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Showing structure for CHEM053782: 3,4,5-trichloro-4'-(4-chlorophenyl)-1,1'-biphenyl
71394422 -OEChem-10111918553D 32 34 0 0 0 0 0 0 0999 V2000 -5.2057 2.7365 0.2327 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 -2.7340 -0.2271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8477 0.0023 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8743 0.0006 0.0057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -0.0021 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -0.0008 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -0.0011 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 0.0002 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -1.0957 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 1.0922 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -1.0950 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 1.0927 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -1.2043 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 1.2032 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 -1.2032 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 1.2039 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 1.2043 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -1.2031 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 0.0011 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 -1.2029 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 1.2043 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 0.0008 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -1.9523 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 1.9486 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -1.9514 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 1.9497 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -2.1545 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 2.1527 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -2.1615 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 2.1619 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -2.1474 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 2.1490 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 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 18 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 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> 71394422 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <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 0.18 18 0.18 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> 0441647600000002 > <PUBCHEM_MMFF94_ENERGY> 73.7803 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18260550018020973006 10411042 1 18123750023119575447 10595046 47 18410011069753089934 10906281 52 17968678059321092078 11315181 36 18335422383058348281 11524674 6 16271929346157340575 11719270 70 18060135402392643294 12091667 2 18407761443240329403 12107183 9 17690279309327134200 12166972 35 18336830882891562968 12236239 1 18410012134709657600 12516196 113 18273494581067833216 12616971 3 17023194824387606325 13073987 5 18409166614647560282 13167823 11 18411979173928682615 13288520 33 18412544332085773983 13533116 47 13901917661883867372 13631057 29 18340766044293399851 13862211 1 18186796998354005162 14251764 18 18333448738464608240 14251764 46 18410855460133449537 14933364 13 18412827979962657936 15183329 4 18410009923023215362 15196674 1 18409729560226593924 15461852 350 17703502255992428285 15778101 99 18341052926391122185 16087824 20 18410572861600580213 17093844 174 18408038503059387521 17844677 252 18341056297354900041 18681886 176 18339636840727973067 19489759 90 18411982468585024817 200 152 18272932730151078018 20281389 69 18410573976572598953 21033648 29 17774706628226356865 21130935 74 18411695470871787250 21236236 1 18410573989989795867 21267235 1 18335425694810390979 21315763 129 18411981386074359756 21315763 28 18411417319239199596 21709351 56 18113894983554195533 220451 1 18113620054033816482 23035841 295 18410292514786400915 23081809 10 18040156223505307582 23402539 116 18411416223953785694 23522609 53 17970092005479131516 23536379 177 18413389817587952586 23559900 14 18341040935021766969 23569914 2 17551738825821089704 23569943 247 17533492323051841698 24771293 8 18260830440931884308 3004659 81 18334576841895551400 32027 91 17699584540695383943 335352 9 18334858337402768847 34797466 226 17632584872180754276 350125 39 18410575115471960313 3545911 37 18411136927058250345 397830 11 16843867867022689178 4073 2 18114749329959261314 4214541 1 18411419501441353549 4325135 7 18410292523070296087 4340502 62 16415763024896233902 4463277 17 18408886226624473500 5104073 3 18409164402728587608 542803 24 18344144786857004528 59755656 215 18409168779237386847 59755656 520 17603581954347488114 6327066 14 18046621214971492749 67856867 119 18264210382013274389 7495541 125 17489304247568196082 9996256 80 18410009935686421539 > <PUBCHEM_SHAPE_MULTIPOLES> 460.23 19.21 2.09 0.68 12.86 0 0 0.01 0.04 -3.38 0 -0.01 0 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 980.24 > <PUBCHEM_SHAPE_VOLUME> 249.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053782: 3,4,5-trichloro-4'-(4-chlorophenyl)-1,1'-biphenyl
