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Showing structure for CHEM057426: 1,4-Diisopropyl-2-methylbenzene
143557 -OEChem-09172606253D 33 33 0 0 0 0 0 0 0999 V2000 -2.7872 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -0.0522 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -0.4938 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 1.0775 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.9338 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -1.3256 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -0.5324 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -0.5317 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 0.1034 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 0.1030 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 2.4509 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 1.1258 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.5647 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 1.8172 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -2.2208 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -2.4687 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -0.0897 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 -0.3434 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -1.6164 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -1.6158 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -0.3427 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.0886 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -0.3260 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -0.1114 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.1906 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 1.1902 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -0.1116 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 -0.3267 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 3.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 2.6168 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 2.6170 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 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 M END > <PUBCHEM_COMPOUND_CID> 143557 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 13 0.14 16 0.15 17 0.15 18 0.15 2 -0.14 3 0.14 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 1 9 10 hydrophobe 3 3 11 12 hydrophobe 6 2 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 000230C500000001 > <PUBCHEM_MMFF94_ENERGY> 33.6995 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18412544322952591843 11132069 177 18130782365058993082 11206711 2 18410009892784572573 11401426 45 18340752802370603895 11806522 49 17773579710818466015 12032990 46 18410301327864236811 124424 183 17749095699859889667 12932764 1 17989204798533780646 13140716 1 18266177429557619442 13380535 21 17981621367804939361 13538477 17 17968377948418292306 13760787 19 16805605871297448131 13760787 5 18334016090063409646 14289901 80 15625934391237665990 14614273 12 18043523907056510173 14993402 34 18343861147544019543 15309172 13 18343585131302131587 16945 1 18410575089026734918 17844478 74 18411146805029461121 17846911 113 18411408514693237146 18186145 218 17418376870095585738 19026448 4 15841834451533659246 19026448 5 15791449331190824042 193761 8 17762056540885321543 20281407 28 18342739610996687339 20510252 161 18271525308387174032 20525323 117 18337950074143261641 20645476 183 17531256118385394974 21061003 4 18337401521257865833 21501502 16 18122060897098944746 2334 1 17906451378545067298 23402539 116 18341319033679130470 23402655 69 18194382426464491061 23493267 7 17458621181858065841 23552423 10 17973447602796312774 25610 137 18260561029615655893 2748010 2 18122907804583464262 3248919 1 17967815998817509634 53812653 8 18334587823514965132 8030462 33 18335138640201683894 81228 2 18265056825472546689 > <PUBCHEM_SHAPE_MULTIPOLES> 267.53 6.24 1.61 1.11 1.41 0.83 0 -0.92 0 -0.54 0 0.05 -0.1 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 540.185 > <PUBCHEM_SHAPE_VOLUME> 154.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM057426: 1,4-Diisopropyl-2-methylbenzene
