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Showing structure for FDB016915 (8-Angeloylegelolide)
131752230 -OEChem-03242305193D 49 51 0 1 0 0 0 0 0999 V2000 -2.0065 1.8669 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.1675 0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 -2.1858 -0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 -1.8682 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 4.1045 -0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -0.0484 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.0125 0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2826 0.6699 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5862 0.1269 1.1913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2616 2.4852 0.6026 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2219 -1.3323 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -2.2420 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1655 -0.5218 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -1.8276 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 2.9483 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 3.2753 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -0.6129 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -3.6981 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 -2.5962 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 0.3459 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 0.0692 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 0.1331 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 0.8922 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -0.5360 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -0.6281 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 0.9489 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 0.5028 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 0.5677 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 2.5997 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -1.8023 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.3256 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 3.2334 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 4.3310 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 2.8952 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -3.9956 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -4.3981 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -3.8405 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -3.6327 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -2.7910 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 0.7837 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 -0.1360 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 1.1536 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 0.3121 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 1.8426 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 1.1436 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -1.0690 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -0.1869 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 -0.1302 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -1.6806 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 15 2 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752230 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 130 353 372 338 64 159 34 316 378 282 222 86 325 302 129 263 22 148 141 362 389 230 246 281 97 221 47 382 112 61 318 299 153 168 339 136 326 293 321 99 330 31 265 76 6 308 63 123 119 196 32 35 95 189 69 23 82 386 181 73 52 383 157 212 124 151 278 216 110 381 116 211 206 337 68 10 106 117 294 149 145 12 277 236 248 195 191 226 25 374 142 56 266 296 15 258 220 103 367 227 171 304 105 274 94 79 174 242 286 48 380 359 240 66 291 207 376 350 120 204 98 132 67 28 50 306 312 269 143 298 331 288 19 175 279 219 133 273 387 169 26 140 37 229 327 284 323 259 158 368 310 2 311 393 371 307 193 58 89 84 275 135 160 352 335 315 144 366 60 351 349 260 285 228 268 155 336 11 138 128 134 59 375 297 44 252 18 126 78 53 167 107 104 272 8 276 177 346 185 355 264 280 210 319 194 173 192 234 238 178 271 180 283 394 122 384 208 55 91 360 85 101 354 154 301 391 172 121 322 392 390 377 30 184 14 102 146 137 4 333 261 231 243 270 114 244 65 183 303 267 108 348 249 72 166 187 131 93 88 198 203 46 364 225 74 188 295 250 334 161 241 257 365 41 186 379 262 147 201 24 224 235 162 345 209 256 163 385 27 87 113 341 165 313 363 305 254 90 357 81 369 111 342 202 247 223 62 36 199 217 253 317 92 176 49 329 251 361 190 39 237 40 289 125 215 200 239 373 292 109 320 77 96 3 205 152 197 287 290 51 388 71 347 170 214 164 309 255 45 20 344 80 356 33 75 218 13 83 343 42 358 232 9 314 43 340 29 182 118 70 57 127 139 115 233 16 179 150 7 100 21 332 54 245 328 17 156 213 324 38 370 300 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.43 10 0.06 12 0.46 13 -0.18 14 -0.18 15 0.66 17 -0.04 19 -0.01 2 -0.43 20 0.18 21 0.71 22 -0.12 23 0.14 24 -0.29 25 0.14 3 -0.68 38 0.15 39 0.4 4 -0.28 46 0.15 5 -0.57 6 -0.57 8 0.46 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 23 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 10 15 rings 5 4 13 14 17 19 rings 7 7 8 9 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 07DA612600000001 > <PUBCHEM_MMFF94_ENERGY> 47.5954 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.803 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18410569553103982401 10756046 5 18052255094385215286 10759866 29 17750504100966482691 11578080 2 12390074836163014962 11680986 33 17689992758073904987 12035759 4 18186522094392193380 12553582 1 18337940256222446017 12788726 201 18409449167988058002 12954195 1 18270407075096843446 13140716 1 18194381489939807745 13149001 5 18122055674577007299 13941206 138 18041002791456179450 14022347 108 18263069080073594578 14251740 79 18337963302932839662 14251757 5 18335147539627447166 14713325 29 18129958762483817958 14790565 3 18409453566309531429 14955137 171 18265350567381938915 15475509 8 18273220794351315381 1601671 61 18412821383462421667 16752209 62 18408599241183525818 16945 1 18335128800268000715 19591789 44 18263913496978300339 20510252 161 18411976962268250352 20600515 1 18194379285983606296 20775438 99 17118296232482853191 20871999 31 18412830170612308692 20905425 154 18270106903906330559 21141583 151 18340766035059536208 21285901 2 18059585697395228358 21330990 113 17559979669770050357 22182313 1 17903898295961523263 22907989 373 18122658095759803764 2334 1 17904459038312336505 23366157 5 17609206853845275987 23402539 116 18411420613774456670 23419403 2 17274243045982839232 23557571 272 18202283563733501148 23559900 14 18340767148041667180 23566358 2 18055353530968566503 2748010 2 17976513312303608321 283562 15 18411420583345604152 3027735 51 18200044945011066478 350125 39 17977660905826525507 352729 6 17476901482114680945 484985 159 15765598576335304436 59755656 215 18199752453242502518 59755656 520 17698741215529839840 81228 2 18342469157185822008 84936 31 16913125094954193216 > <PUBCHEM_SHAPE_MULTIPOLES> 479.27 8.05 4.04 1.52 9.97 1.75 0.24 -2.42 -5.1 -3.38 1.06 0.92 0.38 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1022.61 > <PUBCHEM_SHAPE_VOLUME> 268.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016915 (8-Angeloylegelolide)
