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Showing structure for CHEM045767: 1,3-Dimethyl-2-phenyl-2,3-dihydro-1H-benzoimidazole
759333 -OEChem-10101916403D 41 43 0 1 0 0 0 0 0999 V2000 1.4645 1.0831 1.0073 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4707 0.6340 -1.3281 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.5414 -0.7696 0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 1.3251 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 0.1044 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.1612 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 0.7757 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 2.0907 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.1960 -2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -0.5746 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -1.1082 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.6194 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.5801 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -1.5282 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -1.7928 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 -0.2506 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.1060 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -1.0936 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 0.0637 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -2.1391 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 2.4034 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 2.6951 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 2.7591 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 1.6381 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 1.7111 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 0.4165 -3.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 1.9201 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 -0.3821 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -1.3252 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 2.6777 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -1.2682 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -2.0723 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -2.5397 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 1.7871 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -2.1519 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 0.7193 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 0.6757 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 -0.5455 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -2.4089 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 -2.2886 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 -2.8330 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 759333 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.84 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.37 2 -0.84 20 0.37 28 0.15 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.88 5 0.1 6 0.1 7 -0.14 8 0.37 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 2 cation 1 3 cation 5 1 2 4 5 6 rings 6 5 6 10 11 14 15 rings 6 7 12 13 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 000B962500000001 > <PUBCHEM_MMFF94_ENERGY> 97.1733 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.583 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18259985942696520799 11405975 8 17989211469187599987 11578080 2 17678152972253967812 11796584 16 18337106757230445447 12236239 1 17531250504535721140 12403814 3 14045739297213215883 12633257 1 17632568383558477755 12644460 14 17775003548317063224 12892183 10 17131826530562986450 13009979 54 18115880611096199980 13675066 3 15913336771246787923 13760787 5 17822014250731883479 14115302 16 18261399957035115215 14252887 29 17060059203458111806 14289901 80 15984552225488305311 14341114 328 12319445580844127406 14528608 73 11602543139252519851 14576447 43 17458628882929742722 14866123 147 16691062868768509434 15210252 30 11458422423105991942 15342816 4 17895473627347826578 15422964 175 17702669830836709678 15885798 251 18343021073421124113 16752209 62 17603852391674342313 16945 1 18119243957431449068 17349148 13 18333452036846907079 17804303 29 18411134701874982905 1813 80 17749390321647039070 18186145 218 16009027332742215589 19862831 5 16153427255231815761 20281475 54 18188776171081922775 20388580 30 17749394758432554460 20626108 58 18113612357531627650 20645477 70 16732988669101598913 20775530 9 17900810553351848738 22646028 28 18186802474094299147 23184049 59 16343693301691384708 23559900 14 18411703222385279901 23590187 302 15285355119836480078 23596394 208 13695582248172432459 23598291 2 17749686090148537988 238 59 14129059209717535504 3004659 81 18186806885152371439 3060560 45 16008745835921605042 31174 14 17988073508195315329 312423 11 17895491275226021277 3286 77 18272933834321721873 465052 167 17822304478530573467 4990 188 13767926814597672683 5104073 3 18201443636045455531 59755656 215 18264765468392831319 633830 44 17095240358959089851 7364860 26 18188778374036597380 81228 2 16984927263234894256 9841814 1 17917439747524255144 9981440 41 16667152266731790988 > <PUBCHEM_SHAPE_MULTIPOLES> 396.65 9.71 2 1.64 9.98 0.07 -0.42 5.94 1.35 -0.12 0.16 -1.98 -0.75 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.427 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045767: 1,3-Dimethyl-2-phenyl-2,3-dihydro-1H-benzoimidazole
