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Showing structure for CHEM054017: 3,4,5-trichloro-4'-(3,5-dichlorophenyl)-1,1'-biphenyl
122234606 -OEChem-10111919013D 32 34 0 0 0 0 0 0 0999 V2000 -5.4163 2.7400 -0.1553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 -2.7408 0.1605 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 2.6932 -0.1495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 -2.6949 0.1554 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -0.0016 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 0.0011 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 0.0005 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.0005 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 0.0000 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -1.0774 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 1.0794 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -1.0777 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 1.0789 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 -1.2056 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 1.2062 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 -1.2060 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 1.2060 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 1.2057 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -1.2062 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 1.2058 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -1.2063 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 -0.0006 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 -0.0004 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -1.9205 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 1.9223 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -1.9209 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 1.9217 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -2.1578 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 2.1589 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -2.1604 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 2.1606 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -0.0007 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 23 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122234606 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 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 0.18 19 0.18 2 -0.18 20 0.18 21 0.18 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 5 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 6 7 10 11 12 13 rings 6 8 14 15 18 19 22 rings 6 9 16 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 074926EE00000001 > <PUBCHEM_MMFF94_ENERGY> 74.6005 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18409167748634814820 10835480 77 18410568492063015540 11315181 36 18187649124313330093 11524674 6 16630527362870051223 11719270 70 18060416876752097582 12107183 9 17688024215305200914 12166972 35 18334862718423028012 12236239 1 18408885135623503080 12403259 415 17988353858159619985 12516196 113 17917990581222051088 12596602 18 18408603673421015922 12616971 3 17917419926629843022 12788726 201 17418104200113348248 13073987 5 18410012160664097298 13167372 99 18340770338738397912 13167823 11 18409164415666697418 13533116 47 18335984195267585386 13785724 45 17836648527102293206 14251732 16 18337391655290543352 14251764 18 18201722868980372849 14341114 176 18335706048209787121 14461889 52 18263640839780393642 14933364 13 18409732858809209908 15183329 4 18410012117577287368 15196674 1 18411699885295657606 15419008 42 17912641298201980973 15788980 27 18186806876335401347 17844677 252 18410018718979301684 18335252 98 18335988682891153378 19427546 62 18262520433437272250 20281389 69 18334858299043942597 21033648 29 17988628718781076513 21130935 74 18413672426151894571 21236236 1 18411981360810431959 21267235 1 18342743975696589286 21279426 13 18340207379999577486 21315763 28 18410291384909146179 21792934 111 18201145582099362704 220451 1 17822013068919830754 23081809 10 18059853973810551389 23402539 116 18334010584231769357 23522609 53 18057631891134908121 23536379 177 18408040693276222720 23559900 14 18339635759193059281 23569914 2 17615070742794017652 23569943 247 16734941225580133450 239999 70 18341898459797538350 3004659 81 18336265661601412466 34797466 226 17917439743255843588 350125 39 18341614862769113345 3545911 37 18413671301513326265 4073 2 18041565840177517818 4144715 1 18333741220909963081 4214541 1 18410292493512037361 4340502 62 17530961410798789298 4463277 17 18412545430996144945 465052 167 18272373070828719630 5104073 3 18343302561034531458 5283173 99 18337107869716983753 559249 180 18338514136725509587 67856867 119 18116718606782173573 7495541 125 17989202685372844178 > <PUBCHEM_SHAPE_MULTIPOLES> 482.68 19.14 2.69 0.68 0.71 0 0 0 -0.03 0.6 0 0.01 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1019.297 > <PUBCHEM_SHAPE_VOLUME> 266 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM054017: 3,4,5-trichloro-4'-(3,5-dichlorophenyl)-1,1'-biphenyl
