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Showing structure for CHEM053565: 4-(4-chlorophenyl)-1,1'-biphenyl
622069 -OEChem-10111918483D 32 34 0 0 0 0 0 0 0999 V2000 6.9654 -0.0007 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.0001 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 0.0012 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.0002 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.0015 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 1.0466 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.0457 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.0472 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -1.0453 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 1.2077 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -1.2082 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 0.6034 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -0.6023 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 1.2076 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -1.2083 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 0.6016 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 -0.6039 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -0.0004 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0185 -0.0019 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 1.8662 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -1.8656 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 1.8671 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 -1.8649 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 2.1722 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 -2.1726 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 1.0781 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -1.0765 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 2.1562 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -2.1570 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 1.0702 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 -1.0739 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1045 -0.0032 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 622069 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <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 -0.15 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 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 2 3 6 7 8 9 rings 6 4 10 11 14 15 18 rings 6 5 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> 00097DF500000001 > <PUBCHEM_MMFF94_ENERGY> 65.8478 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17531523291785830000 10595046 47 18060418032002633123 10912923 1 18060138738922179963 10968037 39 18259705609711599662 11089746 13 18201721773357680080 11315181 36 17918274277334851689 12091667 2 18333449837733714261 12107183 9 17338733560569843355 12236239 1 18272652346760575243 12403259 415 18113607997797236564 12516196 113 18413106173368226056 13167823 11 18060698398904512735 13288520 33 17632293493489091111 13533116 47 18272651200131492714 13760787 19 17131832062491432527 13760787 5 18261114084222870805 13862211 1 18186515501390722602 1420 363 17603871091360588361 14251764 18 18411417315793370136 14251764 46 18410573993741392235 15048467 5 17846501413463284025 15788980 27 16443346494192068167 17834072 33 18060418036176333029 17834076 25 17847062181488844674 17844677 252 15719398334417900773 19141452 34 18409449219116390574 19489759 90 16415763020464141867 200 152 18130785659325341306 20645477 70 18337952294979418558 21033648 29 17677034824488443253 21033650 10 17201673028087051520 21236236 1 18188487974139081061 21267235 1 18334299734842467502 21641784 216 17750531610770448452 220451 1 18060703887677473111 22224240 67 18342450461963380370 23402539 116 17917709102324769765 23522609 53 18195838252457898028 23536379 177 17632579335735508674 23557571 272 15410629064116983849 23559900 14 18336543940806184256 23569914 152 16891413713409284303 23569943 247 18121221978365489970 29717793 49 17703798020335589532 300161 21 18060415807193775487 335352 9 18335704962379653054 34797466 226 16343427309592092056 3545911 37 18187083962314562322 4073 2 18335142054827694362 4325135 7 18272931617743901588 4340502 62 15430035452942127882 4463277 17 18335138674387452917 5104073 3 18189333640451385944 542803 24 17989488523846384129 59755656 215 17386002832864413714 59755656 520 17967248719553476243 67856867 119 17917144021841138857 69090 78 18410290328616567550 7495541 125 16773508971083137467 > <PUBCHEM_SHAPE_MULTIPOLES> 392.88 15.73 1.23 0.92 3.63 0 0 -0.01 0.01 0.73 0 -1.09 0 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 861.462 > <PUBCHEM_SHAPE_VOLUME> 202.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053565: 4-(4-chlorophenyl)-1,1'-biphenyl
