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Showing structure for CHEM053621: 4-(2,3,6-trichlorophenyl)-1,1'-biphenyl
71394427 -OEChem-10111918503D 32 34 0 0 0 0 0 0 0999 V2000 2.2904 -2.4487 0.3388 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 2.9523 -0.4069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -2.2017 0.3082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.1691 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 0.0160 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 0.2480 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -0.0651 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -0.0341 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 0.2958 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -0.1107 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 0.2192 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -0.9036 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.4851 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 0.6369 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 -0.8448 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.8184 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 1.5703 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 0.4187 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 0.5592 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 -0.9227 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 -0.2207 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.1284 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 0.4478 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -0.2395 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.2925 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 1.2810 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -1.4328 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 2.5261 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 0.5042 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0734 1.1109 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 -1.5351 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2505 -0.2814 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71394427 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 4 5 8 9 10 11 rings 6 6 12 13 16 17 18 rings 6 7 14 15 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> 0441647B00000001 > <PUBCHEM_MMFF94_ENERGY> 72.7048 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18192429672507470298 10595046 47 18342739671569587921 10688039 33 18040152894600569076 10912923 1 18202848768454640377 12107183 9 17693946189596680315 12166972 35 18201721764557216792 12236239 1 17988925574214722704 12596602 18 17704067404267562938 12616971 3 18272647952555546039 12670546 56 18343299266900402105 12730499 353 17967255312333050162 12788726 201 17489317347545600939 13167823 11 18343300379576519591 13533116 47 18412544293436538210 13544592 145 17675928694157496666 13583140 156 18337963410354150777 13760787 19 18202283632363105759 13782708 43 17458341905709789578 13911852 28 18192427459940261162 14341114 176 18335707143495233749 14386348 63 16877947126714125939 14573314 32 17531241738634038397 15250474 111 18130212844239074655 15788980 27 18272373074875305697 15848702 151 18334575737313515933 1601671 61 16773804683960986137 17349148 13 17561368395910911677 17834072 33 18342174483800892967 17844677 252 18335423443931309317 17980427 23 14332254486591423880 1813 80 18270127803601866926 18681886 176 17346598625147038536 200 152 18413669106125622697 20028762 73 18272083860579687262 20511986 3 18059562590634452161 20645477 70 18334293145977903370 21033648 29 17458891734965480453 21033650 10 17200830814949175337 21267235 1 18339929217133800310 21285901 2 17168141192078755510 21641784 216 17749969764713338524 220451 1 18342463659543234695 221357 26 18114176419554667732 23402539 116 18343018878998764589 23536379 177 18412263930697900113 23557571 272 16153703172542347679 23559900 14 18262236724001616033 23569914 152 16598105839931912359 23569943 247 17532927199823804667 300161 21 18273210902762044673 3004659 81 17989495117090714620 345986 75 18265883671359538504 34797466 226 15864084164876217990 3633792 109 18335409146617911015 4072396 5 16917067733002444662 4073 2 18042128811226019418 4340502 62 18409731793657496026 465052 167 18413111658268394542 474 4 18264208191353093232 5104073 3 17346597538805344891 542803 24 17989209252546631429 67856867 119 18201716318485853257 7495541 125 17775563186824046193 8272917 22 18411706473854793006 9971528 1 18259984898634775028 9981440 41 17260736872902390088 > <PUBCHEM_SHAPE_MULTIPOLES> 437.78 13.8 2.04 1.09 10.02 0.32 0 -3.08 -0.46 -3.51 0.08 0.92 0.01 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 942.513 > <PUBCHEM_SHAPE_VOLUME> 234.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053621: 4-(2,3,6-trichlorophenyl)-1,1'-biphenyl
