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Showing structure for CHEM011288: Phosphorous acid, tris(methylphenyl) ester
92937 -OEChem-10101915453D 46 48 0 0 0 0 0 0 0999 V2000 0.1171 0.0144 0.8289 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -0.7413 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 1.4932 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.4638 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -2.8896 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 2.6433 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 0.5572 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 -2.0545 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 2.2432 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.1279 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -4.2315 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 3.4056 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 0.8905 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -2.5614 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.5942 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 -0.4844 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.3643 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 2.2710 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 0.9443 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -4.7384 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 3.7620 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 0.5365 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -3.9033 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 3.3561 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -0.1508 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -4.8956 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 3.7298 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 1.4271 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -1.9236 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.2984 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 -1.0313 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -1.4946 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -2.0755 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -3.1116 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 1.1824 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 2.6618 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 2.6788 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 1.2760 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 0.0938 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.7642 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -5.7831 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 4.3559 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 0.7957 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -4.2976 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 3.6361 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -0.4289 2.5114 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 8 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 21 1 0 0 0 0 12 27 1 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 15 24 1 0 0 0 0 15 30 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92937 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 83 35 73 50 59 21 44 42 67 48 5 13 82 41 47 49 55 32 65 27 63 85 71 8 38 51 40 72 23 31 11 57 16 26 81 24 10 84 20 6 52 61 4 33 15 79 76 70 74 75 14 80 54 30 9 25 19 77 18 34 62 39 53 2 43 28 46 17 60 36 56 78 7 37 29 12 68 3 66 86 22 64 45 58 69 > <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 0.14 18 0.14 19 0.14 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 4 -0.18 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 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 20 23 rings 6 6 9 12 15 21 24 rings 6 7 10 13 16 22 25 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> 00016B0900000001 > <PUBCHEM_MMFF94_ENERGY> 77.1522 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18337942463239622379 121448 382 18269818844634024173 12160290 23 18413395336372969045 12553582 1 17979925126717967758 12788726 201 18267280153916358803 13140716 1 18195527227609461667 133893 2 17259889733721166077 13681431 1 17545597215675187961 13955234 65 17547302099102562057 14251757 5 18337664325684647543 17138139 8 17838852115675174245 1813 80 17766855187755201062 20567600 347 17984695615449010125 21033648 29 17974829702494272328 21120745 212 18120952847182114612 21304303 282 18049122701716173044 22956985 138 17468204340786367043 23598288 3 18335145306085957474 238918 7 18198083416662584571 283562 15 18191017001417434658 3380486 145 17409622777469004980 4409770 3 18410570704171145883 59755656 520 18269552733150801236 6086070 43 17904471150290046555 6669772 16 17979638931609051038 6786 2 18196104239449567511 81228 2 18410569621512164323 9981440 41 17344598536508384778 > <PUBCHEM_SHAPE_MULTIPOLES> 500.73 7.68 6.61 2.01 13.34 4.53 0.7 -4.01 -1.74 -12.02 -0.34 -0.09 -0.12 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1061.304 > <PUBCHEM_SHAPE_VOLUME> 281.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011288: Phosphorous acid, tris(methylphenyl) ester
