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Showing structure for BMDB0010209 (15-HEPE)
53480357 -OEChem-09032123453D 53 52 0 1 0 0 0 0 0999 V2000 -2.0769 -0.2127 1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 2.0756 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 2.1411 -2.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.2080 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 2.2492 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 2.1182 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -0.9032 0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1555 -2.1446 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 2.3779 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -0.0994 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 1.3306 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.2957 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -1.7847 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -0.8795 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6781 0.0706 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 -0.9404 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 2.1239 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -2.4674 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -2.0000 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -1.9929 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -1.8488 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.6415 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 1.5157 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 1.3572 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 3.1102 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 3.1160 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 1.3723 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 1.1912 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 2.9727 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 -0.2086 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -2.8439 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -2.6720 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 3.3818 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -0.4719 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -0.1824 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 1.5339 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 -1.9732 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -1.3316 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 -1.2266 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6614 -0.1582 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.0693 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 -0.7079 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -2.2969 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -3.5557 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -2.5592 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -2.4592 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -1.5909 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -1.2002 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 0.5687 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 1.6834 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 2.1871 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 1.7969 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 2.0616 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 17 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 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 23 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480357 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 43 11 63 111 51 94 29 60 100 109 154 141 167 34 70 107 90 74 55 22 72 39 184 38 84 16 163 80 142 152 65 146 4 19 112 2 68 15 169 151 79 126 21 171 166 86 116 3 57 117 73 130 161 61 140 23 28 132 91 105 30 158 10 153 101 92 173 69 164 159 179 121 24 78 87 64 62 134 135 136 170 49 66 144 33 46 124 89 17 178 128 113 52 119 129 122 180 82 44 104 77 139 182 165 26 67 115 156 175 41 103 160 5 37 95 56 35 147 102 36 149 143 110 172 148 106 31 42 108 97 176 99 25 54 53 83 45 98 127 58 32 177 85 50 118 9 14 137 13 96 48 123 162 75 93 120 150 181 145 157 131 155 138 183 8 47 7 133 76 174 168 12 81 6 114 40 20 27 125 59 88 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.68 10 0.28 11 -0.29 12 -0.29 13 -0.29 14 -0.29 15 0.14 16 -0.29 17 0.66 18 0.28 19 -0.29 2 -0.65 20 -0.15 21 -0.29 22 -0.15 3 -0.57 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 0.14 53 0.5 6 0.06 7 0.42 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 2 3 17 anion 4 4 5 6 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 03300BA500000001 > <PUBCHEM_MMFF94_ENERGY> 19.6648 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 12422481 6 18410287025786528561 12633257 1 18343010117202456906 13075007 39 18116448105288479971 13402501 40 18338514140566484358 14251764 38 18130512929366594465 14840074 17 17754729765446063628 15420108 30 17844525711464775486 1813 80 17095797810542469949 20429552 37 18341894078265731873 20567600 347 9439407887259240998 23419403 2 18339356375142644565 3052486 1 17313381163269710533 5283268 108 18334298673458037670 69474 34 18342176648253725486 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 11.61 3.64 1.93 10.87 0.76 0.79 -1.09 -5.77 -2.51 0.8 -0.2 0.82 2.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 871.302 > <PUBCHEM_SHAPE_VOLUME> 276.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010209 (15-HEPE)
