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Showing structure for BMDB0004673 (11,12-Epoxyeicosatrienoic acid)
40490664 -OEChem-12272223363D 55 55 0 1 0 0 0 0 0999 V2000 -1.8438 1.8269 -1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 1.0751 -2.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 0.2631 -0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 2.8004 -0.7519 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7320 1.8932 -0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3065 2.5058 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 0.6882 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 3.2019 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -0.2826 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 2.7354 2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 1.4558 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -1.3345 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 0.2288 2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -1.0750 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.6735 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -2.2749 3.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.6626 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -3.5771 2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -2.7670 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -1.9073 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -1.1610 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -0.3132 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 0.3541 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 3.8430 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 2.3284 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 1.4339 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 2.8889 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 0.1559 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 1.0280 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 4.1463 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 -0.1121 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 3.3027 3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 1.5492 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.3143 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 -1.9923 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.1332 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.3717 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -1.0058 3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -1.2178 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -0.7603 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.1269 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -2.1505 4.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -2.3321 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 -3.3655 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -3.7459 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -3.5662 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -4.4215 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -3.5312 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -1.1889 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -2.5749 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -0.5135 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -1.8872 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 0.4672 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 -0.9483 -3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 1.5066 -2.0240 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 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 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> 40490664 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 83 109 27 105 3 10 23 113 118 127 123 39 96 36 1 116 58 61 129 90 22 89 69 56 5 40 13 44 38 64 60 103 80 107 17 95 121 112 41 131 37 33 46 81 18 72 76 86 87 104 9 16 120 2 125 53 34 117 99 45 100 68 110 75 21 20 85 59 84 54 130 25 77 78 28 98 63 108 111 71 74 94 82 26 49 42 31 11 67 91 79 122 30 126 114 128 47 43 24 51 52 50 19 119 35 7 101 93 65 106 14 102 92 62 6 8 124 32 55 12 29 73 48 88 66 57 115 15 70 97 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0269D6A800000004 > <PUBCHEM_MMFF94_ENERGY> 16.0693 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 12467345 10 18118390762283873386 13615921 28 14791692777135741386 14251757 17 17775286097066947298 20397935 3 16405892433608500978 21795232 40 15623665098950307592 23419403 2 16845287315000821262 35225 105 16085077274332298286 3524813 1 17703228532656252686 469060 322 17630355019992686864 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 5.52 4.46 3.87 0.04 0.78 -2.6 -0.37 4.05 1.01 -1.53 -4.37 -1.62 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 870.928 > <PUBCHEM_SHAPE_VOLUME> 278.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004673 (11,12-Epoxyeicosatrienoic acid)
