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Showing structure for CHEM043303: 5-cyclohexyl-2-methylpentan-1-ol
44192644 -OEChem-10101915003D 37 37 0 1 0 0 0 0 0999 V2000 -5.6490 -0.5666 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 0.2999 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 1.3184 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -1.0763 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 0.7880 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 0.8284 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -1.5623 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -0.5436 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 0.0530 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 0.5208 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -0.2361 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5233 0.1986 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 -0.0223 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 0.2065 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 1.5094 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 2.2762 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -1.8225 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 -1.0295 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 1.8605 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 0.6707 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 1.5497 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 0.7769 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 -1.7527 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -2.5153 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -0.8932 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -0.4610 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 0.2337 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -1.0274 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.5968 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 0.3867 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -1.3129 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 1.2584 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 0.0381 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 1.0425 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -0.4273 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -0.5295 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4093 -0.2576 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 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 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 13 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> 44192644 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 372 350 3 331 374 304 346 76 343 64 243 12 152 373 79 192 40 108 345 69 271 305 71 160 241 95 355 155 86 368 117 347 367 61 183 94 301 358 274 4 329 352 87 366 362 253 216 115 242 353 315 45 344 17 213 67 263 10 302 25 382 104 2 208 289 6 258 290 335 179 7 245 41 309 15 276 286 103 322 375 235 26 370 147 334 125 102 311 312 113 338 170 129 357 307 224 42 220 96 380 246 265 46 23 128 35 261 146 33 132 349 262 140 107 377 167 272 182 293 284 109 225 195 185 51 30 184 222 92 169 266 330 187 138 376 88 175 337 206 13 354 270 58 231 130 277 141 244 378 219 154 298 20 8 93 226 165 204 31 157 198 135 44 371 351 383 319 28 211 18 348 186 264 190 256 239 212 122 328 99 27 356 201 194 116 323 217 249 207 291 114 124 215 381 379 229 288 14 269 285 180 73 126 200 65 161 294 70 136 85 364 83 47 365 68 247 123 360 137 260 320 300 168 127 105 299 84 318 112 287 134 210 21 54 363 118 267 227 202 384 326 151 255 214 53 280 77 148 159 156 306 5 49 133 75 292 78 82 39 11 19 205 193 385 172 24 16 325 153 236 257 268 57 339 369 59 279 295 158 62 333 63 189 60 336 308 143 56 281 259 150 181 176 196 91 188 89 80 254 238 9 250 162 317 251 361 197 230 111 203 282 120 283 38 240 22 303 98 144 55 233 324 90 52 173 171 341 100 310 314 232 119 131 50 145 278 74 228 275 178 321 297 164 29 209 97 48 149 66 166 142 121 252 34 191 234 36 313 218 342 327 174 332 32 37 359 340 106 101 43 199 72 163 110 296 221 273 223 177 139 81 316 248 237 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 12 0.28 37 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 13 hydrophobe 4 5 9 10 11 hydrophobe 6 2 3 4 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 02A2538400000001 > <PUBCHEM_MMFF94_ENERGY> 10.3573 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.377 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 16805325487822516737 11287383 113 17676210199077483377 114248 4 17530685411409319899 11471102 20 18408040715352400244 12236239 1 17917715694714395449 13167823 11 18202001040615776815 13760787 5 18272927232798719613 14123238 8 17458064876123962761 1420 363 17095249133450649513 14251717 144 18410011018582805994 14252887 29 17988650657764102718 15242433 33 18343303677815815383 15477762 27 18409451350158316202 17834072 33 18342739645609633227 17834076 25 18411421721791557656 18186145 218 17821727212891725369 1986462 14 16733262374582698109 200 152 18342455928396393064 20279233 1 17095529491129305640 20281475 54 18130780174868466719 20645477 70 18334296431559417066 22485316 2 18131066039132896677 22646028 1 17917706902895189477 23402539 116 17775280551921530013 23402655 69 18410853235562183348 23557571 272 16950280680969430397 26918003 58 18408605868228386411 300161 21 17774996890769412449 3268164 11 15719381850766142967 33824 294 18261110755976956170 351380 180 10807935955466699811 42 15 18412548695419099345 42788 4 18335140895106935121 449060 50 18187084000594890700 4990 188 17312821554737171538 522135 26 18411983559485547392 5281201 14 17749109963324895892 573450 72 17203605969765674823 77779 3 18409169891876308049 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 11.54 1.21 0.92 7.85 0.12 -0.27 1.61 0.02 -1.41 0.05 0.81 -0.01 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 494.828 > <PUBCHEM_SHAPE_VOLUME> 161.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043303: 5-cyclohexyl-2-methylpentan-1-ol
