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Showing structure for CHEM011239: Dibutyl Phenyl phosphate
17312 -OEChem-10091910103D 42 42 0 0 0 0 0 0 0999 V2000 -0.0460 -0.2442 1.1550 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -1.0985 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 1.0107 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 -1.1636 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.1147 2.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -2.2873 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 3.0278 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -1.5101 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 1.9468 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -2.7495 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 4.0626 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 -3.4879 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 5.1164 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -0.8131 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 0.4213 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -1.6908 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 0.7780 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -1.3339 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 -0.0994 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -1.6571 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -3.1489 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 2.5601 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 3.5132 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6322 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 -2.1421 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 1.4313 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 2.3838 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -1.8853 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -3.4080 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 3.5682 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 4.5515 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -4.3762 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -3.8111 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 -2.8437 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 5.6516 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 5.8480 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 4.6621 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 1.1374 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -2.6536 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 1.7395 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 -2.0171 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 0.1785 -1.0494 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 8 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17312 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 13 52 63 36 8 38 51 19 7 55 59 42 17 58 54 60 53 48 66 26 50 68 47 15 33 43 45 40 44 29 37 4 6 16 70 32 34 46 30 24 57 5 11 39 9 41 25 31 62 3 21 2 14 61 22 18 56 27 20 23 65 69 67 49 64 12 35 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 1.51 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 3 -0.55 38 0.15 39 0.15 4 -0.35 40 0.15 41 0.15 42 0.15 5 -0.7 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 12 hydrophobe 1 13 hydrophobe 1 5 acceptor 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000043A000000001 > <PUBCHEM_MMFF94_ENERGY> 21.3369 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 18265899047363432972 11833330 49 18121496852350823776 12788726 201 17756427058794936546 13009979 54 17988366975232003945 13590594 115 18192724345017069577 14178000 29 18271520910034778990 14508225 48 18267866078055430702 14556957 393 17973472939562617774 15163728 17 17827650462440767708 15502722 9 18266175217696940843 167882 2 18192151710349823076 17539 30 17906448823493090116 1813 80 18340194185907737914 18915476 22 18120952847176625987 20286276 3 18338237176018195231 20388580 30 18272929423063469167 20600515 1 17986965037381427804 20602899 9 17478064107986386432 20671657 53 18342177717658254270 21304303 282 16677489406909089918 21524375 3 17537421195835585465 23366157 5 18262229023151549922 23402539 116 18127689323029114166 23559900 14 18200577173469438759 23566358 27 18339082704580537151 23929065 36 17759502397719370458 3057174 1 17977949317312680292 4280585 95 18339634530579503602 46194498 28 18263347218356594879 474 4 17824807082843574417 532947 4 18267313195806343388 53777708 50 18271245032043740727 60123966 16 18118653657247633173 9981440 41 17832138694717214793 > <PUBCHEM_SHAPE_MULTIPOLES> 371.38 9.38 5.68 1.36 3.87 8 -0.57 -7.39 4.37 -12.07 2.77 0.04 0 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 712.516 > <PUBCHEM_SHAPE_VOLUME> 226.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011239: Dibutyl Phenyl phosphate
