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Showing structure for CHEM010768: Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
74681 -OEChem-10101916183D 40 41 0 0 0 0 0 0 0999 V2000 -0.4617 0.0008 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 0.0012 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 0.0009 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.0011 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 1.2185 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -1.2265 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 1.2191 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 -1.2257 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 1.2057 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 1.2058 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -1.2036 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -1.2037 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 1.2058 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 1.2058 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -1.2036 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -1.2038 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 0.0012 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 0.0010 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 1.1357 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 1.2768 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 2.1804 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -1.2936 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -1.1452 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -2.1863 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 2.1809 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.1365 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 1.2776 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -2.1858 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -1.1443 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -1.2925 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 2.1661 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 2.1663 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -2.1577 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 -2.1576 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 2.1441 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 2.1439 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 -2.1410 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -2.1413 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 0.0014 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 0.0010 -0.5266 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 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74681 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 0.14 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.14 3 -0.14 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 1 5 6 hydrophobe 3 2 7 8 hydrophobe 6 3 9 11 13 15 17 rings 6 4 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000123B900000002 > <PUBCHEM_MMFF94_ENERGY> 87.5743 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.309 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 15984837969198259321 10498660 4 17603852378441586597 10863032 1 18413107259941892571 10922049 32 18410857663451951727 11132069 177 17313100869197645663 11806522 49 17895475946466460719 12011746 2 18343012286345148445 12107183 9 17762338007366823001 124424 183 17847058878964929721 12592029 89 18202006495182402038 12788726 201 17060351695031335440 128620 24 15791447123577659886 13224815 77 15647325308335461863 13675066 3 17560794425071428218 13760787 19 18342738528665195182 14004511 7 12463573993176716823 14115302 16 17203608216197088150 14289901 80 18408603690442557953 14341114 176 18410864260906671497 14787075 74 17749956677346288028 14943859 89 17275382122727642724 15048467 5 18410576188470063748 15209289 33 17894633668861598163 15239154 128 18410575088958455461 15309172 13 16988843890955796487 15536298 74 18408041827232069268 15848702 151 18334295353210960814 16752209 62 16343427198175727938 16945 1 18338502097462368614 17804303 29 18343021116518229959 1813 80 16805608061778001974 18186145 218 18186794769044133448 19422 9 18410854360616592487 200 152 18273496758710989898 20645477 70 18272934882331003430 21267235 1 18410865355733084610 22094290 60 18409166602026220413 22854114 59 17385441020475568385 23175994 123 17346884442119310489 23402539 116 17530958077819556782 23493267 7 18271241604364322873 23557571 272 18187086113650209413 23559900 14 18411418384929146258 296302 2 18410298020617794262 3286 77 17604138221748060138 3323516 105 18408884048949350186 4214541 1 18411138013400334481 465052 167 17560241448259181823 474 4 17459757106266427148 4990 188 18408325458488097234 5104073 3 18410291406415619128 633830 44 18259700099110303303 69090 78 18335700567663011258 7495541 125 17560516330487232763 74978 22 15697420260687785806 77779 3 18410575084663085412 8272917 22 17917157086952110406 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 8.44 1.59 1.26 0 0 0 -0.08 0 0 0 0 -0.01 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 789.105 > <PUBCHEM_SHAPE_VOLUME> 201 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010768: Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-
