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Showing structure for BMDB0010222 (9-HETE)
5312978 -OEChem-09032123463D 55 54 0 1 0 0 0 0 0999 V2000 -3.2228 3.5479 0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 0.2696 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.3068 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 -2.5786 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.8472 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -2.3124 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -3.0990 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -2.0751 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -3.3270 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -0.8581 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 0.4554 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 1.3520 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 2.4978 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0719 -0.3923 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 1.0375 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 1.2366 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 1.6346 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 -0.5156 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 2.0870 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 1.1458 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 1.6666 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 1.5654 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.1840 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -1.7341 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 -3.4500 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -1.9887 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 -3.7129 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -3.1826 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -1.4825 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -2.2428 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -3.9714 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -2.9350 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -3.5010 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -2.4561 -3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 -4.1985 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -0.8028 3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 1.0819 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 0.3325 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 0.4103 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 1.1930 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 2.9430 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 -0.7231 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -1.0717 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 1.3801 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 1.7151 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 2.2137 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 1.5036 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -1.5394 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 0.1595 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 2.1067 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.8715 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 1.3767 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 1.8353 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 3.8745 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 0.4888 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 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 10 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 17 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 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312978 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 222 201 20 281 140 319 5 212 235 77 178 160 136 88 115 293 135 223 72 352 334 129 30 165 93 350 206 8 113 52 353 2 46 13 59 217 95 218 40 66 78 242 355 21 107 168 302 142 346 324 316 149 87 55 249 25 257 53 90 190 26 200 32 329 225 106 270 182 145 246 81 308 309 65 296 304 23 265 326 139 185 36 231 343 186 146 28 262 317 17 137 188 233 170 10 264 292 125 227 9 121 62 260 118 261 230 3 283 349 177 18 274 37 247 351 128 354 282 85 64 169 300 254 124 73 67 163 311 130 347 236 244 134 179 211 203 325 96 150 226 250 42 205 175 215 255 180 286 147 60 339 166 22 345 31 63 313 327 189 158 172 290 122 220 251 86 253 164 273 151 84 210 99 338 299 102 187 328 74 104 232 127 70 248 258 240 216 196 61 76 194 51 268 41 195 108 49 92 197 80 209 256 301 34 229 131 204 322 167 44 331 284 148 54 298 173 48 79 315 162 156 259 56 207 191 119 332 82 312 297 58 252 243 69 116 126 29 305 15 100 278 117 320 112 57 314 7 323 336 303 276 174 342 307 6 184 39 310 340 45 198 47 272 213 294 279 155 288 239 123 318 199 291 4 344 97 91 171 120 154 68 132 11 71 114 280 153 143 181 101 157 330 141 214 221 50 12 341 110 24 306 237 35 105 348 224 234 228 89 43 275 103 287 295 193 202 266 289 152 38 33 271 19 192 138 277 285 263 83 94 27 333 269 16 176 245 159 161 109 14 111 98 337 321 75 133 241 144 219 238 208 183 267 335 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 -0.29 11 0.28 12 0.14 13 0.42 15 0.14 16 -0.29 17 -0.29 18 0.06 19 -0.29 2 -0.65 20 -0.29 21 -0.15 22 -0.15 23 0.66 3 -0.57 32 0.15 36 0.15 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 6 0.14 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 14 15 18 20 hydrophobe 5 4 5 6 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 005111D200000001 > <PUBCHEM_MMFF94_ENERGY> 14.7698 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17201653142678472185 11427363 43 18045220689473527638 12035759 4 17823115935070084879 12156800 1 17902469901091246517 12422481 6 17760981395055409771 12788726 201 18263094373114804292 13583140 156 16413541947068220886 19777482 4 17904514000618381303 23419403 2 17629461245308004017 27425 322 17559125271842144144 3027735 51 18408605868144782822 35225 105 17982208653164424717 6438718 38 18188226341947791710 6438754 60 17901111037763750443 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 7.76 4.2 3.49 11.46 1.1 -1.13 2.31 2.76 -7 1.32 -1.06 -0.14 -2.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 863.63 > <PUBCHEM_SHAPE_VOLUME> 279 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010222 (9-HETE)
