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Showing structure for BMDB0063766 (Arginylalanine)
7020333 -OEChem-12242200383D 36 35 0 1 0 0 0 0 0999 V2000 -1.3817 1.4490 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -1.9786 -1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -2.1941 0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 0.3370 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 3.0341 -0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.3342 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -1.2842 1.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -0.2538 -0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.1712 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 1.5755 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3162 -0.3499 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 1.1218 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -0.7615 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -0.1783 0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5921 0.8041 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 -1.5375 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -0.6207 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 1.6431 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 1.5465 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 1.1711 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -0.7284 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.8299 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -1.8525 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -0.3080 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -0.3289 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 0.1284 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 3.3006 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 3.4386 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 0.4347 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 1.7779 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 0.9635 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -2.8599 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.6266 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -1.4538 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 -0.4681 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 0.2441 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 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 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7020333 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 184 353 243 209 304 151 48 42 108 369 257 234 293 335 176 316 249 330 224 58 370 256 85 64 328 285 96 181 21 221 137 113 279 251 74 287 139 55 163 334 360 153 174 90 82 299 197 22 57 301 216 331 217 63 10 205 47 102 195 327 14 272 336 189 267 186 317 169 264 270 352 88 4 31 253 5 346 177 372 155 325 149 110 235 81 294 357 79 295 278 131 309 364 69 282 152 354 303 242 225 204 213 68 314 220 368 254 275 53 133 342 312 237 307 109 297 359 168 130 66 77 179 162 38 207 185 218 34 117 61 192 345 349 138 286 361 150 273 347 8 219 26 265 326 41 280 156 355 180 157 233 223 211 43 230 15 164 67 167 358 284 125 241 127 93 98 215 263 194 245 70 105 266 158 292 250 341 18 27 311 84 147 65 283 247 35 196 107 310 170 112 202 115 143 121 343 222 37 246 348 6 338 100 365 258 99 371 356 212 124 32 95 344 12 24 175 94 188 296 73 268 182 2 142 193 199 271 101 323 145 315 201 87 367 46 128 366 288 255 104 171 261 36 277 300 200 83 60 44 20 132 173 76 269 337 25 339 49 252 302 306 340 374 30 33 129 228 318 375 97 11 136 9 154 114 362 141 78 50 321 23 350 208 144 289 134 203 319 190 54 320 126 52 122 276 351 106 308 119 291 259 227 238 45 135 172 103 191 231 16 118 198 19 214 161 329 236 178 187 183 111 363 28 17 72 80 248 210 262 56 29 165 274 322 92 290 59 75 140 7 40 239 313 148 86 332 71 324 51 123 120 62 159 116 281 226 89 298 166 13 91 373 305 244 206 39 260 232 229 240 146 333 160 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.33 12 0.57 13 0.25 14 0.36 16 0.66 17 0.55 2 -0.65 26 0.37 27 0.36 28 0.36 3 -0.57 32 0.5 33 0.4 34 0.4 35 0.4 36 0.4 4 -0.73 5 -0.99 6 -0.7 7 -0.85 8 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 2 3 16 anion 4 6 7 8 17 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 006B1F2D00000001 > <PUBCHEM_MMFF94_ENERGY> 28.4929 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.863 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 17821727213108555980 11045977 3 17561357392067458776 11046707 91 18411697681771745465 11056379 131 18266184933319308956 12596602 18 13830124009854024550 12633257 1 15410615934248991611 13740256 8 18336549403545310883 14123255 352 9151175354749311378 14251732 16 18342734157432759040 14251752 14 17531518785604903333 15415430 10 18409730676928711843 17834072 33 18409452501098918244 17834072 8 18335132082319353613 193927 3 18340778134103955615 200 152 17676210143570021024 20374829 77 18335416863661226761 20621476 91 18337653283793169930 20671657 53 18262240027095353573 20871999 31 18040988532211456381 23402539 116 18334011679327220802 23557571 272 17987244330984770028 23559900 14 18272361001374707545 23622692 118 18270958081105021439 26918003 58 18131067117322772929 351380 3 18407758153095310419 5486654 36 18188221995767806379 559249 180 18410571774108593407 58143232 49 18410857672078712141 7495541 125 18201714055860462592 > <PUBCHEM_SHAPE_MULTIPOLES> 307.34 12.14 2.27 0.96 11.81 0.63 0.09 -7.55 0.06 -2.18 -0.35 0.11 0 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 591.828 > <PUBCHEM_SHAPE_VOLUME> 185 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063766 (Arginylalanine)
