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Showing structure for CHEM029961: S-Furanopetasitin
131751917 -OEChem-09042107243D 62 64 0 1 0 0 0 0 0999 V2000 7.1805 -0.8530 0.2928 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 1.3301 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -2.0160 0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 -0.9956 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.6881 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 0.1231 0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 -1.0850 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8773 -2.4717 -0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3285 -1.2245 -1.1225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6079 0.0495 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2235 -3.0328 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -1.8173 0.1752 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4226 -2.4133 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -3.1465 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.6738 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.0292 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -1.1545 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -2.0228 -2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.8912 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 0.2590 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 2.2501 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 2.0478 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -0.9589 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 3.3583 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -1.3501 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 3.9531 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 3.8852 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.4769 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 5.1824 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 0.7038 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -3.2055 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.2230 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -0.1473 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 -4.0286 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -2.4100 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -1.1359 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -3.2808 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -2.4446 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -3.4973 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -3.9196 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.5038 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 0.1648 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.3621 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 -3.0321 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -2.1153 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.5170 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 0.5482 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 2.6041 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 2.9522 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 2.2772 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -2.3458 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 3.3711 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 3.9582 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 4.9885 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 3.3503 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 0.5115 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 5.0052 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 5.8664 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 5.6824 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 1.5307 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 0.9107 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0007 0.6349 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 30 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 6 23 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 15 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751917 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 126 356 90 145 334 130 248 68 387 293 349 318 93 32 125 263 159 80 121 351 367 238 278 42 155 150 237 54 168 78 48 147 216 384 174 94 114 222 300 282 239 161 321 176 352 158 246 250 70 149 173 202 200 365 291 71 336 172 191 270 383 194 169 110 98 143 373 141 243 312 100 47 123 204 189 341 137 89 8 386 84 309 232 390 343 333 152 342 119 134 281 385 122 74 296 266 183 357 279 206 210 115 184 323 378 79 144 178 170 58 258 112 19 164 132 181 91 37 34 56 289 252 86 117 192 25 9 108 217 224 287 46 381 63 225 186 253 355 107 240 286 87 305 156 320 272 127 374 142 262 265 259 233 2 335 366 221 304 140 82 22 235 180 10 331 362 185 267 382 35 316 73 118 325 75 133 27 358 99 241 256 106 3 227 57 101 294 255 354 215 45 280 124 208 23 376 111 268 43 162 226 302 361 66 129 171 223 212 53 244 322 103 245 295 324 28 136 151 187 247 220 6 92 11 166 76 138 49 285 7 97 51 370 283 317 332 377 4 207 337 139 182 389 307 346 44 264 308 72 230 372 77 12 242 231 33 197 128 219 36 163 340 148 380 310 392 273 329 167 41 388 249 17 154 313 391 55 347 271 298 211 64 205 201 52 234 274 229 315 260 359 38 26 292 228 254 96 179 135 15 269 120 345 175 116 261 326 61 157 67 371 203 319 251 379 188 330 199 160 277 105 18 350 369 16 297 328 109 344 20 299 311 153 306 131 29 13 21 236 339 83 275 209 113 30 81 314 198 360 195 375 257 284 62 95 5 213 301 190 214 39 69 364 102 353 146 65 88 85 303 40 218 363 177 193 290 368 288 196 338 59 104 24 327 14 50 165 31 348 276 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.33 10 0.46 12 0.28 13 0.18 16 -0.18 17 -0.04 19 -0.18 2 -0.43 20 -0.01 21 0.18 22 0.71 23 0.71 24 -0.12 25 -0.14 26 0.14 27 -0.29 28 -0.05 29 0.14 3 -0.43 30 0.23 4 -0.28 47 0.15 5 -0.57 51 0.15 55 0.15 56 0.15 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 26 hydrophobe 1 29 hydrophobe 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 4 16 17 19 20 rings 6 7 8 10 13 16 17 rings 6 7 8 9 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5FED00000001 > <PUBCHEM_MMFF94_ENERGY> 68.6548 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.828 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18049433743664668827 10165383 225 16558751200437309739 10369192 42 17489868233310258108 10675989 125 16533682030081165860 1100329 8 18337960098808141619 11578080 2 17607234373487944135 12422481 6 18272370863030594920 12553582 1 18336530677799085010 12788726 201 18189920655001110348 13140716 1 18266475380936622059 13383668 362 17983289619249764651 13941206 138 17252884152208609908 14117953 113 18338800013674563861 14223421 5 17906176144441070639 14394314 77 18408887304693322928 14856354 85 18335703862726295446 14955137 171 18262817214897198059 15276724 80 18411695496741421052 16110190 28 18342175600909348832 17980427 23 18202285823017895183 18336668 15 18040152937818559276 20600515 1 18342472416907652813 20642791 178 18339093669542496705 21756936 100 18201431476555644594 21796203 349 17973765516323322336 21927370 108 18336829796217461754 24771293 8 18201444611050679457 25019877 29 17275105046030046550 392239 28 18261398823332704026 4409770 3 18116421540995031109 469060 322 18337122159215271688 57527585 21 16842180962460960929 57676310 188 17901112134025422860 6376802 137 13046239250851362934 > <PUBCHEM_SHAPE_MULTIPOLES> 591.89 11.79 5.23 1.53 25.33 7.24 -0.73 -2.45 5.97 -0.25 -1.5 -0.89 -0.05 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1224.949 > <PUBCHEM_SHAPE_VOLUME> 344.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029961: S-Furanopetasitin
