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Showing structure for CHEM006980: TRANS-2-OCTEN-1-YL BUTANOATE
5362591 -OEChem-10091916183D 36 35 0 0 0 0 0 0 0999 V2000 -1.9003 0.3429 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 1.2923 0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 0.0184 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -0.1919 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 1.1759 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -1.3693 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 1.3612 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9482 -1.6022 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 1.3101 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -0.9358 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 -0.9870 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 1.5057 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.3661 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 -2.2863 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 0.2170 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -0.9029 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 0.7201 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 -0.3753 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 0.9970 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 2.1051 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 -1.1815 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -2.2801 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.5615 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 -0.7203 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 -2.4476 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8898 -1.8268 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 1.1210 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 -1.7562 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -1.0371 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8850 -0.1426 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 -0.8839 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 1.6853 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 2.3710 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0358 -2.3019 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 -2.3988 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 -3.1492 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362591 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 192 346 137 252 55 161 84 23 16 451 405 238 57 53 288 19 67 339 34 6 139 33 185 138 135 61 314 125 414 25 101 233 60 404 321 265 86 395 31 22 279 28 140 63 177 38 97 276 145 300 425 262 282 68 208 375 73 428 21 271 27 54 441 303 64 154 45 20 76 49 129 398 413 173 373 227 80 40 322 435 158 292 24 368 13 39 14 131 422 424 79 203 180 240 445 243 411 416 44 194 62 110 17 122 342 30 286 29 244 119 99 408 401 406 330 72 5 277 295 312 133 149 66 366 434 202 392 102 230 105 151 114 256 108 367 182 134 201 195 384 93 427 124 65 311 430 152 247 269 127 47 268 123 245 200 197 407 83 120 226 37 270 221 331 251 9 168 281 443 71 26 52 257 187 88 306 3 166 290 229 400 142 171 111 206 136 232 8 121 36 433 376 4 186 214 421 287 172 109 91 216 348 299 94 212 258 218 112 181 130 266 432 128 167 143 56 193 2 144 446 223 165 184 324 449 85 78 15 293 412 162 357 174 98 359 381 317 196 41 448 362 18 170 393 10 75 178 332 69 48 260 396 32 42 275 391 447 386 297 328 163 106 444 387 82 335 278 176 426 341 253 249 51 237 409 74 364 100 436 117 313 340 261 222 383 298 113 327 439 320 58 146 280 259 50 338 217 179 372 213 361 385 363 155 12 283 440 132 160 147 267 371 343 11 273 380 215 183 352 326 190 90 81 403 35 318 246 309 59 336 46 399 141 231 87 70 92 319 255 264 126 77 116 95 224 220 382 234 239 175 150 438 429 209 164 351 379 254 356 370 410 419 225 211 378 329 115 423 389 296 394 347 390 274 228 307 148 103 43 442 89 301 204 369 96 235 188 198 169 415 207 294 285 7 248 354 157 191 353 431 304 344 205 159 308 334 310 250 374 349 291 104 315 242 236 199 153 284 107 418 118 417 350 302 272 402 437 450 219 420 337 358 210 156 360 377 241 325 365 333 189 316 388 305 345 289 323 397 263 355 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 0.06 12 0.42 13 0.66 2 -0.57 23 0.15 27 0.15 5 0.14 7 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 14 hydrophobe 1 2 acceptor 1 8 hydrophobe 5 3 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0051D39F00000001 > <PUBCHEM_MMFF94_ENERGY> 0.1434 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 10015581722793655492 10378564 45 11025787658135677856 117890 112 9583515417672061098 12555020 224 17894911862699949331 12596602 18 17917711301379551226 13288520 33 18409448077103242293 13533116 47 18339642372720053985 13862211 1 18410293626887674342 13955234 65 18053663860896812216 14123256 34 18409735058122765194 14178000 29 18113337531016871484 1420 369 18410855477313318722 14455015 7 18187369869634115217 14576447 43 17967530139312101818 15048467 5 9295292737484747215 15188451 53 17988638623360555031 15501527 16 9295288356797271629 15880784 105 18342740723767984832 17870717 6 16515684477086396443 19784866 240 18259988197417149413 20281389 69 11240007745282675674 20605781 2 9511464428803172048 20645477 70 18040992998624262988 20767249 142 18408040736188991778 212847 35 8935006949607856308 21637258 2 18186794773576536072 22896161 15 18409448090663221428 23402655 69 10809340057310944944 23590187 198 18411139147540615633 270888 7 9511192841126377167 2767999 5 10879988043403975306 2838139 119 8646474216438280146 28498 318 18335135411098485959 2916195 48 10375868584618047389 3014063 24 18342170107308775247 3472631 163 8502659211931658195 351380 3 18408882944990066362 465052 167 18341617048669876166 49783359 22 18342737420568686533 5104073 3 17989210364642988313 5283384 27 12103574044037649795 543368 44 8646774391850348995 559249 180 18410291385589621709 59682541 52 13118269332051336552 77188 2 18410574028128719285 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 17.54 2.1 0.71 7.48 0.52 -0.01 15.73 -0.5 -0.8 0.05 0.02 -0.04 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 506.841 > <PUBCHEM_SHAPE_VOLUME> 175.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006980: TRANS-2-OCTEN-1-YL BUTANOATE
