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Showing structure for BMDB0063932 (Histidylthreonine)
9878293 -OEChem-12282218263D 34 34 0 1 0 0 0 0 0999 V2000 -3.6914 -0.3781 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 0.7117 1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -2.4520 1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 -2.1136 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 0.6046 -0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 3.2569 -0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -0.1851 0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 -1.7697 -0.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -0.2350 0.4563 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8283 1.8711 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6270 -0.0181 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2988 1.7298 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 1.0134 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.3179 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 1.4211 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -1.6730 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.6394 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 -1.4627 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.0127 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 1.5915 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -0.6831 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 2.3944 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 2.0389 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 0.8465 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 2.1078 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 1.7465 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 1.5159 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 3.5346 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 3.3417 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 0.2759 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.6071 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -0.2559 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -2.1113 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -3.3854 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 16 2 0 0 0 0 5 9 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 28 1 0 0 0 0 6 29 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 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 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 17 2 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 17 31 1 0 0 0 0 18 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9878293 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 230 189 140 237 231 241 128 121 70 134 149 99 60 219 129 146 138 147 120 254 223 95 86 256 87 197 61 141 48 194 142 188 144 56 127 145 150 74 206 126 226 115 199 214 178 187 261 160 196 35 96 94 239 220 259 81 157 234 222 163 169 72 52 131 13 218 19 235 97 133 21 66 200 183 193 170 257 221 185 252 69 211 41 167 64 166 164 118 229 156 176 111 14 93 179 210 114 207 67 242 195 258 155 32 16 250 12 122 77 192 106 136 244 260 79 117 132 124 173 15 227 209 224 104 245 253 113 2 33 177 249 139 105 212 7 151 38 37 137 101 186 71 11 217 143 236 243 190 28 191 39 76 43 208 171 6 263 73 262 63 204 40 116 88 215 25 45 80 153 50 20 205 216 154 152 255 107 24 233 198 85 168 17 148 135 246 84 58 247 123 251 201 83 240 62 130 53 98 59 248 26 172 203 92 158 89 119 5 180 110 54 91 78 44 42 90 22 184 31 9 202 82 165 4 232 46 51 36 125 100 225 161 159 65 108 30 55 103 75 23 182 238 175 10 34 174 162 27 3 47 102 112 49 109 181 68 8 57 228 18 213 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.33 11 0.28 12 0.18 13 0.57 14 -0.33 16 0.66 17 0.08 18 0.04 2 -0.57 24 0.37 28 0.36 29 0.36 3 -0.65 30 0.27 31 0.15 32 0.4 33 0.15 34 0.5 4 -0.57 5 -0.73 6 -0.99 7 0.03 8 -0.57 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 donor 1 6 cation 1 6 donor 1 7 donor 3 3 4 16 anion 3 7 8 18 cation 5 7 8 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0096BB1500000001 > <PUBCHEM_MMFF94_ENERGY> 21.5583 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.957 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17988918955955203335 10922523 26 18335984280449330993 116883 192 18339364046186746252 12553582 1 18339098003153565300 12592029 89 18188498956480681323 12788726 201 18128551370299784504 14115302 16 18040726839695901030 14251751 93 18338230441493534013 14386348 128 11097854120437169822 14648413 74 18192712473637415553 14787075 74 10014994557820264373 15099037 51 18334856078661563925 15375358 24 18343295985708612946 16752209 62 18043801000987269433 17834072 14 18342736308456928528 18186145 218 17240485809795436092 20201158 50 18342459240117007926 20645477 70 18410855498967496950 21069387 34 18201995564611401173 22802520 49 18118123795447822801 23402539 116 18269826541204434012 23559900 14 18202556289898798968 34934 24 18409728486996628768 5161694 15 18113894974684653127 57005193 9 18343013385445520694 7364860 26 18124595537794975112 74978 22 18263081166422931217 81228 2 18197232342738020992 9709674 26 18340488966561048175 9882013 296 12463566274898894432 > <PUBCHEM_SHAPE_MULTIPOLES> 327.03 7.36 2.69 1.07 0.37 0.55 -0.06 -1.91 0.72 -0.11 -0.03 0.21 -0.28 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 666.464 > <PUBCHEM_SHAPE_VOLUME> 190.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063932 (Histidylthreonine)
