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Showing structure for BMDB0063797 (Asparaginylhistidine)
9835143 -OEChem-12242200593D 34 34 0 1 0 0 0 0 0999 V2000 -1.2420 -0.2446 1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 2.6053 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 3.5253 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 0.7596 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 0.1598 -0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -1.2826 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -2.7195 -0.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -1.2984 0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -0.4645 0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 1.1453 0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1988 1.1366 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -1.4407 -0.5232 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0353 -0.4584 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.0034 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -1.6007 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.5371 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -0.0078 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -0.3070 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -2.0412 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 0.9201 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 1.0793 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 2.0739 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -1.1099 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.0388 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -2.3517 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -1.9448 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -1.6264 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 0.8297 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -2.6126 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -3.0243 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -3.1202 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 3.5188 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 -1.3564 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 0.3177 0.5061 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 16 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 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 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9835143 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 202 275 77 341 217 316 205 317 95 301 65 120 239 32 304 312 334 333 314 310 128 278 335 100 261 17 257 272 149 221 354 34 254 107 321 303 167 197 324 170 189 75 153 76 131 70 200 306 155 349 245 158 127 295 168 62 112 148 268 274 28 255 165 86 159 266 246 156 201 36 183 88 152 53 318 83 133 174 281 190 164 305 346 289 160 16 342 251 352 215 276 150 343 48 87 345 49 26 179 225 220 41 228 331 280 42 294 233 273 9 99 191 4 232 173 123 256 198 103 140 332 258 325 90 344 93 13 119 282 11 151 52 196 265 286 47 104 147 110 78 298 113 209 216 323 226 59 38 350 277 279 67 50 329 144 264 212 166 218 102 60 129 29 180 284 51 293 157 235 175 283 114 187 195 125 117 19 184 55 244 39 242 259 122 82 339 21 288 64 116 263 139 105 169 353 229 297 238 311 31 96 18 79 30 309 207 337 171 248 3 15 204 101 61 25 340 132 130 348 253 80 240 63 206 106 27 94 162 5 109 300 262 126 73 45 211 199 236 267 81 328 269 210 84 319 108 292 6 124 287 290 66 141 193 224 71 203 91 161 177 231 46 194 142 296 237 219 57 214 98 223 163 222 336 68 227 252 320 186 24 43 143 172 89 241 134 181 208 74 85 37 260 146 111 176 302 56 322 307 326 69 137 182 154 20 315 330 347 72 178 97 270 213 234 313 44 10 135 8 250 121 243 338 249 58 54 308 285 230 33 327 145 23 22 12 247 2 291 7 118 115 192 185 35 14 351 92 188 136 138 299 271 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.36 11 0.18 12 0.33 13 0.57 14 -0.33 15 0.06 16 0.66 17 0.08 18 0.57 19 0.04 2 -0.65 24 0.37 27 0.27 28 0.15 29 0.36 3 -0.57 30 0.36 31 0.15 32 0.5 33 0.37 34 0.37 4 -0.57 5 -0.73 6 0.03 7 -0.99 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 donor 1 7 cation 1 7 donor 1 9 donor 3 2 3 16 anion 3 6 8 19 cation 5 6 8 14 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> 0096128700000001 > <PUBCHEM_MMFF94_ENERGY> 25.4988 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.958 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17917427683399301967 10688039 33 18113339682858588893 11265709 11 18409731746934815692 116883 192 18339647728818325444 12507560 14 18343304768684624703 12553582 1 18412260662307123662 12592029 89 18409175389693488187 12788726 201 18262800657977243448 13004483 165 18337662032499159146 14178342 30 17693360544819879578 15042514 8 18193838128868083912 15442244 35 18340488971146172213 15885798 251 18408886222007681348 16752209 62 18189333472652157488 204376 136 9727631717558962161 20626108 58 18057872722519325303 21250096 35 18410854369496794418 21267235 1 18409457968133583918 21296965 67 18409728456641733328 23402539 116 18272643524802856069 23526113 38 17677053575993637673 23557571 272 18201162049220032004 23559900 14 18199463436424597680 2637199 183 9367351461663219128 314173 41 18339088176194708134 34934 24 18340485685680579814 5104073 3 18269280230408200035 58051976 100 18268152148557932111 7364860 26 18124874822295861408 81228 2 18192447285413860368 > <PUBCHEM_SHAPE_MULTIPOLES> 342.63 8.8 3.01 0.8 1.71 1.93 -0.1 -4.63 -0.87 -0.71 0.08 0.08 0.01 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.555 > <PUBCHEM_SHAPE_VOLUME> 197.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063797 (Asparaginylhistidine)
