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Showing structure for CHEM046610: 2-chloro-3-phenyl-1,1'-biphenyl
14452538 -OEChem-10111915193D 32 34 0 0 0 0 0 0 0999 V2000 0.0007 1.6907 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -0.7454 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.7466 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 -0.0704 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.0686 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -2.1424 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -2.1415 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -2.8393 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 0.2551 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 0.2554 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 0.2550 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 0.2557 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3408 0.9060 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.9065 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 0.9068 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 0.9077 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 1.2318 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 1.2332 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -2.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -2.7037 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -3.9254 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 0.0090 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.0095 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.0079 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 0.0095 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 1.1596 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 1.1605 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 1.1606 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 1.1623 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9180 1.7388 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 1.7409 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14452538 > <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 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 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 30 0.15 31 0.15 32 0.15 4 0.18 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 2 3 4 7 8 9 rings 6 5 10 11 14 15 18 rings 6 6 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00DC873A00000001 > <PUBCHEM_MMFF94_ENERGY> 67.1738 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18413388747845872072 10670039 82 18264222335192193484 11132069 177 18335136501017703284 11543360 7 15770052852057158057 12403259 118 17531246192425680925 12403814 3 17385717028248899677 12633257 1 18268974519036721304 12670546 177 15769776853190409385 12892183 10 15647050456214230345 12969540 114 18411693283846729461 13140716 1 18264490770051821312 13544653 18 9151172043282033838 13583140 156 16226035725964633551 13675066 3 17385436622750752344 1420 369 8142085359770334537 14289901 80 15647063697582748557 14341114 176 15719395014445214220 14341114 328 16515694359115320540 14790565 3 18410867559052138949 15188451 53 13623820470492768201 15342168 16 18408891707134534269 15375358 24 17988925617370247392 1601671 61 18333172760550697092 1741750 31 18412826918989964162 1798214 55 18411139129843710222 1813 80 7925631141392594186 18186145 218 18201722851088360040 18222031 100 8142079858106879089 19784866 170 18186525384083895392 19784866 34 18412824668521695715 200 152 11887959843198909052 204376 136 18408603660531046755 20645477 56 18335139825612625332 20671657 53 10519981560912735931 22079108 93 18272658973879522971 22182313 1 18270141091582652455 23402539 116 18272081730269594260 23557571 272 17916308414436446646 23559900 14 16372143087598313819 23569917 315 18410849962592512118 25 1 18342740701939745815 25147074 1 18338497703711760227 293599 30 18410579495795140420 34797466 226 15697993084956078937 350125 39 18193561060775478932 4028521 119 18060420213703802649 4072396 5 18187914050248299528 458136 41 18339088081368122575 474 4 18343581854273597017 4990 188 17060340716851969316 5104073 3 18408602560887758914 5924683 9 16226337022790389801 59755656 215 18339083679933765502 59755656 520 18342741822915868694 633830 44 18060424594559856085 7808743 9 18263086685719871660 > <PUBCHEM_SHAPE_MULTIPOLES> 392.88 10.12 2.09 1.23 0.02 1.66 0 -6.71 0 0 0 0 -0.35 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 862.761 > <PUBCHEM_SHAPE_VOLUME> 201.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046610: 2-chloro-3-phenyl-1,1'-biphenyl
