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Showing structure for CHEM010478: Phosphine oxide, phenylbis(2,4,6-trimethylbenzoyl)-
164512 -OEChem-10091913053D 57 59 0 0 0 0 0 0 0999 V2000 0.0639 0.3272 0.1793 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -0.3572 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -0.4367 -2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 0.6028 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -0.3977 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 0.1841 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.9003 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 -0.3689 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 2.0510 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -2.2370 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 0.4784 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -0.0433 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 -1.7193 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -1.8598 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -1.4016 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 -2.7168 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -0.0423 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -0.5230 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -2.2401 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 2.7708 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 2.6920 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -3.1794 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 1.9383 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 1.3935 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -2.6423 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 4.1321 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 4.0533 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2768 -2.3735 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 -1.9578 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 4.7734 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -3.7575 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 0.6067 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7040 0.1437 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -3.2999 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 2.2936 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 2.1407 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -3.1572 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -2.9216 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -4.2149 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 2.4027 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 2.0935 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 2.4702 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 1.9901 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 1.7919 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.5309 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -2.2131 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -2.8617 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -3.5931 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 4.6912 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 4.5524 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 -2.2695 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1168 -1.8256 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 -3.4291 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 -2.8174 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 -1.2127 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4553 -2.2769 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 5.8328 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 27 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164512 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 4 5 12 10 8 6 2 7 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 1.05 10 -0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.7 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.14 25 0.14 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.57 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 49 0.15 5 0.38 50 0.15 57 0.15 6 0.38 7 0.09 8 0.09 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings 6 9 20 21 26 27 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 000282A000000001 > <PUBCHEM_MMFF94_ENERGY> 87.9196 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11456790 92 18336561477890650315 11646440 116 18409175423778835779 12166972 35 17821732762168735542 12422481 6 17915202129972084961 12788726 201 18337687333914045038 13004483 165 18411416232818215242 13140716 1 18411983559058286063 13383668 362 17836360824211767139 13540713 4 17700698355349861902 13782708 43 17677619829600323507 14068700 675 18259704502090150030 14178342 30 18193558874742964870 14466204 15 18412273826777303995 14866123 147 17690287010520662419 14955137 171 18056491778885422197 15042514 8 18409450245898241897 15131766 46 15696280067952761650 17492 89 18338797806631105002 17980427 23 17131268112053146637 20600515 1 18338808814584955533 20775438 99 11893612587207223323 21033648 29 17346597487123156507 21796203 349 17903392459834962523 23558518 356 18120385254453013554 23559900 14 18339914936193181968 23845131 108 17617945725461252305 24893992 56 18408891716727061521 249057 25 17702120252050710051 283562 15 18195800765861174853 3380486 145 18337680835290948985 345986 75 18114446895019848547 350125 39 18342452626526813544 392239 28 18411705374185299731 4409770 3 18117268173833765317 463206 1 18263364861724446810 5104073 3 18341608209758978688 57527452 28 15792552189347594392 6004065 56 18198892781706289111 653340 110 18196372520292006682 7097593 13 18125159587470663687 79837 15 17766001592953945368 9777508 108 17980204088726892496 9962374 69 18124029298804310667 > <PUBCHEM_SHAPE_MULTIPOLES> 603.63 11.38 5.24 1.34 4.36 5.95 -0.17 -12.29 4.27 -2.74 0.71 0.03 0.34 0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1285.773 > <PUBCHEM_SHAPE_VOLUME> 339 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010478: Phosphine oxide, phenylbis(2,4,6-trimethylbenzoyl)-
