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Showing structure for BMDB0011169 (L-beta-aspartyl-L-threonine)
53480674 -OEChem-09042100013D 30 29 0 1 0 0 0 0 0999 V2000 -3.0603 -1.7673 0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.6138 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.6968 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 1.2891 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -0.1532 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 0.5760 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -0.0749 0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.0886 1.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -0.0268 -0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6342 -1.3737 -0.5011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5426 0.5231 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -0.5589 0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3890 0.7575 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -2.4839 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 1.0464 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 0.0246 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.2926 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 -1.2606 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -0.7109 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 1.4797 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.2427 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -1.3912 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -2.7128 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -2.2151 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -3.4099 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -2.6065 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -1.8527 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 -1.4948 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 2.3760 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 0.2157 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480674 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 126 182 15 308 172 303 319 197 329 299 274 194 175 96 92 307 187 246 312 322 164 287 151 113 157 110 101 192 217 39 212 294 295 254 9 298 146 200 109 112 160 263 248 186 61 152 107 106 333 36 105 293 242 244 241 228 313 98 335 5 188 326 97 214 275 30 218 316 100 234 163 309 121 337 34 288 267 232 277 271 286 83 127 165 63 321 190 330 116 280 259 93 29 239 260 147 237 292 279 221 290 141 8 89 136 66 176 341 37 306 119 47 256 19 220 181 236 340 209 35 4 12 302 108 206 90 177 62 201 210 10 166 284 289 148 204 95 52 314 16 229 179 268 231 253 245 46 235 131 199 58 216 158 258 269 156 21 265 184 140 28 11 69 300 68 65 2 251 334 78 76 122 266 272 270 84 124 304 285 60 324 311 133 50 193 173 203 24 139 247 291 225 223 120 88 49 162 318 185 282 80 183 174 42 129 207 3 20 44 171 332 114 250 202 38 315 123 169 180 238 310 132 331 67 32 91 79 219 135 222 153 224 70 33 205 305 85 45 31 138 283 327 13 249 278 178 276 64 328 41 323 53 137 191 189 40 6 144 128 7 317 23 118 297 257 230 57 17 240 117 211 125 161 130 155 320 86 81 264 102 18 262 73 149 195 54 296 143 252 233 301 215 142 339 51 26 94 72 134 154 167 196 150 27 104 71 170 14 145 261 115 336 103 75 59 226 208 87 77 168 198 243 281 325 99 22 159 56 55 82 213 227 74 338 255 43 273 111 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.28 11 0.06 12 0.33 13 0.57 15 0.66 16 0.66 19 0.37 2 -0.57 26 0.4 27 0.36 28 0.36 29 0.5 3 -0.65 30 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 4 15 anion 3 5 6 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 03300CE200000001 > <PUBCHEM_MMFF94_ENERGY> 20.6447 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.019 > <PUBCHEM_SHAPE_FINGERPRINT> 10751810 167 18410863169742196742 12346177 29 18060124453861031583 124424 183 16774080643914865040 12500047 106 18131630062838633148 12916754 54 13254788049281748537 12932764 1 18333730217124752776 13296908 3 17775286075391618074 15375358 24 17489297573574081114 15375462 189 18113903762309144600 15669948 3 18410285913126202758 16752209 62 18340188774697363639 18522851 12 18187652379402804970 19422 9 17967530164306711858 20279233 1 17275095124781815338 20281475 54 18337381669834627738 20645476 183 18186524301963432351 20715346 28 16988555836073279402 20871999 31 18410571816266839511 2306618 200 11743844634007010595 23402539 116 17894908534427004364 23559900 14 17988927739447971774 23598291 2 17968088664890350610 3248919 1 17775278361519838168 53748568 43 18113336396928798402 58051976 100 18261112993301125749 6049 1 17632008766536452480 7364860 26 17912643806626904928 74978 22 18342170089854430241 81228 2 17202490991808049912 > <PUBCHEM_SHAPE_MULTIPOLES> 284.09 7.38 1.93 1.3 4.26 0.8 -0.09 0 0.13 -2.29 0.25 0.62 0.12 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 555.04 > <PUBCHEM_SHAPE_VOLUME> 169.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011169 (L-beta-aspartyl-L-threonine)
