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Showing structure for BMDB0062543 (8E,12Z-octadecadienoic acid)
15825496 -OEChem-12262200233D 52 51 0 0 0 0 0 0 0999 V2000 5.5330 2.0903 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 0.3413 1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 2.0257 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 2.6775 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 2.9629 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 1.7388 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 2.3133 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -2.5871 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -3.7518 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 2.4097 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -2.1928 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 1.8792 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -4.2324 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 0.1686 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -0.9540 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 0.6136 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.0585 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -0.5058 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -5.4248 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 1.4865 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 1.6987 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.1252 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 3.5704 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 3.0174 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 3.8659 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 3.2888 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.3976 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.8422 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 3.0380 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.4675 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -1.7225 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.8642 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -3.4619 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -4.5991 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 2.7310 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 3.2871 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -3.0645 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 -1.9019 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 2.6480 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -4.5024 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.4064 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 1.0116 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -0.1974 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -1.2690 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -1.8294 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -0.1517 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 -0.6601 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 0.3093 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -6.2825 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -5.1810 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -5.7211 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 1.4983 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15825496 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 44 24 11 48 15 69 66 94 93 46 9 5 33 38 14 65 19 4 43 57 21 40 42 27 89 13 16 86 67 8 59 64 70 95 12 25 7 96 63 71 20 34 53 72 58 82 56 32 91 83 2 30 87 39 22 35 80 52 61 77 62 73 90 51 10 28 31 26 74 79 55 88 36 75 78 54 18 92 37 23 3 29 60 49 84 45 50 41 6 47 76 81 85 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.06 11 0.14 12 -0.29 14 0.14 15 0.14 16 -0.29 17 -0.29 18 -0.29 2 -0.57 20 0.66 39 0.15 46 0.15 47 0.15 48 0.15 52 0.5 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion 4 14 15 16 18 hydrophobe 5 8 9 11 13 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00F17A5800000001 > <PUBCHEM_MMFF94_ENERGY> 2.5197 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 11014199 57 17182501132076059658 11524674 6 18339626915633947868 11552529 35 17549830331211241248 14100547 121 17979640357078646372 14647877 51 18120086178990649778 20531524 4 17827917326186065582 21141583 151 17254553799448914775 238918 7 18408038494437641770 57583515 115 17967810600107474417 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.52 6.7 1.95 2.89 8.05 0.06 -4.95 -2.46 8.33 4.36 -0.82 0.61 4.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.666 > <PUBCHEM_SHAPE_VOLUME> 249.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062543 (8E,12Z-octadecadienoic acid)
