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Showing structure for BMDB0063778 (Arginyllysine)
6427006 -OEChem-12242200473D 47 46 0 1 0 0 0 0 0999 V2000 0.0767 -0.3200 -2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -3.4873 -0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -2.5382 1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -0.0862 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 2.4785 -1.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 1.9510 1.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 0.6156 0.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 -0.6996 0.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9078 1.4494 1.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -0.9160 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.1380 -0.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1866 0.3468 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 1.4012 -0.6662 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1833 1.0418 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 0.5090 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 0.2380 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -0.1378 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 1.8004 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -2.4280 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.5160 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 0.4353 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.7884 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -0.8718 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -1.2001 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 0.3194 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 1.2292 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 1.7486 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 0.7777 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 1.9228 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 0.4950 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 -0.3541 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 0.3800 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.1220 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -1.0188 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 1.8103 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 2.6660 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 -0.8103 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 -1.3764 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.1811 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 2.6990 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 1.9379 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0733 1.1465 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 -4.3250 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 -1.5438 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7900 -0.7261 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 1.3290 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 2.3502 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 43 1 0 0 0 0 3 19 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6427006 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 126 197 131 23 18 79 143 191 166 123 207 298 261 158 124 132 201 16 165 296 118 295 216 24 291 206 59 287 92 32 222 108 142 83 264 241 294 168 176 14 2 204 210 98 61 200 181 28 86 228 173 281 226 73 253 230 213 192 60 177 208 8 119 288 182 106 202 180 297 215 284 154 169 292 31 48 214 153 95 198 63 275 232 121 52 22 194 239 81 144 285 172 185 104 254 129 45 263 66 238 244 89 127 25 6 155 58 174 110 199 258 44 178 159 220 240 227 249 184 139 56 179 223 234 90 51 161 107 13 218 293 151 96 251 135 77 36 247 257 299 160 130 170 105 280 53 256 122 146 195 171 71 246 40 138 15 163 271 175 100 273 114 188 72 150 68 225 134 262 10 141 260 205 84 231 125 82 26 88 235 34 242 290 237 85 268 156 183 27 255 43 152 99 149 76 245 78 252 186 211 19 12 162 102 80 145 11 259 148 167 219 164 190 243 67 277 70 62 37 111 30 265 120 47 93 286 49 203 4 267 279 140 136 101 196 212 3 233 97 189 5 274 116 33 39 248 65 64 69 221 193 21 282 94 50 54 7 224 113 20 157 115 117 57 29 269 270 266 42 229 87 276 46 278 217 128 91 35 75 236 133 112 74 137 272 38 209 289 55 283 17 187 9 109 103 250 41 147 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 11 0.36 13 0.33 16 0.57 18 0.27 19 0.66 2 -0.65 20 0.25 21 0.55 3 -0.57 32 0.37 39 0.36 4 -0.73 40 0.36 41 0.36 42 0.36 43 0.5 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.99 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 2 3 19 anion 4 7 8 9 21 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0062117E00000001 > <PUBCHEM_MMFF94_ENERGY> 26.9213 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.012 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 18272933869066354827 10670039 82 13758085073290836627 10693767 8 8790613571916010552 10753850 27 10953731214843243872 10906281 52 17896060830564577245 12166972 35 11819279957418943391 12596602 18 18060424582371286779 13540713 4 17899125027742465644 14251751 18 14852186060555749905 14341114 328 18059855043299690867 14863182 85 18115323188776530831 15048467 5 18060138747269586456 15052358 14 11024107667986154828 15183329 4 11095892574829898084 15728490 51 18200308948382551031 17834072 8 11887675087220761520 20465049 17 12103841263321423141 22079108 93 18411978083592220512 22224240 67 18409164441504689898 23253445 4 18409168796675471837 3014063 24 12613020679388409128 4340502 62 18409450275904990690 474229 33 18335414703741264638 5104073 3 18043241345500598432 5486654 2 18336273417842714316 5758199 1 18342458170696291288 59682541 35 18041279975786539072 6138700 20 9727643807807686480 621550 34 18336263432012349574 > <PUBCHEM_SHAPE_MULTIPOLES> 384.68 16.82 2.63 1.27 5.61 1.72 -0.44 -10.06 10.17 -2.65 -0.2 -0.01 -0.34 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 735.892 > <PUBCHEM_SHAPE_VOLUME> 232.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063778 (Arginyllysine)
