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Showing structure for BMDB0010216 (5,15-DiHETE)
5283158 -OEChem-09032123463D 56 55 0 1 0 0 0 0 0999 V2000 2.3987 2.5105 2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -2.7304 1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 3.5730 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 2.4229 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 2.7859 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 3.2055 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 2.1366 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 2.0252 1.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7276 1.7392 -2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9451 -1.3440 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -0.0856 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -2.6480 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6024 1.0720 -3.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 0.9677 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 1.1968 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -2.7863 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.3182 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 2.4358 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -2.9004 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -1.3267 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 -3.1490 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -2.6122 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 -3.0305 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -3.1398 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.1109 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 3.6817 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 3.7225 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 3.9466 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 1.2382 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 2.8339 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 1.6007 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 2.6305 -3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.0544 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -1.3178 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -1.3291 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -0.0780 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -0.0949 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -3.4874 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.8115 -4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 1.7402 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 0.1541 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 1.2860 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 1.1919 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.2600 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 -2.7916 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.1831 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -0.5947 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -3.6246 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -2.9003 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -1.0216 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -2.6797 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -4.2015 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -3.3096 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -3.0512 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -3.2703 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 4.3716 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 46 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 18 2 0 0 0 0 5 6 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 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283158 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 104 43 8 120 84 127 118 56 102 80 116 19 131 46 53 64 149 153 121 83 117 87 18 146 152 95 58 105 67 136 2 30 124 144 132 22 91 112 17 20 40 51 55 38 101 73 54 61 81 15 12 77 13 50 109 59 110 139 141 94 130 36 14 49 122 107 33 103 97 27 25 138 52 65 128 111 60 68 66 6 35 106 42 151 39 11 45 99 85 93 63 78 137 129 82 125 41 21 26 76 71 123 92 48 88 154 134 44 135 32 150 126 143 70 57 142 62 74 89 114 90 108 96 100 9 145 72 29 31 140 113 28 86 10 24 4 16 147 98 69 47 148 75 23 34 133 119 115 5 3 79 7 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 12 0.42 14 -0.29 15 0.06 16 -0.29 17 -0.15 18 0.66 19 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.29 23 -0.15 24 -0.29 3 -0.65 4 -0.57 42 0.15 45 0.15 46 0.4 47 0.15 48 0.4 49 0.15 50 0.15 53 0.15 54 0.15 55 0.15 56 0.5 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 4 5 6 7 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509D5600000001 > <PUBCHEM_MMFF94_ENERGY> 21.7684 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.729 > <PUBCHEM_SHAPE_FINGERPRINT> 11513181 2 18202847664527454358 12104220 1 17333068228715167712 12156800 1 16336441928228158950 12539773 59 17466775404807855763 12633257 1 18048024177926055122 12788726 201 15593874058523269598 13122387 1 17692818086034114827 13402501 40 17979635628372583018 17974551 9 18272360932628726913 20567600 299 18130497531518272506 25265897 201 17129593323937039167 35225 105 17845652693281201452 5282274 181 18409730621162696068 5283178 26 18118396242060554925 57091435 65 18120670268329951194 6287921 2 18119530079415392774 9543594 6 18340768247315684360 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 7.52 6.06 2.33 3.22 0.72 -1.83 -0.08 3.81 -0.1 -0.15 -0.78 -1.63 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 895.27 > <PUBCHEM_SHAPE_VOLUME> 286.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010216 (5,15-DiHETE)
