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Showing structure for HMDB0002381 (N-Acetylcystathionine)
152314 -OEChem-03112023573D 33 32 0 1 0 0 0 0 0999 V2000 0.1784 -0.5925 0.8934 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 2.3022 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 0.3249 1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 2.6386 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 -0.5240 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -1.3067 -1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -0.0712 0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 0.4710 -1.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 -1.1919 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -1.7526 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 0.5047 -0.5009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0275 0.1062 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7663 -0.4084 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 1.9175 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.0816 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -0.9313 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 -1.4050 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -1.9729 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -1.0747 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.0169 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -2.6772 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 0.6037 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 0.9404 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -1.4005 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 0.0299 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 0.1494 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 1.3711 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 0.6024 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 -1.8847 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 -2.1260 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -0.5602 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 3.2133 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 0.2101 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152314 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 194 85 413 358 49 320 374 284 230 437 428 282 100 414 90 45 175 119 11 311 18 121 436 384 182 340 99 169 280 163 58 427 232 403 105 65 87 392 204 256 14 120 180 333 131 67 137 125 23 359 303 97 84 400 160 21 345 354 343 8 113 287 253 61 429 161 51 393 235 402 391 315 331 337 291 98 189 312 430 341 233 202 405 184 349 86 274 362 122 276 248 64 35 372 183 185 118 264 262 89 56 406 186 440 386 54 416 13 171 93 409 367 78 310 398 152 324 379 3 395 141 335 88 380 351 92 80 344 424 38 378 246 236 399 165 81 63 401 376 432 197 267 136 111 319 361 149 285 76 4 106 415 142 418 410 348 31 44 350 112 382 434 261 17 222 294 307 298 249 207 42 30 127 396 296 223 278 283 218 155 59 226 199 265 166 363 178 423 20 75 74 326 108 313 116 50 259 281 289 225 388 317 174 114 288 133 153 251 138 57 95 255 438 258 365 68 356 144 381 419 421 102 12 96 336 389 306 231 390 132 387 238 73 164 27 196 411 346 355 385 375 5 173 250 371 193 147 36 383 254 368 9 217 40 272 191 422 181 33 39 214 408 443 366 135 195 260 128 373 227 328 162 263 198 53 369 404 32 167 148 352 72 318 158 211 151 66 29 444 299 266 279 115 332 347 7 117 407 179 52 308 229 360 241 309 220 314 41 209 150 228 239 234 124 426 187 215 237 190 353 60 271 242 325 244 425 25 77 26 277 46 205 15 377 252 176 101 210 433 109 245 323 82 304 212 123 130 177 203 342 290 126 145 71 37 420 134 224 257 201 24 188 295 269 286 104 139 213 208 2 357 439 107 268 334 270 47 48 154 206 192 146 329 1 417 10 34 431 412 316 140 321 157 339 168 327 442 91 156 172 19 170 293 292 243 297 55 143 83 70 322 364 129 159 200 22 397 62 301 94 441 16 394 219 79 273 240 103 330 435 247 305 216 302 275 28 221 110 370 69 300 338 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.46 10 0.23 11 0.36 12 0.33 13 0.23 14 0.66 15 0.66 16 0.57 17 0.06 2 -0.65 26 0.37 27 0.36 28 0.36 3 -0.65 32 0.5 33 0.5 4 -0.57 5 -0.57 6 -0.57 7 -0.73 8 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 2 4 14 anion 3 3 5 15 anion 4 1 9 10 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000252FA00000006 > <PUBCHEM_MMFF94_ENERGY> 23.2004 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.94 > <PUBCHEM_SHAPE_FINGERPRINT> 11715629 250 18060132107624504710 12173636 292 18057043493594735221 124424 183 12829493635985528246 12596602 18 17604693531260832056 128620 24 18408603664752213047 14787075 74 17896891039306284563 17349148 13 17603307046354426778 17834072 14 14345793855115699431 17834072 8 8862947164941642707 17862501 102 17967526853214019698 18186145 218 16845574188899194094 19107657 47 16081088164948114494 192875 21 17894346683499992404 200 152 17676482852270625655 20645477 70 15430029955547856746 20671657 53 17313106392989792965 21069387 34 15140958430913922179 23048698 100 16732986440272119742 23402539 116 18336256899019023534 23557571 272 18342457010738564653 23559900 14 18190736427830195126 312423 11 18262245400009997250 3286 77 18334288773785449236 > <PUBCHEM_SHAPE_MULTIPOLES> 314.39 9.78 2.04 1.32 1.43 1.35 0.03 -3.33 0.81 -1.71 0.06 0.59 0.03 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.89 > <PUBCHEM_SHAPE_VOLUME> 194.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for HMDB0002381 (N-Acetylcystathionine)
