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Showing structure for CHEM009792: Phosphoric acid, dodecyl ester
75816 -OEChem-10091909573D 44 43 0 0 0 0 0 0 0999 V2000 6.8194 0.0092 0.0078 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 0.6533 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -1.0298 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 -0.9568 -1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 1.0024 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 0.5044 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -0.3445 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -0.3294 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 0.4313 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 0.5196 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9924 -0.4690 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -0.3140 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3106 0.3115 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 0.5821 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5481 -0.5837 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -0.2229 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8286 0.2363 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 1.1366 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 1.1799 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -0.9807 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -1.0238 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -0.9531 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.0132 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.0343 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 1.1334 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 1.1943 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 1.1530 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9372 -1.1080 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9868 -1.1370 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -0.9305 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.9970 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 0.9919 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3709 0.9389 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 1.1980 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.2878 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5253 -1.1709 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5444 -1.2930 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -0.8970 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.8228 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8946 0.8074 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7015 -0.4213 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8759 0.9385 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -1.4922 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6205 -1.4162 -1.5538 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 43 1 0 0 0 0 4 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75816 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 57 94 19 92 102 35 50 113 53 74 47 82 114 90 12 15 107 64 103 119 54 2 36 71 14 72 100 88 3 105 10 21 31 104 16 112 11 73 55 115 33 84 26 4 46 91 22 45 78 29 20 70 108 62 106 9 98 76 75 40 7 121 95 56 117 93 101 6 5 116 60 69 123 32 13 18 48 28 111 65 110 96 87 49 37 85 42 51 86 52 8 38 67 34 44 43 58 79 17 89 83 99 61 66 39 118 109 77 23 97 59 27 68 30 81 120 24 25 122 80 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 1.51 16 0.28 2 -0.55 3 -0.77 4 -0.77 43 0.5 44 0.5 5 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 1 3 4 5 anion > <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> 0001282800000001 > <PUBCHEM_MMFF94_ENERGY> -28.4133 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.407 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17988928886457441083 12091667 2 18260829302933556333 14123256 10 16588022411997501489 14251764 18 17967533454578558673 14251764 46 18410573989446418437 155225 1 11887663001921685258 17834076 25 18410292514475002021 18006028 8 18202001032231784921 20621476 8 18333448738454065325 21150785 3 15574713599566600661 22224240 67 17095241436236414754 232437 2 18335138687172225458 23521765 1 18341895199552817901 246663 6 18335423469858907123 28498 318 18059858350651232013 33684 2 18410573985151451144 5283156 175 17749389251973257319 67123 10 18410575106143196645 8209 1 18410575093838595445 > <PUBCHEM_SHAPE_MULTIPOLES> 330.22 32.52 0.88 0.74 20.97 0.02 -0.01 1.28 0.51 -0.68 0.01 -0.91 0.14 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 586 > <PUBCHEM_SHAPE_VOLUME> 214.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009792: Phosphoric acid, dodecyl ester
