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Showing structure for CDB000477 (Cannabistilbene I)
146349 -OEChem-12282220143D 47 48 0 0 0 0 0 0 0999 V2000 4.2423 0.8231 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 1.2394 2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -0.2866 -1.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -3.0826 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -3.1546 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -2.0471 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 0.2025 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -1.8695 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -0.7515 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 1.5986 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -2.3744 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -0.1105 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -1.4061 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -0.9047 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.6771 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 2.4867 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.2830 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 -0.4893 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 0.4907 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 3.1109 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 3.9890 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 2.9684 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 0.9618 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -2.9003 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -4.0682 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -3.4229 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -3.9736 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.4936 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 2.0559 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.5432 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -3.3795 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -1.6747 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -1.1222 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -2.4374 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 2.6399 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 1.4194 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 0.4151 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 4.0442 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 5.0064 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 3.6048 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 2.0154 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 3.0115 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 3.7873 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 0.5868 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.8433 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.1044 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 1.8332 3.5898 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 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 146349 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 157 240 234 242 271 160 273 295 109 124 236 110 144 335 276 138 22 279 173 47 128 278 88 334 9 41 188 73 255 76 215 175 24 323 225 140 101 317 262 244 72 52 311 79 256 303 111 3 321 288 129 338 179 168 253 194 18 105 226 147 164 217 2 16 265 296 93 49 120 15 320 150 143 42 309 36 184 33 268 94 281 196 8 267 297 119 96 333 77 125 176 208 84 266 57 107 228 74 192 193 7 307 153 177 118 212 82 148 204 123 141 216 146 203 139 248 30 67 329 112 169 121 284 103 254 5 127 291 53 325 12 246 257 319 186 126 306 315 219 241 263 247 251 65 130 99 69 289 25 224 37 337 326 151 163 149 195 286 11 4 308 58 83 302 70 17 106 339 13 269 264 132 75 78 32 222 131 322 91 300 318 29 200 60 39 245 205 86 280 258 202 98 209 136 66 71 134 59 187 95 63 252 152 44 100 199 6 293 324 190 230 61 55 170 28 48 114 56 54 20 38 162 43 81 35 274 172 34 64 231 218 23 40 189 229 51 206 237 145 46 332 115 97 223 104 21 50 85 167 156 45 182 301 305 159 298 26 183 158 270 198 31 243 142 165 310 122 272 207 197 233 275 62 330 102 87 336 19 10 178 174 27 314 201 113 250 287 235 312 313 294 90 304 328 154 232 135 249 155 290 92 220 331 80 14 191 259 239 261 283 89 180 292 227 68 299 285 133 316 282 171 221 185 213 181 161 210 166 137 116 277 327 238 260 211 117 214 108 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.53 10 0.28 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.29 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.28 21 0.14 22 0.14 23 0.28 28 0.15 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 0.14 44 0.45 5 0.14 6 -0.14 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 acceptor 1 3 donor 3 20 21 22 hydrophobe 6 6 7 9 11 12 13 rings 6 8 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 26 > <PUBCHEM_CONFORMER_ID> 00023BAD00000001 > <PUBCHEM_MMFF94_ENERGY> 60.6029 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18119541946446422494 10708813 3 18122065566150642044 11370993 70 17475504453464738341 11578080 2 17914589718780202856 12156800 1 17178501829706548969 12422481 6 17401807058515703881 12539773 59 17846502517401669933 12553582 1 18336846237430924484 13140716 1 18336555975051320498 13965767 371 18125179155415218898 14251757 17 17753870754505905565 192875 21 18341326760151326471 19930381 70 18262516013478075205 20600515 1 18201164359506177352 20715895 44 18194672675742505557 21197605 99 17688891735024582921 22113638 7 18339918345806436623 23419403 2 17485041359430805441 2748010 2 17112712388349904886 81228 2 17970640579701862580 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 5.55 4.45 1.78 0.29 2.3 0.99 -1.41 -0.46 0.12 -1.08 -0.85 0.89 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 958.521 > <PUBCHEM_SHAPE_VOLUME> 257.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000477 (Cannabistilbene I)
