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Showing structure for CHEM025950: Campest-7-en-beta-ol
157009941 -OEChem-03242320143D 75 78 0 1 0 0 0 0 0999 V2000 -6.6647 -0.1817 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 0.7780 -0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7115 1.5512 -0.8812 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4923 1.9425 -0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1860 -0.3954 0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3968 -1.3503 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9577 0.7037 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -0.2420 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 2.6310 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -1.1692 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 2.8696 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 -0.5127 -0.8988 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7411 1.5490 0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1712 0.0658 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 -2.1294 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 0.2853 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.9727 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -2.4143 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 0.4178 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -1.2554 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 0.6204 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 2.8043 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 -0.3563 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 0.5561 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -0.4374 -0.2527 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6378 -1.9292 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 -0.1240 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 -2.3414 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 -2.9089 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 2.0756 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 2.5059 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 0.1362 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 0.2713 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.8589 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 2.3234 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 3.5522 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -1.7874 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -1.8514 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 3.9208 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 2.6436 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -1.2051 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 1.0300 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.7673 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -0.4215 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -0.7293 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -2.7176 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 -2.8584 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 1.0339 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.3780 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 1.7643 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -1.9729 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -2.9469 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -3.1728 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.8868 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 1.2216 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.6327 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -1.8934 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 0.9475 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -0.3881 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 3.3251 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 3.5174 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 2.5751 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.5455 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.3395 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 -0.2323 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -2.0554 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 0.9045 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 -0.7795 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 -0.2241 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -2.2506 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -1.7529 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -3.3894 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0235 -3.9205 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 -2.6183 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4868 -2.9553 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009941 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 469 121 11 305 119 425 275 218 76 196 227 15 191 248 431 385 158 302 221 73 30 17 452 95 168 177 303 192 66 307 14 61 403 319 234 365 376 67 167 202 210 122 162 399 44 185 23 297 164 79 254 215 400 237 277 287 101 163 359 416 59 48 349 398 57 345 250 46 206 228 364 321 56 413 137 232 366 40 356 68 49 264 160 96 58 220 331 165 262 97 291 152 106 414 419 229 226 381 77 320 153 209 354 60 459 222 323 120 80 32 108 357 157 256 340 203 63 379 52 274 333 100 12 217 132 88 142 350 383 124 38 19 444 448 335 143 50 159 130 285 64 434 94 293 360 279 298 20 224 127 233 317 289 269 173 249 242 123 45 391 211 384 284 458 309 216 386 299 70 236 374 442 25 315 246 347 174 326 21 295 161 455 446 402 288 145 144 6 183 134 301 462 253 72 175 401 432 156 69 207 43 394 352 169 466 35 219 90 214 199 252 29 418 3 78 92 265 179 338 471 325 324 334 112 300 474 286 178 193 109 170 380 243 213 267 377 41 200 36 180 189 195 1 344 435 171 370 181 244 81 150 239 260 198 290 91 420 261 308 313 417 475 322 51 18 282 406 205 478 39 342 53 251 439 387 369 271 151 135 268 245 412 4 182 283 8 115 408 22 443 337 113 172 86 138 485 392 208 390 371 133 34 339 82 129 480 84 382 75 396 332 103 423 378 83 190 310 117 71 467 372 54 351 481 197 272 259 146 373 166 296 126 118 415 388 483 154 89 114 447 223 273 454 426 125 330 102 353 141 461 316 479 33 440 128 235 231 176 311 155 441 140 212 358 201 241 16 26 395 204 186 257 427 42 437 424 131 410 294 194 188 367 7 484 47 149 98 318 343 225 28 65 104 270 328 422 411 136 230 329 407 397 276 240 85 445 55 110 389 336 404 37 24 93 457 430 9 341 99 31 304 247 355 107 87 409 258 74 306 111 393 473 436 375 5 468 263 433 449 62 470 450 116 362 148 255 477 327 266 139 238 460 464 421 13 438 147 105 314 428 184 476 346 429 10 456 281 486 465 463 312 187 368 348 361 472 278 27 453 280 292 405 451 363 482 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 16 0.14 17 -0.29 19 0.06 20 0.06 23 0.45 3 0.14 5 0.14 50 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 4 9 11 rings 6 2 3 5 7 8 10 rings 6 5 6 7 12 16 17 rings 6 6 12 15 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 095BC81500000002 > <PUBCHEM_MMFF94_ENERGY> 86.8091 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.928 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17342631664166325494 11135609 12 18113908155823272469 11370993 144 18340206422696728089 11456790 92 17988380238782111171 11796584 16 17967522480926509426 12107183 9 18130796667706446497 12166972 35 17385733478337887254 12236239 1 16558749052789696340 12422481 6 17489594424338760180 12633257 1 17917435357893384119 12760667 363 18343016666805497836 13103583 49 17846503668104738888 13631057 29 12468933034747970433 13685833 64 18334296470419331368 13782708 43 18186517726162838851 13941219 33 18343024384635070195 14202776 33 14707199994587957079 14420673 8 18335145293222349571 14739800 52 14762635326614038152 14767858 380 12107788531455351728 14840074 17 17917426506446413750 14866123 147 18126847084347962880 14955137 171 18113906000224800877 15064986 96 18200892707737617779 15131766 46 14331402412746388738 15183329 4 18413102858033177746 15475509 84 17703802404986386656 18608769 82 17749112235589695770 20511986 3 14907903726272548853 20567600 75 18260542338223763742 21150785 3 15068628201522077932 21279426 13 18336251350058505348 21403212 168 18201445757948871833 21682296 61 18410575084937658439 2303208 19 18040434403783185848 23522609 53 18197243500879024140 23559900 14 18261661645572558972 23569943 247 18199742557601669431 25269216 80 15936707989969458067 2748736 6 8646769989329665742 3004659 81 18186795869315377556 34797466 226 16877950489953347188 439807 62 17822291245862928730 46194498 28 17603585253641747644 463206 1 18337951294210061358 5104073 3 17774722098893534145 513202 73 18409452449301257321 563151 40 17241891969725757113 56633871 153 18340490070832009675 59755656 215 17967529064869125643 6086070 43 16845275143048161241 9849439 229 14042975090906677067 999808 66 18260271832356383954 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 16.82 2.99 1.73 16.74 0.22 -0.12 -10.55 3.88 3.04 0.45 -2.38 -0.26 1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1226.723 > <PUBCHEM_SHAPE_VOLUME> 335.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025950: Campest-7-en-beta-ol
