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Showing structure for BMDB0063803 (Asparaginyl-Serine)
18218185 -OEChem-09042101363D 28 27 0 1 0 0 0 0 0999 V2000 0.6206 0.1833 1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 0.9820 -1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -1.9152 1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -1.6607 -0.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -1.4855 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.7757 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 2.6957 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -1.4425 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.2725 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0338 0.2777 0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 0.6181 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 0.6864 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 1.0605 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -1.1821 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -0.8659 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 1.1558 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 0.3481 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 0.7316 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 1.1016 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 1.1589 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 2.1155 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 0.6496 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 3.1476 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 3.1467 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 1.4924 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -0.9109 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 -2.4303 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -2.8564 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 2 25 1 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 10 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 9 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 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 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> 18218185 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 161 196 129 227 98 226 241 131 32 283 79 130 174 26 229 218 210 240 180 257 214 97 132 243 249 273 163 250 148 178 110 265 224 192 253 158 45 84 272 254 282 115 216 236 38 10 259 116 242 252 238 275 135 160 267 269 203 94 107 185 268 264 73 52 221 102 142 276 13 231 194 187 36 99 146 125 72 28 165 66 108 159 197 149 155 167 109 124 104 230 262 138 150 33 223 184 198 78 220 209 208 8 71 88 121 186 157 179 81 246 260 42 29 43 280 64 237 133 255 279 251 244 151 68 201 239 63 211 119 74 139 48 145 40 111 15 34 92 62 204 49 12 183 18 9 193 50 100 169 247 212 270 31 3 53 166 191 86 235 118 57 271 225 103 206 266 171 122 5 153 128 82 60 83 256 55 205 123 85 17 69 213 117 199 182 278 274 140 170 233 222 195 22 89 126 217 4 91 156 75 285 136 144 90 232 41 76 96 58 245 113 164 228 47 24 190 134 168 173 234 207 202 281 7 181 25 21 105 101 16 154 112 261 114 14 44 277 189 46 127 152 106 77 67 188 6 35 95 87 54 200 137 248 59 258 175 19 56 80 147 177 143 11 51 176 263 23 27 30 61 162 93 65 172 2 39 120 284 20 215 219 37 141 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.36 11 0.06 12 0.57 13 0.28 14 0.66 15 0.57 2 -0.68 20 0.37 23 0.36 24 0.36 25 0.4 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 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 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> 0115FCC900000001 > <PUBCHEM_MMFF94_ENERGY> 20.9543 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.886 > <PUBCHEM_SHAPE_FINGERPRINT> 10922523 26 18408887355863262277 12932764 1 17773042062179807609 13296908 3 18410298029408241010 14648413 74 18410571833452476881 15279308 100 18188762851913785797 16945 1 18272944790519614772 17834072 14 18410849958955596354 17990270 104 18410856611522288570 18186145 218 16732703865625473724 18619055 16 18271806847466471381 20201158 50 18271808960732903446 20645477 70 18273495667446399118 21069387 34 17846769689947595485 21501502 16 18341336698731893133 22802520 49 18335703883620285441 23532345 88 18187655755505478180 23557571 272 17242446368319696463 23559900 14 18336546024361032578 2748010 2 18337669836038075865 3248919 1 18342451573447449417 57005193 9 18199741453989675078 58051976 100 18339368573118614839 7364860 26 18270398424848547760 74978 22 18409164420066958401 81228 2 17911251515995348056 8809292 202 18334864896002712218 93112 12 18408885143992184045 9882013 296 12679167315524984986 9939556 21 18412267263186677549 > <PUBCHEM_SHAPE_MULTIPOLES> 264.4 6.25 2.14 1.03 1.01 0.17 0.09 -1.51 -0.87 0.3 -0.12 -0.5 -0.1 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 517.029 > <PUBCHEM_SHAPE_VOLUME> 156.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063803 (Asparaginyl-Serine)
