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Showing structure for BMDB0064060 (Seryllysine)
16122513 -OEChem-12242200183D 35 34 0 1 0 0 0 0 0999 V2000 0.3865 3.3647 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -0.0965 -1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 2.5592 1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -0.5489 0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 0.0202 0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 -1.3722 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 -2.8604 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 1.0725 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 1.0993 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4176 -0.1713 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.1397 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 -1.4095 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -1.6451 0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7218 -0.4970 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.3844 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -1.7596 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 1.1505 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 1.9646 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 1.0380 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.2668 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -1.0662 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 -0.0036 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 0.7330 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 -0.3359 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -1.5318 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 -2.2854 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -1.4839 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -2.5774 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -1.9336 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 -2.7671 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -3.0030 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4870 -2.2571 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -1.2857 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 4.2025 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 0.1508 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16122513 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 343 189 57 67 46 265 207 222 187 344 328 129 295 323 174 56 260 13 110 86 92 277 232 183 331 118 340 230 322 181 35 116 20 311 242 337 258 256 240 109 52 345 302 233 315 94 99 317 250 262 194 83 172 133 292 276 299 8 273 124 316 111 199 324 198 112 2 196 326 220 285 202 301 304 346 97 81 51 239 150 210 137 253 154 163 275 125 216 10 42 252 155 44 274 280 55 22 305 159 185 283 7 85 138 104 321 296 127 148 193 314 246 334 6 209 234 168 297 106 267 73 151 132 228 176 255 298 272 270 254 223 293 115 31 281 34 102 200 167 206 318 29 312 33 72 235 310 332 90 113 123 271 261 66 74 294 157 19 40 266 284 259 166 100 243 287 191 36 75 21 325 15 214 156 161 117 4 309 182 47 333 257 236 68 126 201 291 16 329 65 39 313 43 71 247 205 180 11 134 215 335 95 142 45 41 327 139 25 186 23 105 263 203 231 120 177 122 338 226 170 347 308 98 101 143 9 145 144 77 30 61 28 96 178 320 218 278 227 282 208 141 93 60 87 279 38 140 241 3 303 268 219 190 121 50 229 307 171 225 179 319 237 70 130 18 306 264 289 12 26 88 37 195 69 192 152 221 169 48 164 149 244 341 249 58 5 288 136 342 238 188 269 80 213 54 339 89 14 78 300 64 212 290 248 131 108 162 245 84 286 63 336 173 79 211 217 204 32 107 146 224 91 53 330 184 49 160 175 76 62 147 153 165 128 17 82 197 251 27 59 135 103 119 24 114 158 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.65 12 0.27 13 0.33 14 0.57 15 0.66 16 0.28 2 -0.57 24 0.37 3 -0.57 30 0.36 31 0.36 32 0.36 33 0.36 34 0.5 35 0.4 4 -0.68 5 -0.73 6 -0.99 7 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 1 3 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00F6029100000001 > <PUBCHEM_MMFF94_ENERGY> 12.553 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.882 > <PUBCHEM_SHAPE_FINGERPRINT> 11806522 49 18409165515056622666 12553582 1 18338536161291358235 12841375 25 18409164403060909117 13533116 47 18270122456874329555 13955234 65 18122630715338426329 14252887 29 17846787277696429406 14787075 74 18335138709200735610 20369508 70 18411136969992268031 20645477 70 18190454043074512363 20671657 53 18410295813574459213 20871998 22 18201727197558386071 21296965 67 18410572842827475845 221490 88 18190185774821764635 2255824 54 18266466579952130653 23402539 116 18337667508092065342 23526113 38 17822016423478998321 23557571 272 17913206464817572468 23559900 14 18336258050887631073 3421961 26 18410854399819846579 57672749 33 18200867478371500248 7364860 26 18269271425440321497 81228 2 17979091387317958080 > <PUBCHEM_SHAPE_MULTIPOLES> 290.85 8.88 3.17 0.85 10.8 1.91 0.08 -8.23 -0.87 -1.41 -0.11 -0.36 0.27 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.392 > <PUBCHEM_SHAPE_VOLUME> 178 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064060 (Seryllysine)
