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Showing structure for CHEM042697: Tris(4-isopropylphenyl) phosphate
75628 -OEChem-10101914413D 65 67 0 0 0 0 0 0 0999 V2000 0.0023 0.0007 -0.1253 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -1.3336 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 0.1526 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 1.1845 0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 0.0005 -1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -6.5393 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 4.5395 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 1.9977 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -5.1634 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 3.3803 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 1.7826 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -7.0146 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -6.6737 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 4.7045 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 5.8602 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7738 2.3057 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2417 0.8116 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -4.0840 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 3.3581 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 0.7250 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -4.9557 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 2.3178 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 2.6390 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -2.5961 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 1.2167 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 1.3805 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.7969 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 2.2734 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 0.5240 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -3.6686 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 1.2331 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 2.4380 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -7.2419 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 4.3675 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7097 2.8728 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -6.9459 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -8.0594 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -6.4184 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -6.0638 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -7.7150 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -6.3597 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 3.7798 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 5.5027 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 4.9586 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 6.1601 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 6.6700 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 5.7672 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 3.1614 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 2.5513 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5761 1.4547 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 -0.0988 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3107 1.0421 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 0.5923 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -4.2232 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 4.1752 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 0.0458 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -5.7852 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 2.3186 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 3.4679 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -1.9904 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 2.3019 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -0.3115 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -3.5110 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.4075 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 3.1083 1.6878 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 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 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 33 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 34 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 35 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 20 2 0 0 0 0 11 23 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 27 1 0 0 0 0 18 54 1 0 0 0 0 19 28 1 0 0 0 0 19 55 1 0 0 0 0 20 29 1 0 0 0 0 20 56 1 0 0 0 0 21 30 2 0 0 0 0 21 57 1 0 0 0 0 22 31 2 0 0 0 0 22 58 1 0 0 0 0 23 32 2 0 0 0 0 23 59 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75628 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 13 15 8 6 3 10 7 5 11 2 12 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.51 10 -0.14 11 -0.14 18 -0.15 19 -0.15 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.35 30 -0.15 31 -0.15 32 -0.15 4 -0.35 5 -0.7 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 acceptor 3 6 12 13 hydrophobe 3 7 14 15 hydrophobe 3 8 16 17 hydrophobe 6 10 19 22 25 28 31 rings 6 11 20 23 26 29 32 rings 6 9 18 21 24 27 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 0001276C00000001 > <PUBCHEM_MMFF94_ENERGY> 83.9117 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10010297 198 18343013386047375711 10290309 65 18265911321963253418 10319688 45 17042326039185495907 10411042 1 17618502082571081387 11056379 131 17761501687578470348 11062273 23 17906177604492198528 11386260 185 17688568495854354197 11763715 3 16821381956633730996 12522641 68 18264487458943421956 12758862 56 17543357051856478873 12788726 201 17908408509163562854 13248334 5 18266741281369620506 13540713 5 17681257078769175104 13757389 114 17763192735950501311 14190465 44 17981025716403914080 14394314 77 17618793452788140011 15198563 99 17187289505004067092 15400415 2 18338515360601966953 15705408 1 18050567348204615478 15979999 66 17834387921918894252 15980000 95 17618227208710821268 16087824 20 17833270101727568667 19315958 150 18336554846756829881 19319366 153 18271517659240278133 20505436 4 17895750841807105824 21796203 349 17404624015953373131 22311459 1 18266458715719240466 23559900 14 18120931699612169993 23729398 52 18193572077197892054 23929065 36 17475219675853817504 24771750 20 18335151881591158806 255183 451 17838327485509754839 3103668 31 17688873463948264719 3388396 114 17618539513717755238 3627633 1 17185877735888759156 4017518 198 18411699890297727558 4058900 60 18412555309690704849 4409770 3 17904481058356591859 504843 32 18192147320260244109 6058803 2 17610610192366977448 6673363 416 17548430202829729502 6697151 62 17686315600907618061 6700243 42 17043776806509445620 6898599 12 17975417137523459188 77188 2 17762055445536571416 9981440 41 18337109076829108633 > <PUBCHEM_SHAPE_MULTIPOLES> 638.92 12.77 12.74 1.2 20.95 25.1 -0.32 -25.14 -1.96 -20.89 -1.96 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1333.692 > <PUBCHEM_SHAPE_VOLUME> 365.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042697: Tris(4-isopropylphenyl) phosphate
