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Showing structure for BMDB0063841 (Cysteinyl-Threonine)
20574757 -OEChem-09042101383D 28 27 0 1 0 0 0 0 0999 V2000 -3.4848 -1.7441 0.6023 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 0.8262 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -0.3897 -1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -2.1451 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -1.9066 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 0.4227 0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 2.1447 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 0.0081 -0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5319 0.9020 -0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2817 0.7481 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1265 0.1840 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.3616 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -1.4314 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 0.0194 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 0.0294 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 0.5300 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 0.8563 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 0.7130 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 2.8089 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 2.4649 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 2.9507 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 0.0781 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 0.4633 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.3807 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 2.6608 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 2.5830 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -3.0695 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -2.0663 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20574757 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 261 21 172 221 251 27 264 263 246 205 174 156 135 265 79 139 254 157 63 214 148 160 186 151 112 242 179 284 155 232 98 61 24 169 158 102 29 64 121 293 181 129 244 211 103 277 260 235 238 38 57 51 247 196 285 123 166 130 162 283 278 171 141 8 147 212 104 100 67 126 185 191 250 88 119 136 10 170 184 270 127 15 131 153 140 66 288 229 83 287 267 84 145 230 6 12 289 37 167 30 269 233 118 42 204 89 138 94 231 143 175 16 255 124 206 13 262 87 134 60 115 142 237 90 222 137 190 159 78 46 180 236 268 210 80 164 241 99 173 276 201 18 28 91 20 271 183 168 146 122 9 189 280 33 26 239 163 188 4 23 107 258 85 96 44 266 259 55 216 17 76 62 69 219 177 86 209 101 286 41 34 165 110 154 109 194 128 193 47 227 125 97 202 81 7 243 43 290 240 52 225 5 207 72 71 73 218 281 36 279 249 114 40 257 11 224 223 182 92 252 48 282 120 152 208 273 111 161 65 108 199 213 117 187 68 105 77 32 272 56 59 53 176 253 116 14 3 25 274 149 178 82 228 192 2 275 256 106 291 35 195 144 150 74 113 245 248 226 133 292 215 45 200 93 217 234 50 22 95 198 197 31 70 54 39 220 132 58 49 75 19 203 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.41 10 0.33 11 0.57 13 0.66 14 0.23 17 0.37 2 -0.68 24 0.4 25 0.36 26 0.36 27 0.5 28 0.18 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.36 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0139F22500000001 > <PUBCHEM_MMFF94_ENERGY> 19.4183 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.733 > <PUBCHEM_SHAPE_FINGERPRINT> 107287 299 18200885070356785307 10922049 32 18267594687656734244 12382932 28 18264211481667067027 12696612 119 18335414639031866548 12932764 1 17895764967647800549 14648413 74 18270123383516081391 15375462 6 18411706499714345605 15775835 57 17917709157916836016 16945 1 18200026386182606181 170605 34 18411703226738139340 17990270 104 18268996396951215159 19973954 147 18339083679195410277 20559304 39 18412827984089118928 20645477 70 18412542090150080871 20653091 64 18339083666462969706 21524375 3 18193840560030706436 21730867 7 18409169908881961022 230 275 18342168973336961032 23552423 10 18336549330662826621 23559900 14 18410854322304856139 2748010 2 18340482244963545445 3248919 1 18336256886466268525 58051976 378 18337390538567378503 581208 293 18336265742588625571 7364860 26 18201720613642520486 74978 22 18192432974498278037 81228 2 16515960351241449093 > <PUBCHEM_SHAPE_MULTIPOLES> 258.52 5.84 2.37 1.02 3.3 0.16 -0.02 -0.22 0.89 -0.75 -0.03 -0.29 0.23 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 488.03 > <PUBCHEM_SHAPE_VOLUME> 161.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063841 (Cysteinyl-Threonine)
