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Showing structure for CHEM054249: 2,2',3,5'-tetrachloro-4-(2,4-dichlorophenyl)-1,1'-biphenyl
57221264 -OEChem-10111919093D 32 34 0 0 0 0 0 0 0999 V2000 -1.6615 0.0008 -2.5540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 0.1526 -2.5631 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -2.7871 0.2133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 -2.5177 0.2013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 2.5897 0.3330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 0.5747 0.3577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 0.0166 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 0.1491 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -0.0548 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 0.2174 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 0.0468 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.0527 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 0.1130 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 0.1190 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -1.2749 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 1.1406 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.9316 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 1.4768 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 1.1161 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -1.2996 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -0.8213 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.5872 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7006 -0.1040 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 0.4380 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 0.0292 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 0.1456 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 2.0955 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 2.3844 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -2.2416 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5692 -1.7160 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 2.5750 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 -0.1384 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57221264 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 12 11 5 9 10 8 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 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 6 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 10 17 18 21 22 24 rings 6 7 8 11 12 13 14 rings 6 9 15 16 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0369209000000001 > <PUBCHEM_MMFF94_ENERGY> 75.2809 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 13614521852958260790 10595046 47 18337672013581006049 10906281 52 17096105652934879198 11315181 36 18114181973353257793 11370993 144 18408602531033730303 11370993 70 18410856568325358515 12011746 2 15123788474720059096 12107183 9 17763466110433665547 12236239 1 17846777425811234616 12467345 10 18410575084710610419 12788726 201 17417816076041629139 13140716 1 15647634378514304137 13583140 156 18130786806250427611 13760787 19 18273493494056004742 13911987 19 16559029377000267953 14341114 176 18412268328396413976 14849402 71 18042692887210647196 15048467 5 18409448068075581408 15238133 3 18335713723153458357 15788980 27 17846497045233539404 15849732 13 17821727252564633671 17349148 13 14634864249777349354 17844677 252 18411426149776655313 1813 80 16732988600060681223 19141452 34 18040716986877711811 19489759 90 18343021108044327049 21033648 29 17703495654015810137 21859007 373 17534055277758860469 22182313 1 16806433717696184551 22224240 67 18186515545273883994 23402539 116 18342172267851131733 23522609 53 17604733113321060628 23536379 177 18410011026671522632 23559900 14 18341045302380839664 23569914 152 13464541655249497257 23569914 2 17619011383809499225 23569943 247 17024860464287256450 300161 21 18411978048668038435 314173 85 16732985314716420845 34797466 226 18059306460048999124 3545911 37 18411700993344680600 3633792 109 18041547101963108175 4073 2 18114186380074411978 4214541 1 18410575093611800857 4340502 62 18341337750883245294 5104073 3 18261679177655123819 58260988 114 15864649378920684595 59755656 215 18409170991820660298 7226269 152 18059859429025802841 8272917 22 18342740672471015310 9971528 1 17603870000697403740 > <PUBCHEM_SHAPE_MULTIPOLES> 505.13 14.93 2.07 1.5 5.59 0.7 1.35 -4.75 -3.75 -1.7 -0.38 -0.07 -0.08 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1060.206 > <PUBCHEM_SHAPE_VOLUME> 273.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM054249: 2,2',3,5'-tetrachloro-4-(2,4-dichlorophenyl)-1,1'-biphenyl
