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Showing structure for CHEM009751: Phosphoric acid, tris(2-methylpropyl) ester
31355 -OEChem-10091912413D 44 43 0 0 0 0 0 0 0999 V2000 0.3216 0.0298 1.2390 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -1.1604 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 1.1838 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -0.5370 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 0.4906 2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -2.7930 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 2.8795 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -0.4004 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -1.6875 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 1.8315 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.3302 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -2.2576 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -3.4334 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 2.2383 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 3.6496 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 -0.8562 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 0.4924 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -3.5621 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 3.5856 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -1.3000 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -2.0936 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -0.8848 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 2.3109 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 1.0866 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 0.6551 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 1.2157 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -3.0554 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -1.4607 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -1.8535 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -4.2465 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -3.8541 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -2.7019 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 2.9961 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 1.4972 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 1.7359 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 4.4225 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 4.1442 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 2.9836 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -1.3752 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.0043 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -1.5486 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -0.0351 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 0.7910 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 1.4019 -0.9945 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 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31355 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 32 10 25 4 24 9 16 3 18 23 13 19 12 31 7 21 27 30 6 15 20 22 11 26 5 17 14 8 28 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 1.51 10 0.28 11 0.28 2 -0.55 3 -0.55 4 -0.55 5 -0.7 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 3 6 12 13 hydrophobe 3 7 14 15 hydrophobe 3 8 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00007A7B00000001 > <PUBCHEM_MMFF94_ENERGY> 15.2916 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11833330 49 18335139846776439577 12617007 42 18048874397072998263 12788726 201 18334010627012838842 13681431 1 17688588681524547443 14004458 79 18337966673964916863 15502708 8 18409728460794132928 17357779 13 18129083688661975799 17539 30 18340759429336395167 1813 80 18123770891141696887 20600515 1 17913232002376934887 20602899 9 17913495640411987202 20711985 344 18335688477393240427 21285901 2 18272942634673197951 21524375 3 17752490845711447104 22620623 9 18341617022557154950 22713019 5 18262226828560678051 23382010 3 18056462981419794320 23402539 116 18261392321105729770 23419403 2 17560226059079974688 23557571 272 18336824316107379492 23598288 3 18261101924954522650 266924 78 16973387776747346985 298252 57 18044380422319606480 3060560 45 17614837418667774740 458136 41 17764590919978496753 57262259 84 18341333370132349399 68419 9 17679272270320445752 81228 2 18334579091524757792 > <PUBCHEM_SHAPE_MULTIPOLES> 330.22 7.1 4.41 1.74 10.27 0.66 0.2 -0.65 -2.36 -7.92 -1.79 0.07 0.09 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 595.541 > <PUBCHEM_SHAPE_VOLUME> 214.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009751: Phosphoric acid, tris(2-methylpropyl) ester
