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Showing structure for CHEM053734: 4-(2,3,5,6-tetrachlorophenyl)-1,1'-biphenyl
188418 -OEChem-10111918543D 32 34 0 0 0 0 0 0 0999 V2000 1.9022 -2.7183 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 2.7182 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 2.6652 -0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 -2.6657 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 0.0000 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.0002 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.0004 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -0.0004 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 0.0005 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -0.0004 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.2079 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 1.2081 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3199 1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 -1.2079 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 1.2079 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -1.2080 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 0.0000 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 1.2079 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 -1.2080 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 -0.0001 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 0.0007 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -0.0007 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 0.0008 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -0.0008 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 2.1587 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -2.1585 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -0.0002 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 2.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -2.1485 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4981 -0.0002 -0.0009 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 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 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 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 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 14 17 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 1 0 0 0 0 18 19 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188418 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.18 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 4 -0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 10 15 16 20 21 22 rings 6 5 6 8 9 11 12 rings 6 7 13 14 17 18 19 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> 0002E00200000001 > <PUBCHEM_MMFF94_ENERGY> 73.5539 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122626055794957190 10595046 47 18413388765521509425 11287383 113 18409167722986258979 12107183 9 17692254032706459531 12236239 1 17989207044564150155 12403259 415 17821720615869418853 12616971 3 17989196040821190510 12730499 353 18336271231667489458 12788726 201 17275113807726010449 13167372 99 18272375213843483065 13167823 11 18412542111461445183 13533116 47 18342458132094443602 13583140 156 18269843176003083635 13760787 19 18202561808852438431 13782708 43 17822008670747037643 13785724 45 17768257812468553694 14341114 176 18409735062586388109 14461889 52 18263360468088201042 14528608 73 18411140263799518060 15183329 4 18412547578891366649 15250474 111 18201142347863050919 15475509 35 16660906792009573098 15788980 27 17989484117674149215 15848702 151 18334293167294172653 17349148 13 16487257673038388705 17834072 33 18412544314631682599 17844677 252 18411424973235034865 1813 80 17986404283085125430 19427546 62 18263364866598616672 200 152 18272088283978218227 20028762 73 18200872881799769230 20157964 124 18410856576920138889 20554085 129 17845363527279035216 20600515 1 14979663420920013706 20645477 70 18409730634475183882 21033648 29 17531514443673120349 21267235 1 18342462496076719278 21344244 78 18058717028028539632 220451 1 17988647432248899255 221357 26 18333730182707050652 22956985 138 14203054057392005617 23081809 10 17918272056831491269 23402539 116 18410852158063306333 23536379 177 18411700967901716489 23557571 272 16950563225256166207 23559900 14 18410007762981661257 23569914 152 16525766766727827479 23569943 247 17387967574091151027 239999 70 18343305829974745806 29717793 49 17775010055076212044 3004659 81 18411702050191699210 335352 9 18410578410233836844 34797466 226 18131361833731156101 3545911 37 18410576201776828889 4072396 5 16774076237283635759 4073 2 18114186392495122499 4214541 1 18410575059642452321 42630746 31 18411981377916565046 4340502 62 18411699915255355970 465052 167 18271811194279603278 474 4 18337392759245331800 5104073 3 18408606954928907323 542803 24 18260267460338015853 70251023 43 18266463097203405362 77779 3 18410573985594543317 8272917 22 18412829070984480638 9971528 1 17894633655697283973 > <PUBCHEM_SHAPE_MULTIPOLES> 460.23 14.43 2.56 0.88 13.36 0 0 0 -0.01 -4.41 0 0.19 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 980.242 > <PUBCHEM_SHAPE_VOLUME> 246.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053734: 4-(2,3,5,6-tetrachlorophenyl)-1,1'-biphenyl
