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Showing structure for CHEM013518: Phosphoric acid, bis[(1,1-dimethylethyl)phenyl] phenyl ester
47696 -OEChem-10101914333D 62 64 0 0 0 0 0 0 0999 V2000 0.0015 0.6501 0.7209 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.3504 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.0031 0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 1.9678 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 0.8893 2.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -1.8590 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -1.3874 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -2.4465 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -0.0700 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -2.9365 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -1.3893 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -0.6446 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 -1.8963 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -1.2870 -2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -2.5487 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 -1.6498 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 0.5708 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -3.7579 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 0.5224 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -2.1987 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 1.7993 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -4.3068 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 1.7534 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -3.5271 1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 2.3918 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 2.7869 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 2.5043 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 3.8953 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 3.3392 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 4.7302 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 4.4522 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -2.5250 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 -3.8003 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 -3.2700 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 -2.1862 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -1.1199 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 -0.5092 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 -0.3409 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -0.8835 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 0.2287 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 -2.8580 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 -1.2148 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -2.0733 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -0.4742 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -2.2152 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -1.1082 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -3.5053 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -2.6585 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -2.3739 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -4.4300 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 0.0927 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -1.6353 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 2.3375 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -5.3410 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 2.2158 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -3.9547 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 3.3505 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 1.6564 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 4.1156 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 3.1235 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 5.5968 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 5.1023 -0.0631 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 16 1 0 0 0 0 3 17 1 0 0 0 0 4 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 17 1 0 0 0 0 9 19 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 47696 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 39 29 30 4 9 27 23 26 33 40 25 5 18 3 15 38 35 22 28 36 43 31 32 42 11 19 21 37 24 14 41 12 8 34 20 1 6 7 10 13 17 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.51 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.35 30 -0.15 31 -0.15 4 -0.35 5 -0.7 50 0.15 51 0.15 52 0.15 53 0.15 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 7 0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 acceptor 4 6 10 11 12 hydrophobe 4 7 13 14 15 hydrophobe 6 26 27 28 29 30 31 rings 6 8 16 18 20 22 24 rings 6 9 17 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 0000BA5000000002 > <PUBCHEM_MMFF94_ENERGY> 113.3542 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10190206 1 18337948970685073733 10675989 125 18263342760064775863 10930396 42 17405949288331968672 1100329 8 17905603307483457762 11115154 58 17701527632304809111 11488393 25 17181673775077151513 12156800 1 16550530035868593807 12160290 23 18053135923473861873 12293681 4 18263920114995467115 12553582 1 18048336714095245970 12788726 201 18337095860792712929 13690498 29 18199493029239813142 13911987 19 17760091013922540604 140371 6 18192432089418945805 14068700 686 18197781210084827544 14363568 33 16893442835930925274 14681490 219 18340756148535555007 14790565 3 18122344580295461569 14840074 17 17557714851952695982 15324884 4 17550087599836109464 15361156 5 18341061808256519958 15463212 79 18262795151523604273 15484559 13 17403170401019121149 15775530 1 18057295444623908249 18681886 176 17186148774396270635 19591789 44 18193279585514178801 20600515 1 17824532195934726372 20642791 13 18340199790666017996 20775438 99 17840838847018181036 21285901 2 18201717400785606223 21796203 349 17035320479664526610 21857420 4 18192981845691530077 23558518 356 18409729551879545012 23559900 14 17544462515976948347 27425 322 18197772198436761557 3178227 256 17761789368123723248 3298306 158 17686631142704986193 3380486 145 17980205510572531762 3729539 64 17404036829077325022 38695281 34 17762900965973981985 508706 21 18410864261302245318 5265222 85 17901415332497258758 5309563 4 17907860952504708174 6004065 56 17692797603562219327 613672 6 18122056778362717770 6669772 16 17764878991497577222 7399639 24 17914034650603433272 81228 2 18410015480690031329 9709674 26 18341900714248809850 > <PUBCHEM_SHAPE_MULTIPOLES> 618.34 9.22 6.79 1.73 9.07 3.33 -0.27 0.87 -2.8 -8.58 0.63 -0.08 -1.12 1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1306.544 > <PUBCHEM_SHAPE_VOLUME> 349.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013518: Phosphoric acid, bis[(1,1-dimethylethyl)phenyl] phenyl ester
