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Showing structure for FDB007788 (cis-[6]-Shogaol)
12315512 -OEChem-12282200143D 44 44 0 0 0 0 0 0 0999 V2000 3.0414 -1.9646 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 3.0518 1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.2157 -0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -1.2027 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -2.3393 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.1247 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 -3.6274 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 1.5967 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 2.1396 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 1.1084 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 1.2228 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -4.7510 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 2.5449 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 2.3444 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -0.2140 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 1.9918 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -0.6650 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 1.5409 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 0.2125 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -2.8990 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -1.5014 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -1.0525 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -2.5114 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -2.0457 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -0.0249 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 0.3842 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 -3.9376 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -3.4511 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 2.3687 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.7791 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 3.0187 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 1.3764 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 1.0915 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 -4.4845 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -5.6621 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -4.9739 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 3.1252 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -0.8985 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 3.0285 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 2.2295 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -1.1469 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -2.9653 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 -2.6157 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -3.8807 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12315512 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 95 149 296 160 236 364 273 62 102 19 8 283 50 319 344 61 345 117 85 325 324 187 84 279 18 201 213 192 130 98 114 189 28 38 214 34 366 168 142 161 82 101 109 16 107 96 55 119 194 226 282 242 222 72 43 167 63 332 342 218 35 178 349 21 22 184 25 264 327 270 93 207 172 298 15 245 315 66 56 53 78 70 347 225 333 87 221 71 237 79 12 267 33 310 193 176 157 322 220 64 235 120 121 133 290 260 147 352 129 31 46 343 108 190 162 329 331 58 175 183 348 238 23 100 9 228 307 83 259 75 305 10 246 339 77 362 251 314 118 14 164 73 287 69 91 125 284 179 359 45 81 244 336 54 150 268 42 49 11 166 44 134 48 317 199 30 110 334 182 337 20 308 51 127 97 211 200 122 230 256 280 90 330 254 135 341 294 203 67 94 24 163 355 257 6 37 233 89 271 289 346 138 41 275 80 365 321 68 198 148 206 248 281 274 356 104 292 209 202 169 36 313 154 316 153 208 326 340 204 171 353 186 131 293 249 177 139 7 323 272 105 262 144 360 47 240 103 265 128 285 180 141 115 185 4 243 99 358 145 126 351 286 60 350 338 232 300 224 301 276 312 40 155 361 252 27 215 152 255 137 309 297 227 197 132 3 88 278 113 151 212 174 277 143 86 263 140 354 210 239 17 106 250 74 258 92 136 188 158 219 306 328 335 59 320 295 302 253 357 156 311 229 146 2 261 76 363 241 13 234 29 111 303 269 26 196 195 266 57 173 112 318 299 170 52 247 65 5 205 39 123 223 216 124 304 191 217 288 32 159 231 181 291 116 165 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 -0.14 11 -0.29 13 0.49 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.57 20 0.28 3 -0.53 33 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.45 6 0.14 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 11 hydrophobe 6 10 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 15 > <PUBCHEM_CONFORMER_ID> 00BBEB7800000001 > <PUBCHEM_MMFF94_ENERGY> 46.149 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 16686496035023527816 10616163 171 18413108372349010951 11186622 123 18335977627666809218 11552529 35 17916587686495620491 12990986 174 18264762349545201355 13034934 17 17769635826860368992 13402501 40 18341895221038541959 13631057 29 18340769346579541700 138480 1 16825022938023446695 13989917 61 16680068349761255475 14251705 54 17906452487074008059 14251757 5 18409732876247697839 14363568 33 17328600921080224395 14617045 38 18410301306652871695 14863182 85 16533416597450097533 14916288 52 18339079406003397327 15352361 1 18122623027251962015 167882 2 17255675297510898445 17859628 97 17906734700784911843 20775530 9 18195244657849068307 221490 88 18341613767394392120 23559900 14 18341039796344263256 5309563 4 17834112331401625255 56633871 153 18050862301712736891 6433294 58 18339079276901476110 9709674 26 18413106156156435652 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 9.45 5.25 0.91 4.52 5.4 -0.03 2.54 1.57 -5.5 -0.98 -0.32 -0.21 0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 786.834 > <PUBCHEM_SHAPE_VOLUME> 233 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007788 (cis-[6]-Shogaol)
