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Showing structure for CHEM023126: Oxypinnatanine
14779021 -OEChem-09042102023D 34 34 0 1 0 0 0 0 0999 V2000 3.3196 -1.1788 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -2.6160 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -2.2194 1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 2.3252 1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 1.2893 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 1.9330 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.5307 -0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -0.3437 -1.8317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -0.2815 0.2336 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0951 -1.5517 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8792 -0.2643 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 1.0918 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -0.2195 -0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3162 -1.4849 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -0.3953 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 1.0224 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 2.3158 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 1.1084 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.4725 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.7830 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 0.6090 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 -0.1393 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -0.0328 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -1.0236 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -0.6507 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.6373 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 1.8673 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 2.3553 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 3.2199 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 0.4171 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -0.2651 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -3.4446 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 3.1366 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 2.1512 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14779021 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 380 145 111 102 225 11 398 83 382 86 297 23 373 113 143 48 402 107 116 43 258 210 203 245 96 126 376 61 360 228 295 78 395 138 284 378 175 42 165 108 391 40 183 207 77 55 342 52 340 178 291 51 133 220 50 188 33 271 302 38 177 333 264 159 256 187 13 95 260 147 306 242 363 325 2 397 368 82 69 288 64 164 129 184 257 343 153 68 204 218 21 54 124 110 121 230 390 26 280 127 303 27 346 89 310 5 122 134 170 290 198 49 135 353 367 298 144 119 392 74 345 238 44 22 354 97 270 75 377 94 20 265 93 7 37 60 84 157 282 234 199 275 304 241 176 318 57 103 336 150 106 269 337 136 388 181 300 30 366 142 274 35 324 235 385 189 317 47 292 65 372 307 351 248 259 352 243 213 140 158 371 316 276 59 334 202 400 31 174 194 219 76 244 195 180 233 381 338 112 344 214 341 185 9 161 365 281 350 109 227 12 312 396 294 369 375 296 401 80 79 162 98 356 331 91 154 148 209 66 357 362 205 394 285 10 6 240 101 17 255 251 166 216 81 314 197 16 92 182 104 3 313 167 384 223 173 73 18 88 231 63 335 151 305 250 193 56 299 99 137 359 200 315 125 70 208 393 32 261 266 226 322 332 62 347 222 15 169 272 330 114 328 24 399 152 239 246 383 289 67 206 19 130 358 273 186 221 192 386 160 374 156 45 115 58 41 196 201 339 90 168 323 249 120 364 53 141 308 149 87 287 25 191 171 319 146 349 268 71 229 237 172 100 128 370 236 252 46 132 155 232 320 105 293 139 321 283 301 387 85 212 118 190 278 72 1 8 131 361 348 179 215 355 254 309 34 311 123 379 277 39 28 267 262 217 263 253 326 247 29 117 329 4 163 286 211 279 224 389 36 327 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.56 10 0.34 12 -0.28 13 0.33 14 0.57 15 0.42 16 -0.29 17 0.42 18 0.66 2 -0.68 23 0.37 27 0.15 3 -0.57 30 0.36 31 0.36 32 0.4 33 0.4 34 0.5 4 -0.68 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.72 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 5 6 18 anion 5 1 9 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00E1828D0000000E > <PUBCHEM_MMFF94_ENERGY> 17.5758 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.043 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18113328734934125941 10608611 8 18267588103208066770 11543360 7 17274251876524945375 11615756 256 18191312769423008820 12173636 292 18337386153701720799 12363563 72 12247679383035778399 12596602 18 15140976070677299501 12892183 10 12829487034789248797 13294875 104 18335968814662501834 14123255 52 18260548896649471423 14251732 17 18056460959044138528 14252887 29 8935001490351072980 14848160 33 11671770581406412813 15342168 16 18113902615979956381 17834072 14 10447929434457392003 1798214 55 18260545627952681277 18186145 218 18410573998062778761 20671657 1 18335687313415230019 20671657 53 13183014121007332243 212847 35 18261393312952706532 21524375 3 18335135384527218451 21864079 5 18408877434800389177 221357 26 18272091621299727949 22182937 141 18337962293551961947 23402655 69 18202007620590050964 23557571 272 17903356248976251839 23559900 14 18412270549849132262 25 1 18334299751474100246 251288 83 8934999261542484684 2637199 183 18336837402561617411 4028521 119 18411983559269503549 5281201 14 18059861704714761158 59027123 10 17703789249310965549 6049 1 18123765398136735002 633830 44 18408605850806002182 7399639 24 17624135305794357082 7808743 9 17968667141171737372 81228 2 17536036902032447499 9882013 296 11963394063125960937 > <PUBCHEM_SHAPE_MULTIPOLES> 325.25 8.92 2.54 1.36 3.33 0.06 0 4.46 2.72 0.14 -0.99 -0.16 0.24 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 655.571 > <PUBCHEM_SHAPE_VOLUME> 189.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023126: Oxypinnatanine
