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Showing structure for BMDB0062229 (Cysteinyl-Asparagine)
18218192 -OEChem-09042101373D 28 27 0 1 0 0 0 0 0999 V2000 -4.1733 -0.9568 0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 -0.0750 -1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -2.8271 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -2.6326 1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.8081 -0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 0.0682 0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 2.4765 0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 1.6584 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.6193 -0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3027 1.0627 0.5133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3715 -0.1374 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 0.2849 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 0.8013 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -2.1104 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 1.1987 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.4379 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.8240 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -0.8639 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -0.0536 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 0.3546 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 1.0740 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 1.3903 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 2.6811 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 3.0572 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -0.8434 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 1.1356 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 2.5442 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 -3.7920 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218192 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 213 228 311 125 104 29 209 186 280 75 242 145 195 238 258 72 131 93 155 102 176 251 224 39 259 253 291 129 250 321 109 168 277 101 279 267 223 206 8 160 65 181 229 47 317 151 81 268 184 92 137 299 152 263 177 113 320 222 230 260 226 130 46 304 108 57 164 292 122 287 276 178 127 116 138 106 194 88 202 236 225 187 285 67 77 231 240 79 221 100 215 126 153 61 28 30 200 69 252 5 35 318 183 315 150 306 171 196 297 173 162 262 52 148 188 312 54 36 62 157 135 272 63 96 158 59 105 45 189 23 44 91 269 191 10 205 220 73 119 7 43 134 48 254 273 56 282 201 182 218 232 128 216 316 210 82 163 118 203 197 64 25 243 117 78 33 154 212 307 142 239 289 288 99 217 141 112 94 55 53 132 204 257 115 293 19 207 51 74 290 170 193 296 6 60 313 124 76 4 87 298 80 107 227 20 15 70 256 244 271 41 89 190 255 21 31 9 111 192 198 32 275 172 235 283 38 66 174 68 305 97 266 14 175 214 219 319 85 16 144 264 149 27 237 314 167 17 103 245 300 295 274 156 143 42 140 11 199 265 309 169 270 303 50 166 98 114 233 261 308 294 95 147 286 90 302 24 208 159 120 281 26 13 22 165 139 84 37 179 146 83 180 185 241 12 49 110 278 123 249 58 18 121 3 136 248 234 284 34 2 161 246 71 310 301 86 40 211 247 133 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.41 10 0.33 11 0.06 12 0.57 13 0.23 14 0.66 15 0.57 2 -0.57 20 0.37 23 0.36 24 0.36 25 0.18 26 0.37 27 0.37 28 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.73 7 -0.99 8 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 3 4 14 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0115FCD000000001 > <PUBCHEM_MMFF94_ENERGY> 23.5582 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18340773723225108310 11132069 177 18335702809846546659 12932764 1 17680157274512961801 13380535 76 18335985358354344626 14648413 74 17981046314844460131 14787075 74 18197216073628256755 15375462 6 18341051818157541557 15775835 57 18130785680927181128 170605 34 18412825763543118922 19873495 37 18060138785961014151 20645477 70 18268423547825949655 21499 59 18410567422536582956 21524375 3 18410571825199639288 23402539 116 18198896101388564932 23552423 10 18266459793893097425 23559900 14 18124308316563082675 25610 137 18411139151898977393 305870 269 18337386050627507312 474229 33 18266458891818401835 58051976 378 18409727378805324239 6333272 397 18335422412664079672 7364860 26 18198906911652320246 74978 22 17906170655567376633 81228 2 17616517893516073202 81539 233 18408321073009814733 > <PUBCHEM_SHAPE_MULTIPOLES> 274.12 6.43 2.75 0.92 2.4 1.28 -0.14 -2.64 0.55 -1.11 0.07 -0.04 0.17 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 523.094 > <PUBCHEM_SHAPE_VOLUME> 168.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062229 (Cysteinyl-Asparagine)
