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Showing structure for CHEM044191: 1-methyl-2-[(2-methylphenyl)(phenyl)methyl]benzene
105960 -OEChem-10101915353D 41 43 0 0 0 0 0 0 0999 V2000 -0.0684 -0.0838 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 1.3824 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -0.8065 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -0.8621 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 2.3463 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -0.5897 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 1.6366 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.6369 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -1.7870 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -0.6650 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 3.6629 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -1.2521 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 2.0456 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 0.3213 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 2.9533 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -2.2995 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 3.9664 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.1070 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -2.5149 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -1.3928 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -2.3178 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.0313 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 0.8748 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.7988 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -1.9551 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 0.0336 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 4.4647 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -1.1140 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 2.9321 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 1.2789 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.7340 2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 0.3925 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 1.3401 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.0542 2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 3.1893 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -2.9622 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 4.9913 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 -2.6222 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -3.2358 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -1.2422 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 -2.8852 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 2 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 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 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 105960 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 0.43 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 -0.15 21 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 2 5 7 11 15 17 rings 6 3 6 8 12 16 18 rings 6 4 9 10 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 00019DE800000001 > <PUBCHEM_MMFF94_ENERGY> 75.8221 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17187590251451749704 11101153 10 18335717052907549726 11244481 83 17317018549428791387 11322862 65 17766850424377630239 11578080 2 15982530133099588299 11582403 64 15749984398845675144 12532896 13 17690274911386208470 12730499 353 16753538180506178545 12788726 201 18191296083421900339 13004483 165 18338507556366490431 13134695 92 18123166142755909407 13294875 104 17335336520559061049 133893 2 17824836782378662041 13681431 1 18265334082658906135 14022347 108 18261675870351204067 14181834 199 17905869719656089007 14817 1 10997430839973201081 14955137 171 17907581681188904192 15490181 7 17472698027048455819 16945 1 18055341444951434225 17357779 13 18271509927771546966 1813 80 18409457998166700123 19591789 44 17329713120031051031 20600515 1 18115286977896143586 20711985 344 18191863431490761954 21285901 2 18057310704963808223 21304303 282 17324035332084363022 21524375 3 17328589414630879063 22112679 90 18120123665132730988 23419403 2 17762007324876461529 23557571 272 18337097982933935254 238 59 17690268739850845239 25 1 16974802268639440645 2748010 2 18269253772829147294 298252 57 16453756940883213037 350125 39 17327739500880333347 35225 105 17977663104575423187 3729539 64 17612900470417946684 44802255 64 16677022148474733334 458136 41 17399815172683731443 46194498 28 17833229329370368175 495365 180 17693082373211115559 5845 1 8568310917828936697 6442390 28 17618791253849624657 6443956 14 18342451595222979039 7364860 26 17976539734441272911 81228 2 18265896865135009243 84936 31 17909256228417708015 9925002 15 18121248448195401364 9981440 41 16406405012596847858 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 4.86 4.68 1.76 0.43 4.74 0.34 -6.26 0.03 -1.25 -1.06 0.18 0.61 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 948.358 > <PUBCHEM_SHAPE_VOLUME> 221.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044191: 1-methyl-2-[(2-methylphenyl)(phenyl)methyl]benzene
