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Showing structure for CHEM042621: tris(4-methylphenyl) phosphite
12106 -OEChem-10101914383D 46 48 0 0 0 0 0 0 0999 V2000 -0.7214 0.8186 0.2956 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 1.2367 -0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 1.7408 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.5867 -0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 -0.1464 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 1.9463 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -3.1401 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 0.7835 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 1.8080 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -1.4319 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 0.5220 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 2.2934 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 -2.3435 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 -0.3499 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 1.5298 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -3.0790 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 0.9870 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 2.2238 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -1.4858 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 0.1151 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 1.4604 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -2.2212 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -0.6429 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 2.0196 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 -4.0578 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 0.6903 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 2.6232 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -2.3847 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8803 -0.8676 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 1.2577 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -3.6930 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 1.5152 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 2.5091 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -0.9019 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -0.0464 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 1.1355 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.1748 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0354 0.1261 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4299 -0.9041 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 -1.5460 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 1.2629 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 1.8365 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 3.0087 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -4.9436 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 -4.4133 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 -3.5399 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 22 2 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 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12106 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 15 13 9 17 14 20 5 10 3 19 2 18 12 7 6 11 8 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 0.3 10 0.08 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 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 25 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.18 5 -0.14 6 -0.14 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 5 8 11 14 17 20 rings 6 6 9 12 15 18 21 rings 6 7 10 13 16 19 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00002F4A00000001 > <PUBCHEM_MMFF94_ENERGY> 75.9126 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11421498 54 18202569466452443961 11488393 25 18336537210449701126 11963148 33 18188485916992476579 12293681 25 17677354769592245459 12422481 6 18118373234585239456 12592029 89 18408041827364120176 12597179 24 18187650257525619226 12644460 14 18413392016600729923 13009979 54 17701541697198843698 13140716 1 18049725410546545009 133893 2 18117582651101619416 13533116 47 18411700972565994531 13540713 4 18042674014881112421 13692114 37 18194678400602284003 14028597 1 17846219938803254056 14347424 109 18341339877999579993 146900 427 18272370892973949193 14863182 85 18334580161209049788 14955137 171 18056477249506938510 15849732 13 17676765479063937300 15927050 60 18269835471133071750 1813 80 18054793879618859871 19377110 9 18202566172823794665 19841028 212 18409729578736746843 20567600 347 18408888460002114704 20691752 17 16951418610816463708 20771845 171 17676780841871083950 21054139 6 18199460155311955975 21421861 104 18128549175375986217 22956985 138 17824529787028305378 23419403 2 17753029632584686358 23559900 14 17023200288108460119 25147074 1 18058997471849621751 312423 11 18340211774336657681 3178227 256 18338519758431895336 3411729 13 18410014329617456408 4093350 32 17846230938114316895 4340502 62 18340490057561856293 465052 167 17095520737997083720 5104073 3 18340782442720850401 5265222 85 18120102925733204180 5385378 56 18411702092898370000 59755656 215 18335706056604666453 59755656 520 18199744902885181532 6669772 16 18261110785920531402 > <PUBCHEM_SHAPE_MULTIPOLES> 500.73 13.84 4.02 1.32 22.73 3.89 -0.04 -2.93 1.92 -8.54 0.45 -0.02 0.07 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1059.774 > <PUBCHEM_SHAPE_VOLUME> 279.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042621: tris(4-methylphenyl) phosphite
