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Showing structure for FDB023402 (11(R)-HETE)
3246887 -OEChem-10181907063D 55 54 0 1 0 0 0 0 0999 V2000 -5.0457 2.9007 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -2.6801 0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -1.3632 1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 2.2160 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 2.1528 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 2.1252 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 2.2240 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 2.1336 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 2.1706 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -1.8352 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 1.7630 0.1634 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6452 -3.0364 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 0.4770 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -1.9047 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 2.0282 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -2.9069 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 1.8275 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -2.9541 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -0.7369 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 1.9686 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -2.9579 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -1.6921 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 -1.9197 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 1.3962 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 3.1507 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 1.2233 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 2.9806 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 2.9631 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 1.2068 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 1.4030 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 3.1536 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 3.0542 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 2.0687 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 1.2836 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 2.2491 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -1.7815 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -0.9110 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 1.8299 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -3.1163 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -3.9594 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 0.4711 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 0.4591 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -2.8099 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 -1.0412 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 1.9433 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -2.9393 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -3.8002 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -2.9077 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 1.7614 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 -0.8284 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 2.0417 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -3.0216 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -1.6015 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 2.8288 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.7188 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 54 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 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 2 3 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 3 0 0 0 17 49 1 0 0 0 0 18 21 2 3 0 0 0 18 48 1 0 0 0 0 19 22 2 3 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3246887 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 76 86 62 88 198 56 58 24 6 108 10 155 16 72 165 2 123 136 95 203 185 4 215 71 25 212 115 40 148 106 132 77 98 52 146 17 100 181 45 197 59 89 69 166 164 113 101 15 211 206 118 3 109 70 61 53 210 213 125 104 51 102 18 60 207 13 188 129 90 147 105 74 161 191 27 36 54 32 55 57 122 135 67 173 131 110 200 91 160 138 139 107 7 170 204 46 44 29 209 48 84 179 201 145 117 171 195 151 158 172 63 19 137 73 39 189 192 114 96 127 163 80 120 23 143 178 126 81 150 162 130 92 144 28 142 94 111 190 79 124 196 26 82 149 33 169 66 14 43 85 208 47 37 182 141 205 9 202 93 214 121 187 159 133 20 75 177 22 68 41 119 103 42 134 183 128 78 156 216 5 152 99 168 199 184 112 34 180 49 87 176 38 193 8 65 64 157 186 11 35 153 194 50 140 30 175 83 97 31 154 12 167 116 174 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 11 0.42 12 0.14 13 0.14 14 0.06 15 -0.15 16 0.28 17 -0.29 18 -0.29 19 -0.29 2 -0.65 20 -0.15 21 -0.29 22 -0.29 23 0.66 3 -0.57 35 0.15 45 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 7 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 10 12 14 18 hydrophobe 5 4 5 6 7 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 4 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00318B2700000001 > <PUBCHEM_MMFF94_ENERGY> 7.5625 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10939801 23 17759805141037085336 11513181 2 18131355236387681239 11756154 5 17543613246619749218 12422481 6 18338223951797443442 12633257 1 18265338300601614503 12839892 36 18337670939702525660 13140716 1 18409732816070332327 13402501 40 18123472674672506295 14251764 38 18412544306052408091 21302155 148 18341046406356135712 238918 7 18057615449930806214 3052486 1 18117574035460449868 338550 245 18261960764280034052 7064713 232 18412539950692001328 9543594 6 18409735083971274758 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 11.88 5.31 1.28 2.67 2.04 0.15 -6.06 -5.84 0.13 0.37 0.92 -0.31 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 859.97 > <PUBCHEM_SHAPE_VOLUME> 280.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023402 (11(R)-HETE)
