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Showing structure for BMDB0063917 (Histidylasparagine)
9900076 -OEChem-12282218223D 34 34 0 1 0 0 0 0 0999 V2000 0.3339 0.4910 1.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -3.0056 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -2.4817 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 1.2836 0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 0.2018 -0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 3.0970 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 0.2665 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -1.3273 -0.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 0.8391 -1.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 1.8171 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2551 1.9200 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -0.8215 0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0320 0.7811 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 -0.7981 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 0.6279 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -2.1618 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.3356 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 0.5403 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.9337 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 1.5609 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 2.7069 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 2.2072 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -0.6356 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 0.4546 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -1.5610 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 -1.0506 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 3.3488 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 3.0163 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 0.7699 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.3974 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -1.4644 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 1.7109 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 0.2078 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 -3.8776 0.9750 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 34 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9900076 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 188 154 126 157 50 320 290 211 167 348 132 385 308 332 13 246 158 116 100 245 109 121 295 80 186 324 26 193 376 177 302 384 344 390 250 243 378 267 205 359 304 375 65 187 201 105 54 284 209 131 56 189 292 255 76 78 160 309 336 149 225 272 321 263 42 150 35 86 142 17 165 202 106 89 119 349 222 208 197 9 303 381 45 224 258 163 128 25 69 60 195 217 363 354 123 139 305 198 338 63 323 58 353 49 20 59 52 37 242 23 345 85 329 367 269 161 178 256 93 92 172 122 251 342 83 281 351 162 283 135 101 46 268 317 57 230 248 53 99 287 226 94 233 315 190 330 220 312 380 247 90 200 229 254 257 144 143 10 368 316 15 289 306 334 228 184 207 388 275 95 215 244 296 236 81 28 262 221 134 115 79 34 286 171 138 91 276 369 291 362 156 365 108 114 386 235 96 16 64 357 299 366 125 326 173 155 51 261 223 166 328 133 110 234 146 170 8 203 279 194 168 129 265 68 192 232 364 74 294 318 240 373 206 87 179 31 259 38 314 214 335 36 288 377 112 19 140 301 21 346 61 264 216 136 360 32 117 266 341 325 277 130 183 103 278 66 176 111 340 40 97 73 358 2 227 141 6 300 153 11 210 238 77 339 350 199 307 185 147 113 84 55 29 159 180 191 148 274 241 389 313 41 12 175 145 124 24 371 204 213 282 372 70 271 310 356 297 383 280 337 27 169 331 379 151 249 347 98 319 239 118 164 270 181 88 311 67 120 219 352 355 298 22 252 260 218 196 237 102 293 18 7 231 182 47 71 82 273 361 370 43 33 5 253 174 382 4 48 127 39 285 62 343 152 104 44 137 72 327 387 374 14 333 107 75 3 212 30 322 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.33 11 0.18 12 0.36 13 0.57 14 0.06 15 -0.33 16 0.66 17 0.08 18 0.57 19 0.04 2 -0.65 24 0.37 27 0.36 28 0.36 29 0.27 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.37 34 0.5 4 -0.57 5 -0.73 6 -0.99 7 0.03 8 -0.57 9 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 3 2 3 16 anion 3 7 8 19 cation 5 7 8 15 17 19 rings > <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> 8 > <PUBCHEM_CONFORMER_ID> 0097102C00000001 > <PUBCHEM_MMFF94_ENERGY> 26.4673 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.956 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18060414725163074391 10366900 7 17060342937814181368 10922523 26 18265616670005759681 116883 192 18411703149671880028 12500047 106 18198620119558994040 12553582 1 18267888158477108988 12592029 89 18260835856373493443 12670545 2 18261669286129285938 12788726 201 18270686359677650248 14115302 16 18186528704547244302 14178342 30 17908691075473345560 14251751 93 18339071602116451061 15099037 51 18335417958941138853 15375358 24 18131631214269721994 15442244 35 18339363075233778881 16752209 62 18262514771731866552 17834072 14 17489871535501902608 17834072 8 18408322163994921957 20645477 70 18343304794670686964 21285901 2 18340487755390937836 21521239 73 18129644384285094247 23402539 116 18342448214698420124 23558518 356 17755298208087104379 23559900 14 18201716301796471232 3084891 72 18409727322828233595 3084891 8 18193272979801580637 34934 24 18337386145338190960 57005193 9 18272084998539473614 59755656 215 18264203622298882653 6138700 20 18267022760895194814 74978 22 18263926716497344673 81228 2 18198643046316180672 9709674 26 18268712894781517846 9882013 296 12319740267139883264 9981440 41 16979523537262367617 > <PUBCHEM_SHAPE_MULTIPOLES> 342.63 8.24 2.77 1.02 0.59 0.42 0.08 0.08 -0.99 0.46 0.07 0.05 0.15 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.688 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063917 (Histidylasparagine)
