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Showing structure for CHEM019775: 4,4'-Di-tert-butylbiphenyl
74195 -OEChem-10091914273D 46 47 0 0 0 0 0 0 0999 V2000 -5.0139 -0.0038 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -0.0039 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 -0.0041 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -0.0042 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 0.3720 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 1.0265 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -1.3686 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 0.3720 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 1.0265 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -1.3687 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -0.0045 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -0.0045 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 1.1625 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.1625 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -1.1709 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.1709 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 1.1623 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 1.1623 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -1.1711 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -1.1712 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 0.3369 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 1.3837 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -0.3202 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 2.0512 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 1.0154 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 0.8093 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 -1.3110 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 -2.1542 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -1.6902 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 0.3443 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 1.3803 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 -0.3264 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 2.0519 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 1.0073 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 0.8062 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7606 -1.2891 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -2.1571 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 -1.6938 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 2.0793 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 2.0830 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -2.1012 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -2.1025 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 2.0856 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 2.0856 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -2.0943 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -2.0943 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 2 0 0 0 0 3 15 1 0 0 0 0 4 14 2 0 0 0 0 4 16 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74195 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.14 20 -0.15 3 -0.14 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 4 1 5 6 7 hydrophobe 4 2 8 9 10 hydrophobe 6 3 11 13 15 17 19 rings 6 4 12 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 000121D300000001 > <PUBCHEM_MMFF94_ENERGY> 82.1489 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18338506547903329080 10906281 52 18338537281834463936 10968037 39 18333454256980651461 11089746 13 17561358491478982952 11315181 36 18412546530977323265 12091667 2 16950282906068418309 12107183 9 17617659860526091179 12236239 1 18410858758663045120 12403259 415 18410846668336031232 12516196 113 18202562895168005848 12596602 18 15719395044278064828 12916748 109 17895196588829466732 13288520 33 18335421296948489703 13533116 47 17561085766184480662 13862211 1 18410851066376715430 1420 363 18410578383314195199 14251752 14 17168414987516433261 14341114 176 18334863818108170196 15183329 4 18334857190657036938 15196674 1 18410576192769993990 15788980 27 17060339625993611941 17834072 33 17418091026841677471 19141452 34 18272369801746625727 19489759 90 16443342070871567149 200 152 17775284963095328299 20281389 69 17894629266393804909 20645477 70 18201723895314585302 21033648 29 18041826377247013821 21130935 74 18273215283392102530 21267235 1 18410582785544851811 21641784 216 18336282153933873828 23081809 10 18202565068299845852 23402539 116 18186514419443943079 23522609 53 18194713468641191648 23536379 177 16343704322208136145 23557571 272 18261960639557164652 23559900 14 18338793519763120361 26918003 58 18411136948332665955 29717793 49 17918281922434583148 3004659 81 18187367606666566782 34797466 226 18129956671183242724 350125 39 18410578387498860412 351380 180 18411416219653556410 3545911 37 18411139134138813950 4072396 5 18339632379037966570 4073 2 18260275173920419115 4214541 1 18412265021683026649 42788 4 18410575084663091910 4340502 62 16732984219747777930 4463277 17 18410578387498477120 465052 167 18343868814377218934 5104073 3 18263363744889739632 542803 24 18409168813596826148 59755656 215 18261672584616995294 59755656 520 16805599296346434419 7495541 125 18334577987913497120 > <PUBCHEM_SHAPE_MULTIPOLES> 411.59 15.73 1.47 0.97 0.31 0.15 0 0.09 0 0 0 0 -0.16 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.127 > <PUBCHEM_SHAPE_VOLUME> 222.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019775: 4,4'-Di-tert-butylbiphenyl
