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Showing structure for BMDB0064072 (Threonylcysteine)
88082028 -OEChem-12282219063D 28 27 0 1 0 0 0 0 0999 V2000 -2.9540 -1.7311 1.3755 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 1.8528 0.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -1.1882 -1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 1.8168 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 1.2820 -0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -0.1916 0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -1.6941 0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.5537 0.6366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7954 0.7776 0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5578 -0.2049 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8668 -0.6930 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 1.0143 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -1.5092 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 1.0222 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -0.6102 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 0.8084 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.1280 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 0.1953 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.1114 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.9589 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 0.2140 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -2.3722 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -1.5381 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -2.5582 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -1.6351 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 2.6795 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -2.9132 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 2.6055 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 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 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 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 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88082028 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 230 214 52 68 142 155 190 193 256 259 176 281 240 55 216 264 206 272 73 40 20 223 179 157 239 271 51 251 229 91 140 217 283 234 210 224 199 124 43 131 136 278 200 34 64 119 128 151 47 194 32 288 249 269 268 22 114 195 205 276 196 287 262 41 75 27 31 187 225 164 226 204 137 148 192 227 118 277 115 158 107 242 233 244 198 152 263 35 62 104 177 77 101 84 129 100 11 209 186 184 286 218 15 231 144 208 146 167 86 220 98 125 279 111 143 82 94 261 265 120 270 162 159 163 93 49 180 197 150 74 65 153 173 213 267 161 147 253 156 250 109 26 5 228 116 254 138 160 207 9 243 28 280 203 89 171 44 37 97 3 17 275 126 191 185 72 284 247 113 13 127 90 63 81 237 169 168 38 54 241 273 69 36 285 39 182 112 219 24 166 139 105 170 181 211 257 282 252 183 56 202 189 134 87 6 83 255 274 266 29 25 57 85 145 53 76 60 102 8 221 66 42 30 48 232 96 246 248 141 123 14 106 212 178 45 50 122 117 135 71 88 58 245 92 215 79 12 154 235 132 99 201 222 172 70 236 121 108 260 78 67 103 61 165 4 16 174 188 258 23 18 19 175 59 10 46 110 238 130 149 95 80 21 2 133 33 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.41 10 0.36 11 0.57 13 0.23 14 0.66 18 0.37 2 -0.68 24 0.36 25 0.36 26 0.4 27 0.18 28 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.33 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 14 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0540066C00000001 > <PUBCHEM_MMFF94_ENERGY> 19.7082 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.732 > <PUBCHEM_SHAPE_FINGERPRINT> 12162725 195 18200303317157802997 122479 349 18337670811465124493 124424 183 18266732494104195554 12500047 106 17895468116482669271 12932764 1 18201157757962348606 13380535 21 18336554849500525691 13693222 15 18335988669974661499 13764800 53 18413114952660933929 15775835 57 18408884036059524228 16945 1 18121211236735619178 17844478 74 18268157620071609787 19973954 147 18413385436452350200 21501502 16 18409726253133625910 21524375 3 18049997801846389605 23532345 11 17894346696353258675 25610 137 18044663233004499131 2748010 2 18342453763743360364 3248919 1 17968645107804703682 6049 1 18270981079895430959 74978 22 18261673658105267410 8030462 33 18411130368258197582 81228 2 18114762498592585307 > <PUBCHEM_SHAPE_MULTIPOLES> 258.52 6.09 2.04 1.15 0.57 0.12 -0.03 0.41 0.34 -0.8 0.34 -0.09 -0.12 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 487.174 > <PUBCHEM_SHAPE_VOLUME> 162 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064072 (Threonylcysteine)
