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Showing structure for CHEM012476: 4-(3,4-Dimethylphenyl)-1,2-dimethylbenzene
21029 -OEChem-10091910223D 34 35 0 0 0 0 0 0 0999 V2000 -0.7230 -0.2990 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -0.2990 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 0.8662 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 0.8663 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 0.8672 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 0.8672 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -0.3010 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.3010 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.4663 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.4663 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 -1.4672 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -1.4672 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 2.1264 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 2.1264 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 -0.3263 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -0.3263 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 1.7823 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 1.7823 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -2.3894 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -2.3894 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -2.3833 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -2.3832 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 2.9515 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 2.4420 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 1.9868 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 2.4419 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 1.9868 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 2.9515 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -0.0728 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 0.3767 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 -1.3182 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 0.3767 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -1.3182 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -0.0728 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21029 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.14 15 0.14 16 0.14 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 3 -0.14 4 -0.14 5 -0.15 6 -0.15 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000522500000001 > <PUBCHEM_MMFF94_ENERGY> 53.309 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17458069244105807024 10608611 8 18410571786128513888 10616163 171 18341612654650034383 11471102 20 18333447651637500222 12107183 9 17833830465091468827 12173636 292 18272081712783685591 12236239 1 18410571786128370994 12251169 10 18410009927144102718 13167823 11 18410855464423414914 14144814 61 18410292488794960083 14415576 193 18410858771959403870 15042514 8 18270682107908226367 15196674 1 18410575084663397221 15342168 16 17532661349948243540 15442244 35 18266457603333318850 15536298 74 18412825815562754900 15669948 3 18130783512121521839 17492 89 18411700954754044727 17802600 8 18410851066376929792 17834072 32 18194966228062393877 17834072 33 18409445925108472751 18186145 218 17968089845985154094 18522853 276 18413668015182875952 19050596 39 18410011052399050130 19422 9 18410575084663195846 200 152 18341324552796547135 20510252 161 18059859420367159777 20612939 158 18113904883791461732 20645477 70 18409729560401174190 21267235 1 18410864256221534787 21501502 16 18410854364911514311 21652331 79 18410012165112383109 2255824 54 18186521003882210154 22854114 111 18333734628288098804 23402539 116 18201992236301806101 23402655 69 18409446964342670436 23463225 33 18410291380682900134 23557571 272 17704073975540885376 23559900 14 18271238434647037112 26918003 58 18040152937702572931 29717793 49 18131068221071183701 3545911 37 18410855460138899710 4214541 1 18411418384454379533 474 4 17823140184476627892 4990 188 18202294584803790062 5104073 3 18409167744155147672 57096353 35 18267864058888103959 58051976 100 18409730676965921255 58051976 378 18343582936473623351 67856867 119 18266451191311500072 69090 78 18413103966045121287 7364860 26 18413671292781187798 77779 3 18410576188469784422 84936 182 18269556220733213936 9709674 26 18412550902774508847 9981440 41 17471290034207376144 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 9.42 1.94 0.71 0 0.56 0 1.15 0 0 0 0 0.03 -0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 708.263 > <PUBCHEM_SHAPE_VOLUME> 172.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012476: 4-(3,4-Dimethylphenyl)-1,2-dimethylbenzene
