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Showing structure for BMDB0063767 (Arginylarginine)
151956 -OEChem-12242200383D 49 48 0 1 0 0 0 0 0999 V2000 3.3716 0.2323 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.6865 -2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 -3.7267 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -0.3240 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 1.9571 -0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -1.5558 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 2.1606 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -2.2831 1.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 -1.4244 -0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 3.5020 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 1.7466 -1.8551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 -1.7271 0.2562 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0320 1.9859 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8904 -2.0255 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 2.5116 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -1.6493 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 2.4865 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 0.5517 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -1.9354 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 2.9886 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -2.5061 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -1.7543 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 2.4752 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -2.0329 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 2.6249 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -1.4854 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -3.0954 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 1.9386 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 3.5453 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.5868 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -2.2096 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 1.4651 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 3.1044 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 0.0174 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -3.0035 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -1.3583 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 4.0343 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 2.9427 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 1.5624 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 1.3636 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -2.1916 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -2.5794 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -2.3927 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9866 -1.5713 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -1.0215 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 4.1383 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.6543 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 1.9747 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 0.9540 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 1 0 0 0 0 2 41 1 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 22 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 23 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151956 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 79 98 132 408 189 379 74 72 197 76 160 322 397 484 83 356 358 280 291 448 157 425 19 359 417 169 327 241 396 449 115 284 307 174 32 360 407 231 292 212 344 199 110 217 384 28 466 282 362 229 107 249 313 443 111 318 383 283 255 173 146 216 151 125 464 402 473 237 395 470 245 118 387 135 114 463 347 336 287 205 61 101 430 106 260 452 298 50 11 236 442 415 380 145 333 55 133 201 427 230 285 303 58 147 326 331 14 486 171 374 239 296 68 330 459 272 440 370 266 21 368 321 434 465 73 17 401 477 377 444 435 471 460 346 191 342 65 290 353 263 78 385 94 27 92 188 203 483 222 8 168 48 54 264 156 253 148 5 223 97 366 137 178 194 85 478 186 294 60 421 454 439 311 69 91 243 365 376 314 457 233 309 341 267 150 472 364 289 12 209 228 15 423 142 475 301 227 251 278 47 49 24 297 225 372 418 308 20 371 204 389 312 109 295 340 44 345 190 469 381 77 172 386 349 70 80 369 354 286 136 33 257 180 200 198 373 422 426 378 446 37 179 337 462 399 134 394 207 39 361 103 355 412 481 221 119 196 271 82 202 30 445 232 485 95 453 96 468 238 405 451 164 334 279 410 177 310 4 13 320 210 143 403 306 89 193 35 363 87 235 93 343 432 182 261 161 262 367 305 281 117 141 252 429 124 130 338 25 242 51 99 234 23 317 391 299 100 41 476 129 127 176 406 450 218 247 158 416 105 153 59 219 220 357 461 140 332 6 131 388 149 474 382 154 424 436 323 113 316 248 162 467 265 102 352 339 42 66 214 181 270 319 348 167 300 123 351 479 258 36 350 414 122 250 116 56 447 139 71 276 390 256 324 108 62 325 22 419 84 187 393 428 277 64 315 165 224 31 441 302 52 413 240 335 75 90 273 155 458 215 411 112 288 433 211 269 185 213 57 328 420 34 329 431 138 246 121 86 208 455 206 45 192 392 166 183 438 170 16 88 480 43 304 144 398 195 53 274 175 159 375 293 120 10 456 275 400 104 437 67 163 29 244 81 128 40 46 268 26 9 184 38 259 226 152 63 254 2 482 126 409 18 7 3 404 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 10 -0.85 11 -0.85 12 0.36 13 0.33 18 0.57 19 0.25 2 -0.65 20 0.25 21 0.66 22 0.55 23 0.55 3 -0.57 34 0.37 39 0.36 4 -0.73 40 0.36 41 0.5 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.99 6 -0.7 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 8 donor 1 9 donor 3 2 3 21 anion 4 6 8 9 22 cation 4 7 10 11 23 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0002519400000001 > <PUBCHEM_MMFF94_ENERGY> 44.6603 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.148 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18336263565077409168 10759866 29 17822564027736206584 108634 29 18266165150393858367 1100329 8 18048591517462257089 12596599 1 17197964212057552709 13402501 40 18263922318630045281 14114211 80 17690308292019862437 14251757 17 18339356345373044897 14363568 33 17322688821647156433 20775438 99 17981573050066399447 21285901 2 18188764072016501973 21304304 249 17615098029004715258 22182313 1 18272367534388943570 23566358 2 18411702062617437996 238 59 18052785273759118133 2818148 4 17982205298773640034 3014063 31 18337383950573148353 3052486 1 18188770540306023010 3060560 45 17985275324607452142 445580 102 18338789121784791223 5939293 188 17979071914099528136 9709674 26 18268980999646381453 > <PUBCHEM_SHAPE_MULTIPOLES> 415.87 7.81 5.13 1.48 6.35 1.22 0.18 -1.89 0.07 0.89 0.81 -0.36 -0.31 2.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 806.852 > <PUBCHEM_SHAPE_VOLUME> 247 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063767 (Arginylarginine)
