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Showing structure for CHEM013448: Benzene, ethyl(phenylethyl)-
92369 -OEChem-10101915353D 34 35 0 0 0 0 0 0 0999 V2000 -0.3874 -0.0256 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -0.0155 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -0.0156 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -0.0039 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 0.0021 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 1.1967 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 -1.2193 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 1.2054 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -1.2102 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 0.0117 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -1.2065 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 1.2096 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 0.0290 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -1.1957 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 1.2202 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 0.0175 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -0.9048 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.8387 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -0.8856 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.8540 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 2.1388 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -2.1682 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 2.1567 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -2.1546 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 0.8830 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 -0.8653 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -2.1584 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 2.1532 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -0.8533 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 0.0356 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 0.9180 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 -2.1321 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 2.1648 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5114 0.0259 0.1390 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 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 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 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92369 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 2 15 7 13 8 3 5 10 12 14 4 16 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 0.14 10 0.14 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.14 21 0.15 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 3 -0.14 32 0.15 33 0.15 34 0.15 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 13 hydrophobe 6 3 5 6 7 8 9 rings 6 4 11 12 14 15 16 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> 000168D100000001 > <PUBCHEM_MMFF94_ENERGY> 37.8824 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749104513164514281 10912923 1 17676481731162654145 11128504 68 17313388945850313924 117890 112 11530750497436251527 11796584 16 15410898461750848092 12107183 9 17689430482435383945 12236239 1 17775568641210939864 12616999 72 18334857195601208082 12670543 26 18339369582889675078 12730499 353 18187372038550700746 128620 24 15719108041941882995 13167823 11 18411412921493518307 13760787 19 18411415103141777763 14123238 8 17967531272371123355 14251718 22 18261114083974846814 14251731 8 18201719544164041213 14341114 176 18341052999247174217 14528608 73 18260832635158395252 15242433 33 18410853239704254123 15788980 27 16774076280148951461 17834072 33 18408040727551564972 17834072 8 18060419101249218276 17844677 252 18343587364685242665 18186145 218 18261943111494799401 19489759 90 9007060158368058839 19784866 140 17846786174269297946 200 152 18202281407232241603 20645477 70 18339359652519650234 21267235 1 18411423942743336859 21637258 2 15554172455144553430 221357 26 18341890788210383537 2297311 6 18272094898560293245 23402539 116 17676199165338070524 23402655 69 18409164376937787992 23557571 272 18410295783082615549 23559900 14 18271517688967465353 29717793 49 17132120134569687848 300161 21 18261945289285740043 3004659 81 18335140831231603930 3545911 37 18410854356859740881 4047638 21 15719396131674430346 4214541 1 18411978053495898433 42788 4 18410572889940071928 465052 167 12607404395394368100 4990 188 18272655649411188430 5104073 3 18410287004406482667 542803 24 17530684307523649053 58051976 100 18342734156731320887 77779 3 18410852162057456753 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 13.68 1.35 0.89 0.02 0 0.17 0.11 3.11 0.58 -0.08 -0.83 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 691.714 > <PUBCHEM_SHAPE_VOLUME> 175.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013448: Benzene, ethyl(phenylethyl)-
