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Showing structure for BMDB0063786 (Arginylvaline)
6992654 -OEChem-12242200523D 42 41 0 1 0 0 0 0 0999 V2000 -0.8788 1.2771 1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -2.1092 -1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -2.4978 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 0.2186 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 2.9922 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 -0.2505 -0.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 -1.2075 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -0.0725 -0.8385 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 0.6183 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -0.3650 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3022 1.5366 -0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7028 1.1565 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 1.0049 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -0.3648 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 0.1436 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 0.9287 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 -1.7456 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -0.7536 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5101 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 1.5687 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -0.5428 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 1.1729 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 1.5875 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 1.5909 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 0.0542 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.7989 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.8069 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 0.9444 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8876 -0.1310 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -0.7151 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 0.0298 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 1.6602 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 1.3524 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -1.8472 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.3395 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 3.3589 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 3.2411 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 -3.0103 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -1.6022 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9891 -1.3504 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5296 -0.2647 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 0.4574 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 38 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6992654 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 133 258 294 47 304 215 286 413 267 44 186 334 122 135 220 264 173 241 108 357 88 407 383 143 282 231 137 113 97 281 148 391 247 298 32 330 105 18 395 126 34 204 270 166 132 404 189 222 55 184 223 259 314 58 373 206 352 349 410 255 30 235 392 355 337 244 111 292 37 211 201 251 115 401 358 36 49 338 117 219 175 3 361 162 158 379 285 276 353 343 174 275 109 141 195 136 315 290 380 86 42 114 99 277 243 311 116 396 140 284 239 370 318 20 178 125 41 19 157 130 95 4 91 89 229 295 306 40 300 128 6 234 35 63 307 296 190 21 168 319 236 80 271 24 17 84 101 348 305 378 226 16 250 332 118 269 339 14 326 139 283 398 280 9 257 323 279 249 399 51 388 183 248 232 360 151 416 177 185 38 210 112 405 194 167 202 345 82 98 145 406 107 291 347 372 272 142 165 75 240 192 409 266 33 92 237 328 321 261 389 60 385 386 308 28 176 11 150 180 359 7 268 374 159 160 76 170 110 412 53 228 377 15 230 320 156 72 327 403 100 181 287 10 121 77 362 238 123 394 65 205 48 50 71 260 262 216 246 209 103 325 221 127 278 79 67 193 415 356 322 317 400 106 8 96 39 73 365 369 161 187 351 397 273 417 78 61 74 179 155 25 213 288 169 104 218 375 12 196 366 134 368 227 102 329 154 245 289 299 69 344 54 376 371 27 182 390 256 310 265 203 263 172 149 207 350 31 224 233 253 274 242 402 197 66 59 164 333 346 5 252 363 393 56 90 26 171 336 384 120 342 146 303 163 408 341 52 153 367 46 225 212 411 83 138 316 254 93 94 129 29 191 62 381 217 297 2 198 147 199 43 131 87 200 188 301 124 324 22 144 152 382 293 364 57 85 119 13 313 335 70 45 312 302 340 414 208 309 354 331 64 387 68 81 23 214 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.36 11 0.33 13 0.57 17 0.66 18 0.25 19 0.55 2 -0.65 25 0.37 3 -0.57 36 0.36 37 0.36 38 0.5 39 0.4 4 -0.73 40 0.4 41 0.4 42 0.4 5 -0.99 6 -0.7 7 -0.85 8 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 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 17 anion 3 9 15 16 hydrophobe 4 6 7 8 19 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 006AB30E00000001 > <PUBCHEM_MMFF94_ENERGY> 33.0515 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.939 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17131824335623792226 10803635 8 18187077330568578855 11045515 52 17894628137123712452 11045977 3 17418086642096793594 11046707 91 18412542119871622426 12553582 1 18261098673621698010 12596602 18 13542453268283613070 12788726 201 18115863001740992272 13740256 8 18335987557414263482 14251731 8 18408602552471377165 14251752 14 17603860053516248732 15537594 2 18333452023561221786 17492 89 18048878786661547411 17834072 33 18334298678085522308 17834072 8 18334851702306219213 18186145 218 15430033305221420837 19489759 90 16630526207106655273 200 152 17749111071801010608 20374829 77 18408037412121603616 20600515 1 18059590078320223121 23035841 295 18412548682856197706 23402539 116 18333447638736988362 23557571 272 17987525819004605604 23559900 14 18200867469834371712 23566358 27 17752218437732321821 23622692 118 18199743829481071487 23622692 88 18342178864973483581 26918003 58 18131068229566250328 2916195 48 10881405361310983142 314173 85 18201720630801621916 339767 52 18412538799783067214 351380 3 18260265248440616138 5104073 3 18200038476847789417 5283173 99 17676762055437023396 54446538 1 9799687091447217626 5486654 36 18261402208157381963 559249 180 18411133637240259495 58051976 100 18334572490930104879 59755656 520 11815607549927965521 7226269 152 17632018538157198625 > <PUBCHEM_SHAPE_MULTIPOLES> 348.5 13.77 2.16 1.07 17.59 0.1 0.08 -5.17 0.4 -1.64 -0.4 -0.51 0.01 -0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 671.566 > <PUBCHEM_SHAPE_VOLUME> 210 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063786 (Arginylvaline)
