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Showing structure for BMDB0004264 (14,15-epoxy-5,8,11-eicosatrienoic acid)
5283205 -OEChem-09032120503D 55 55 0 1 0 0 0 0 0999 V2000 -1.0128 -4.0305 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 0.8555 -2.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 2.0737 -2.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -2.9704 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2237 -2.8474 0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7634 -2.3185 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -3.0349 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -0.8427 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -0.1901 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -1.8946 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 1.2867 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -1.1570 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 1.9471 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -1.3784 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -0.1034 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 0.7114 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 0.4512 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 1.8915 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 3.0330 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 1.7313 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.3745 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 2.5798 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 1.8322 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -3.1155 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -2.1992 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -2.3886 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 -2.8595 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -3.2918 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.9242 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.7633 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.3032 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -0.7186 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -0.2852 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.6797 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 1.8143 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.3916 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -0.3861 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 3.0036 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 1.8885 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 1.4655 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 -1.8380 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -2.0755 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 0.1649 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 1.5933 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -0.1126 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -0.1709 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 1.2951 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 1.2417 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 3.7043 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 3.6310 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 2.1551 3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 3.2825 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 1.9249 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 3.4432 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.3739 -3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 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 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283205 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 98 53 34 31 27 68 13 30 70 60 50 55 71 81 91 80 102 62 14 83 72 97 89 49 64 100 52 28 36 69 85 82 76 61 21 87 48 67 41 37 8 54 88 10 74 96 46 18 19 51 17 47 24 6 45 4 38 103 92 32 40 20 94 73 7 78 5 105 44 16 3 22 66 99 33 58 23 75 26 104 84 90 101 57 25 79 59 15 63 35 77 29 2 11 93 39 12 86 43 56 95 9 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509D8500000001 > <PUBCHEM_MMFF94_ENERGY> 15.0438 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 12633257 1 18340469119633056018 12778500 126 14346077452713765509 13402501 40 18343302535322820946 144659 178 18269850747656952145 144659 39 16010422445357405485 17093844 170 18341052921642331592 17859628 37 18056476390476373978 20600515 1 18334587870817829526 21330990 113 18336825278053849673 23598288 3 16227985048454261233 25265897 201 16987743279932730183 35225 105 16956700725227438870 3524813 1 18266742380971295862 445580 2 18131350812676152288 5283178 26 18338222851578965845 57091435 65 17255686824432097578 58250162 1 17186450577146724653 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 7.61 4.76 2.38 5.89 2.72 -1.09 -1.93 3.35 1.34 0.41 -1.11 -2 1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 871.537 > <PUBCHEM_SHAPE_VOLUME> 277.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004264 (14,15-epoxy-5,8,11-eicosatrienoic acid)
