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Showing structure for BMDB0064077 (Threonylhistidine)
9943049 -OEChem-12282219113D 34 34 0 1 0 0 0 0 0999 V2000 -3.1414 -0.0795 1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.3471 -1.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -2.5214 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -3.4596 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -0.0974 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 2.6581 -0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 1.2820 0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 1.2668 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.0917 -0.1848 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1627 1.5484 0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8152 -1.1313 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.9112 0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2766 0.5497 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -0.0040 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 0.2835 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -2.4690 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 -0.0185 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 2.0254 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -0.8491 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 1.9423 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -2.0774 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -1.0934 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 1.6804 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 0.0683 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 -0.1395 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 1.0089 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -0.5508 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 3.3240 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 2.3241 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 1.6396 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -0.8663 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -0.4365 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 3.1058 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -3.4259 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 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 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> 9943049 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 143 177 203 219 233 227 221 115 59 11 195 212 76 137 182 165 100 124 217 216 151 199 19 172 6 213 85 108 95 190 72 74 188 224 157 189 130 192 214 35 110 178 114 184 51 67 194 228 176 139 234 206 215 128 62 77 138 31 239 142 79 150 223 122 169 102 14 43 117 153 48 218 168 225 91 185 42 103 207 236 179 148 71 104 191 232 24 174 113 186 15 235 39 88 111 13 106 26 171 22 140 70 90 60 56 109 20 127 27 238 12 152 89 129 29 187 145 55 30 120 49 112 107 211 80 230 63 141 23 118 94 105 162 64 220 226 81 87 229 28 136 116 146 197 201 9 149 155 98 16 237 58 93 45 82 57 173 200 133 121 61 175 101 159 170 156 44 38 2 154 193 158 4 161 52 46 202 132 99 36 33 47 209 222 50 180 21 8 10 131 96 66 125 196 135 78 97 210 40 204 25 134 7 41 73 183 147 92 205 123 166 17 65 163 69 208 144 231 164 83 198 18 3 75 54 37 126 86 84 32 53 119 34 181 167 5 160 68 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.33 11 0.18 12 0.28 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> 0097B80900000001 > <PUBCHEM_MMFF94_ENERGY> 22.5153 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.958 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18412831269886527174 12173636 292 18341044207195885820 12633257 1 17536304834898003337 13583140 156 17023447699535899144 14026960 21 18334299764052917176 14123255 52 18411415103278895368 14648413 74 17833266415885024881 14787075 74 18201435922035939953 15309172 13 18410295813110164281 1741750 31 18342731966545698946 18186145 218 18201721713196385204 18785283 64 18338808792967751898 204376 136 18411422821213527691 20645477 56 18340485673012280608 21202864 24 18268724980983207723 21250096 35 9079112250400126944 21524375 3 18343297059281917558 23557571 272 17983307211921293348 23559900 14 17905598909599995979 23566358 27 18200592476105917535 25 1 18202284667476376792 2637199 183 18410863135815000948 458136 41 18270695164001780939 474229 33 18410855499310712951 58051976 378 18341888546247718855 6333272 397 18410572872760196233 633830 44 17987810604794264469 7364860 26 18052821342831224447 81228 2 17906437080725780122 8272917 22 18126851495521637457 9882013 296 17676210173255152848 > <PUBCHEM_SHAPE_MULTIPOLES> 327.03 7.57 2.92 1.01 1.86 1.95 0.02 -4.75 -0.65 0.15 0.49 -0.73 -0.03 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.081 > <PUBCHEM_SHAPE_VOLUME> 191 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064077 (Threonylhistidine)
