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Showing structure for BMDB0063782 (Arginylserine)
7021454 -OEChem-12242200493D 37 36 0 1 0 0 0 0 0999 V2000 -1.2912 1.1282 1.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.4315 -2.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 -2.0084 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -2.1259 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 0.6452 -0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 3.2617 0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -0.1711 -0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 -0.0119 -0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -1.5607 0.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 1.8483 -0.1997 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3019 1.2668 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.2351 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 1.1704 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 -0.0156 0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7428 -0.8274 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 0.1184 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 -1.4736 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -0.5778 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 1.7703 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 1.4186 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 1.8106 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -0.7808 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.3961 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 0.4256 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -0.6963 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -1.9014 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 0.6634 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 3.6395 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 3.3651 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 1.1710 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 -0.4208 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -0.3280 -2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 -2.9584 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 0.7283 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 -0.3156 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -1.7968 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 -2.0825 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7021454 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 154 35 392 84 344 397 217 45 155 89 370 356 237 70 176 262 248 64 298 295 116 374 141 245 144 366 133 183 320 26 28 13 372 375 95 280 102 193 263 48 27 201 186 250 187 171 198 378 385 343 362 179 342 274 270 203 90 321 51 53 97 243 371 74 206 71 16 328 232 208 61 196 376 352 334 108 50 40 175 365 75 7 393 339 184 282 170 256 221 226 398 52 271 264 145 149 57 85 308 360 364 287 76 164 120 357 140 80 278 239 142 38 44 194 24 200 98 297 123 63 117 191 330 281 265 313 68 91 348 275 56 146 66 195 110 312 49 402 100 81 173 166 82 325 131 79 306 36 168 299 160 215 34 182 39 324 163 92 252 349 329 19 291 279 242 153 296 139 30 157 124 31 219 369 77 225 3 389 185 69 322 106 202 41 266 345 72 399 335 302 251 336 236 249 96 367 303 211 354 384 229 214 111 305 284 115 181 113 231 238 12 387 396 267 240 277 192 101 109 314 382 247 346 15 327 6 368 9 386 253 107 159 126 383 395 294 93 269 55 210 323 359 104 377 190 128 125 204 10 143 394 4 227 132 285 94 276 59 307 205 259 212 258 151 127 290 29 8 178 300 135 189 18 381 230 11 272 391 311 289 174 319 23 134 209 152 169 83 73 358 224 288 355 241 32 165 347 86 172 286 37 309 400 197 5 137 234 310 255 177 161 283 273 112 233 22 332 373 268 65 47 99 46 162 254 218 363 54 338 350 60 331 222 380 223 188 340 58 20 216 317 315 33 304 14 257 235 150 114 301 103 158 43 42 25 122 244 138 130 67 148 147 390 316 136 403 401 293 180 220 105 207 333 341 260 119 326 121 88 21 228 167 379 351 62 87 361 2 129 156 261 17 388 292 318 337 213 353 78 246 199 118 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.33 13 0.57 14 0.36 15 0.25 16 0.28 17 0.66 18 0.55 2 -0.68 27 0.37 28 0.36 29 0.36 3 -0.65 32 0.4 33 0.5 34 0.4 35 0.4 36 0.4 37 0.4 4 -0.57 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 3 4 17 anion 4 7 8 9 18 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006B238E00000001 > <PUBCHEM_MMFF94_ENERGY> 30.0717 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.016 > <PUBCHEM_SHAPE_FINGERPRINT> 10803635 8 17749381546992072855 11046707 91 18411983546537446064 12553582 1 18409162195205048313 12596602 18 14045733833714479270 12788726 201 18125148343309963105 12892183 10 13254804537666414476 14251764 30 16807878678535040715 15880784 105 16702293594204096750 18222031 100 18059851766756692892 200 152 18333732386315254860 20671657 53 18339085985550611237 20871999 31 18335691694614142333 221490 88 18117847813539001016 23198884 109 15068342302133076746 23402539 116 18273209772716212639 23557571 272 17987246534382114068 23559900 14 18335978761770102024 339767 52 18334848408029516258 4921388 177 15864080909327749331 5283173 99 18040988501920475348 > <PUBCHEM_SHAPE_MULTIPOLES> 322.05 11.45 2.3 1.17 14.35 1 -0.09 -6.22 -2.79 -0.99 0.52 -1.19 -0.14 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.425 > <PUBCHEM_SHAPE_VOLUME> 192.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063782 (Arginylserine)
