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Showing structure for BMDB0062252 (Methionyl-Asparagine)
333467 -OEChem-09042101463D 34 33 0 1 0 0 0 0 0999 V2000 3.0200 -0.5069 -1.6876 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 0.9360 2.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -2.5856 1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -2.5376 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 1.5634 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 0.2230 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 3.1891 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 0.7101 -2.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.7750 0.0022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9666 1.3782 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -0.6381 0.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5095 0.9458 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.7228 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -0.0973 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -1.9978 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 0.6306 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -2.2651 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 1.6504 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 2.0106 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 1.5817 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -0.2130 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 0.2347 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.3492 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -1.2072 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.7436 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -0.2907 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 3.3837 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 3.4164 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.7845 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 -2.4001 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -2.7067 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 1.5683 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -0.0751 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -3.4718 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 333467 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 84 188 160 111 39 73 174 127 25 251 293 273 147 276 203 2 56 239 11 285 48 275 32 102 14 136 183 76 243 299 209 235 165 149 255 282 86 33 103 92 9 175 77 280 145 180 18 264 135 177 199 253 206 81 227 115 274 262 67 268 300 178 195 128 5 284 90 223 46 256 99 197 75 260 35 79 200 186 152 65 220 249 281 173 36 15 204 240 78 234 259 254 154 257 31 40 214 192 191 60 6 130 166 132 151 12 117 109 248 141 156 289 27 20 53 198 172 225 16 58 106 167 123 232 181 265 62 263 196 125 217 286 236 83 278 292 120 179 162 49 283 169 213 250 4 294 59 233 89 215 17 52 19 159 224 261 170 242 131 267 74 221 118 228 144 88 68 271 140 230 182 28 207 153 80 142 71 245 164 107 26 13 87 93 82 205 238 241 226 8 185 121 216 212 270 231 157 57 34 150 269 208 211 38 119 98 287 29 158 114 187 50 138 7 272 64 91 95 113 105 63 155 126 37 148 124 163 24 10 30 194 202 229 45 66 237 176 55 97 101 219 184 104 277 72 43 295 210 112 291 143 139 244 171 129 42 108 85 1 61 146 69 51 161 110 297 44 100 189 23 54 137 22 41 247 222 47 266 96 279 298 290 246 218 122 116 133 288 21 252 70 134 258 193 94 190 201 168 296 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.46 11 0.36 12 0.57 13 0.06 14 0.23 15 0.66 16 0.57 17 0.23 2 -0.57 22 0.37 27 0.36 28 0.36 3 -0.65 32 0.37 33 0.37 34 0.5 4 -0.57 5 -0.57 6 -0.73 7 -0.99 8 -0.8 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 17 hydrophobe 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 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0005169B00000003 > <PUBCHEM_MMFF94_ENERGY> 27.643 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.805 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 15410316759463848583 10922523 26 18265055923460271040 12553582 1 18054256287837747078 13083527 12 9726190236915104789 14251745 187 18341039761725405837 14251757 17 18412548703851148619 14648413 74 18193833984093034448 15279308 100 18188482579264037312 15375358 24 18271803553859389224 15852999 172 17914033533679139144 17834072 14 18271806787990881686 18186145 218 18409448055311803901 19049666 15 18339369659508048186 20233049 118 17896021201001817212 20626108 58 15266760188009848893 20645476 183 17240483615183173154 20645477 70 18202004378016135140 21160774 45 16399432309201021622 21524375 3 18114726205881407571 22802520 49 18265901452181355777 23526113 38 18272928332236357840 23557571 272 17536882439205517292 23559900 14 18409732868490953212 238 59 17841697801590423542 25 1 18335700486311502407 2748010 2 18266181827614536816 3060560 45 18116408432680704821 6049 1 18118981418501218984 633830 44 18339636755314385093 81228 2 17608931233425194275 9709674 26 18267867361892150878 9925002 15 16606865524040720726 > <PUBCHEM_SHAPE_MULTIPOLES> 315.28 6.09 2.98 1.68 0.53 0.19 -0.15 0.13 -3.7 -1.21 0.61 0.43 0.52 1.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 594.74 > <PUBCHEM_SHAPE_VOLUME> 196 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062252 (Methionyl-Asparagine)
