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Showing structure for CHEM053675: 2,4,6-trichloro-4'-(4-chlorophenyl)-1,1'-biphenyl
188416 -OEChem-10111918523D 32 34 0 0 0 0 0 0 0999 V2000 2.4887 2.6860 -0.5393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.6873 0.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1092 0.0020 0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6039 0.0023 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -0.0008 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -0.0008 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -0.0005 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -0.0008 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -0.2372 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 0.2356 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -0.2371 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 0.2356 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 1.1845 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -1.1846 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -0.7979 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 0.7970 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 1.1853 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -1.1836 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 0.0014 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -0.7972 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 0.7975 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 0.0005 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -0.4166 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 0.4151 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -0.3954 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 0.3938 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2917 -1.4579 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 1.4568 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 2.1080 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 -2.1055 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -1.4280 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 1.4292 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188416 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 0.18 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 4 -0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 5 6 9 10 11 12 rings 6 7 13 14 17 18 19 rings 6 8 15 16 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0002E00000000001 > <PUBCHEM_MMFF94_ENERGY> 71.0422 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18272369776393507671 10354089 29 18412545414238229964 10411042 1 18047187459291118482 10595046 47 18413670227502541953 10688039 33 17822008684017230572 11045977 3 17677056844790765169 11315181 36 17132116862168313307 11646440 116 16515410655615170517 12107183 9 17621041958599163179 12166972 35 18273497888066499112 12236239 1 18060420214341852614 12403259 415 16732974358133711557 12516196 113 18334012791486399637 12730499 353 17822012008147337362 12788726 201 17560807572077299883 13167823 11 18342737412395801759 13533116 47 18410008797552217683 13760787 19 18273213114438450983 14170010 4 18260829319665461412 14251764 18 18060419110593396803 14251764 46 18410575084663111426 14294032 229 17130170619182099401 14386348 63 16660365865699164667 14849402 71 18337956822054718756 15183329 4 18412261731447953497 15419008 47 17095237025743333085 15788980 27 18202004334813267395 15849732 13 17847061091068532676 17834072 33 18412823599090650247 17844677 252 18334298639357178165 18681886 176 17489300923632773866 19489759 90 17418376891818251099 200 152 18413106156404270976 20511986 3 18130493189427616141 20612939 158 18335423508002559556 20645477 70 18261954055325073506 21033648 29 17313369163257848717 21033650 10 17272605821566338208 21065198 48 18271527485814013771 21267235 1 18411140200182091142 21285901 2 16950843596706051350 21641784 216 17605009043827223972 221357 26 18113614577692428188 22224240 67 18187080676891557906 23402539 116 18342174458184245405 23536379 177 18411418397645067761 23559900 14 18334573593982417104 23569914 152 16308184414891438719 23569943 247 17170386308781151099 249057 3 18410292544613717415 29717793 49 17989212547013453100 300161 21 18343860009361731523 3004659 81 18131635577671573734 335352 9 18335707157208070654 345986 75 18265319630479331080 34797466 226 15985108543479835768 3545911 37 18333732428916521249 3633792 109 18260540092762963359 4073 2 17968663829435499595 4325135 7 18272652346597187973 4340502 62 18408041822879475962 474 4 18262802998428886400 5385378 56 15213573435167905241 542803 24 18059856164286031359 54446538 1 18342740723805232385 5758199 1 18411417337189104842 59755656 215 17676486120888470138 67856867 119 18200591513753479433 7495541 125 17917709153895941721 8272917 22 18410860932354632758 > <PUBCHEM_SHAPE_MULTIPOLES> 460.23 16.99 1.7 1.06 11.05 0 0 -0.01 0.01 -2.27 0 0.65 0 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 980.469 > <PUBCHEM_SHAPE_VOLUME> 244.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053675: 2,4,6-trichloro-4'-(4-chlorophenyl)-1,1'-biphenyl
