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 0.4379 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 1.0512 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 1.9129 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 0.8435 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -2.9745 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -1.2578 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 3.1230 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -3.2858 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 0.2471 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -2.7680 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 -1.1067 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -1.5489 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 4.3259 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 4.8039 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 4.3893 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -2.8830 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -1.9312 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -3.1099 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 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 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5365777 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 6 4 3 5 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 0.14 10 -0.29 11 -0.29 12 -0.29 13 0.14 14 0.14 15 0.14 2 0.14 28 0.15 29 0.15 3 0.14 30 0.15 4 0.14 5 0.14 6 0.14 7 -0.28 8 -0.28 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051E01100000002 > <PUBCHEM_MMFF94_ENERGY> 19.328 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18266461103504766214 10989021 7 18411981390564505875 12553582 1 18338809990814734424 13140716 1 18337677403685886859 13618510 140 17186722160998362381 138480 1 15024149214671245042 13897977 150 17906171003428338915 1420 336 18192154793603422778 14251711 518 18046347427062484467 14251717 144 17980474882642171095 14251745 187 17982151349953237882 14817 1 15743337279376518167 16945 1 18122914388889745899 19930374 2 17112099380579269309 20606313 2 18339078310481067551 20645477 70 17903907104965905639 22802520 49 17265544547444774382 2334 1 18410298020638893279 23419403 2 17393554390055044532 257057 1 18410849958275094622 2748010 2 18411695487022371204 2897 32 17185034960342301580 5939293 188 18267866262153539802 6443956 14 18410575111097800493 66348 1 17978236276424420615 7364860 26 18052540168560207689 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.63 4.61 0.8 0.47 3.94 0.01 -3.87 0.27 -0.42 -0.53 0 0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 597.039 > <PUBCHEM_SHAPE_VOLUME> 182.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010912: 1,5,9-Cyclododecatriene, 1,5,9-trimethyl-
