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Showing structure for BMDB0064142 (Valyllysine)
168058 -OEChem-12282218573D 40 39 0 1 0 0 0 0 0999 V2000 1.7135 0.4402 -1.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 3.5566 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 2.4342 1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.1051 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -1.6707 -1.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1050 -1.8321 0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 1.1996 -0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9113 0.9563 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -1.4049 -0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8962 -1.2089 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -0.2441 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -0.4258 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -0.1901 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 -0.0094 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -2.4736 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -1.6591 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 2.4268 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 1.3556 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 1.8577 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 0.8172 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 -2.2572 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -1.0213 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -0.1218 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -1.1581 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.4566 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 0.4711 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -0.5075 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 -0.1301 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 0.9214 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 0.1090 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -2.6785 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -2.3671 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -3.3463 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -2.5557 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 -1.5669 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -1.8452 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -2.5275 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5275 -2.6935 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 -1.9462 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 4.3530 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 40 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 168058 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 263 139 319 215 280 154 210 128 326 11 163 107 143 45 42 252 204 160 78 333 114 306 148 173 303 150 2 308 113 335 35 100 320 229 222 321 257 211 221 182 279 264 92 185 155 218 41 238 307 82 98 4 58 53 304 141 101 138 167 8 175 74 291 208 298 245 69 189 174 231 225 131 224 325 104 244 103 313 246 311 293 283 149 269 256 200 77 305 330 323 251 198 31 83 289 209 110 44 232 197 123 281 214 195 90 284 29 282 273 213 165 40 146 309 212 187 181 322 220 196 9 5 112 188 130 192 178 219 300 217 13 151 285 136 25 37 287 332 259 328 159 93 177 271 274 105 144 62 191 56 49 18 120 334 241 23 248 316 266 234 84 157 94 164 172 302 250 10 288 261 48 38 310 50 34 286 324 260 180 61 226 201 126 66 106 166 179 79 59 3 294 71 236 60 132 315 171 67 99 15 161 70 22 317 85 36 125 68 65 109 258 228 135 184 268 255 7 202 190 272 12 237 243 239 137 276 275 199 242 80 314 270 97 46 20 153 158 262 73 51 6 233 329 296 318 124 312 203 140 176 26 267 118 54 87 194 17 28 133 162 102 115 30 292 193 247 127 134 254 147 277 206 52 216 117 152 19 116 278 76 170 235 72 205 142 301 299 253 95 168 32 183 24 156 223 327 169 47 57 227 75 122 207 240 111 295 91 121 331 43 96 88 145 86 81 337 63 186 27 108 64 33 297 119 55 230 21 89 336 16 129 290 39 249 265 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 13 0.57 16 0.27 17 0.66 2 -0.65 25 0.37 3 -0.57 36 0.36 37 0.36 38 0.36 39 0.36 4 -0.73 40 0.5 5 -0.99 6 -0.99 7 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 10 14 15 hydrophobe 3 2 3 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0002907A00000001 > <PUBCHEM_MMFF94_ENERGY> 14.971 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 17968089789949983069 12363563 72 18409453566008279499 12553582 1 18340502109704416359 12633257 1 16916485030532014875 12824470 246 17751347396504741306 13083527 12 18260541238907808300 13955234 65 18049447238705374249 14123255 52 8790878571592618503 14178342 30 17916315939646144299 1420 369 18334857182379053475 14251764 38 11742468007190741859 14252887 29 18131636685583543794 14787075 74 18335418010839468608 15342816 4 18335989700529370671 17834072 32 10231745713173129899 18186145 218 12757447002651035012 20369508 70 18337954597107853703 20626108 58 17822002086593437683 20645477 70 18268149941340211839 20671657 53 18408881850274247761 20681677 274 18193542377731227306 20871998 22 18272937106954958653 21250096 35 18335698326112043451 21452121 199 18334012800092444405 2255824 54 18196098969725077565 23419403 2 17972284474229259892 23557571 272 17843684357219897388 23559900 14 18054791672506329654 251288 83 18343580742056389346 3286 77 18334572482287507247 3421961 26 18338230578805399873 57210444 14 8285909237668737240 57672749 33 18200303454481199601 5902787 121 18412827975699228685 6049 1 17558266515096027382 621550 5 16556807186769866396 633830 44 12103551001010247762 81228 2 17912097044473813385 9841814 1 18342466984074638641 > <PUBCHEM_SHAPE_MULTIPOLES> 317.3 9.21 3.1 1.31 12.35 2.15 0.28 -9.93 -1.88 -0.08 -0.61 -1.5 -0.18 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.361 > <PUBCHEM_SHAPE_VOLUME> 195.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064142 (Valyllysine)
