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Showing structure for FDB029753 ((2E)-2-dodecen-1-ol)
5352845 -OEChem-10012103363D 37 36 0 0 0 0 0 0 0999 V2000 3.9671 2.8326 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -0.1509 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -1.2260 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -0.5123 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -0.8981 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 0.5634 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -2.0392 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 0.2647 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -1.7708 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 1.3175 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -0.5765 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 0.5034 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 1.6921 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 0.7959 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 0.0162 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.3666 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -2.1801 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -0.6291 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -1.4755 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.0327 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 -0.7240 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 1.5309 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 0.6669 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 -2.2149 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -2.9648 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -0.7080 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 0.1819 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -2.6482 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -1.6597 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 1.0535 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 2.2984 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 1.3995 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -0.6139 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 0.5390 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 1.8642 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 1.5683 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 3.5932 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352845 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 404 212 101 1 387 172 236 315 110 274 8 98 443 292 160 226 9 416 13 415 276 4 420 277 153 84 132 185 262 65 317 330 435 6 22 403 171 406 11 296 348 26 380 45 89 319 414 195 124 350 108 131 430 58 324 158 396 340 394 38 409 279 113 189 282 71 200 247 399 194 411 307 351 401 33 36 366 44 123 62 346 162 27 37 280 135 428 52 258 100 425 102 70 63 173 59 237 265 410 60 423 79 139 234 201 147 87 219 263 117 434 190 199 438 69 7 426 155 446 20 285 214 104 249 12 122 342 34 99 314 343 15 128 202 73 50 227 221 151 241 447 96 246 358 39 412 255 376 140 31 437 362 365 40 215 121 61 144 183 205 287 174 368 360 250 167 417 21 222 197 275 266 391 126 106 120 216 83 322 177 230 5 130 209 442 149 229 392 142 304 239 311 335 444 298 267 30 302 48 51 257 29 393 184 424 90 320 232 67 86 441 148 273 17 80 375 294 18 145 373 3 301 439 259 181 138 85 256 49 316 23 370 152 345 75 272 223 349 288 16 191 166 28 32 418 76 74 308 353 170 268 225 331 436 334 159 400 82 210 178 395 284 344 306 57 384 95 10 354 163 78 238 154 361 341 196 72 107 25 261 119 150 46 118 432 386 156 161 103 66 207 217 42 407 169 325 328 290 208 81 402 364 77 43 248 125 337 137 303 245 427 157 305 286 111 176 192 91 252 97 105 251 68 164 379 240 295 244 47 204 253 347 56 385 109 356 203 228 233 270 93 220 421 359 116 299 114 271 309 94 313 165 179 235 115 260 193 405 431 188 408 297 312 213 143 206 440 310 397 383 269 19 112 321 254 218 369 224 64 24 231 187 291 41 175 419 283 339 53 186 388 54 377 289 390 198 336 332 374 323 35 278 445 211 338 129 243 378 355 242 92 433 318 180 182 300 429 88 413 55 389 382 168 329 381 281 422 352 127 367 293 141 333 357 372 14 363 264 133 136 371 326 146 134 327 398 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 11 -0.29 12 -0.29 13 0.42 33 0.15 34 0.15 37 0.4 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AD8D00000002 > <PUBCHEM_MMFF94_ENERGY> -2.2315 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11287383 113 18335422357404745203 122479 349 18190180273147928466 12617007 42 14548729625681049346 13167372 99 18268993094480002353 13533116 47 17168701912601350091 13955234 65 18115020779971100690 1420 369 8286209357066519120 14251732 16 18336267929407649731 14251764 75 18045227295613842316 14455015 7 11023821803916461967 14528608 73 18342737437917393519 14774955 27 18410008866350354388 15342168 16 18335139847166492350 16079462 125 17531237328314464373 17810953 82 18334298712245255708 17834072 32 18411138082003896654 17834072 33 18343860022531678063 20281389 69 18188209785387046149 20369508 70 10665233652796871070 20621476 21 13325991383906396421 20621476 66 18191305082565938860 20645477 56 18040998427858596551 20767249 142 9367347041498384372 212847 35 18272928306530026642 21354914 76 9007066764122711886 21652331 79 18409446964464165005 23272321 79 18410855482352279487 23402655 69 18201715167281487622 23532345 1 18409451375416807090 270888 7 18265895946693106964 2916195 48 18113335298129184065 351380 3 10881395431156625792 42788 4 18339642236019552595 449060 50 18335701620283400775 449060 62 18411417324030052038 5312510 48 18343021129076844641 5374978 207 17895191056574089986 94968 8 10375880679989608388 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 15.1 2.27 0.67 17.74 1 0 9.61 -0.21 -3.67 0.03 -0.03 -0.03 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 468.666 > <PUBCHEM_SHAPE_VOLUME> 169.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029753 ((2E)-2-dodecen-1-ol)
