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Showing structure for BMDB0063747 (Alanylarginine)
446132 -OEChem-12242200233D 36 35 0 1 0 0 0 0 0999 V2000 -1.4896 -2.2712 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 0.8600 -1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -3.5619 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -0.1965 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 0.3786 0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 3.0341 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 1.1036 1.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 0.9646 -1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -0.7571 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -1.2085 -0.6388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2206 -0.4170 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 0.0636 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 1.7219 0.6170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6381 0.7680 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -2.4777 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 1.2079 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.7874 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -1.5484 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 0.1231 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.4340 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -1.2956 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.3628 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 -0.1820 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.9546 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 -0.7254 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 1.8179 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 0.2235 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 1.0978 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 1.8863 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.4067 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 3.6872 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -3.0882 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 1.0241 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4830 1.4258 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 1.2921 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.7791 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 17 2 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 446132 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 268 246 25 278 134 238 194 176 235 69 150 56 41 239 179 165 19 23 91 193 144 123 266 75 249 29 92 160 183 74 275 191 104 220 9 21 172 228 122 186 65 245 232 112 217 99 81 190 248 244 279 216 260 139 135 108 242 129 73 230 90 87 221 263 211 18 141 161 208 166 243 177 120 49 204 188 254 110 265 223 54 24 185 259 97 197 43 173 224 86 152 272 68 143 195 83 253 227 207 236 58 94 274 22 38 269 247 31 205 62 79 89 100 3 187 237 40 201 154 261 44 84 264 184 210 218 192 78 196 157 250 180 277 233 20 93 107 199 10 240 5 189 77 222 215 115 130 42 140 50 13 171 47 163 61 276 212 51 117 170 145 200 137 159 118 262 234 16 6 267 4 30 72 162 59 164 116 12 70 258 39 66 71 67 280 155 131 270 182 209 64 273 214 2 98 136 271 213 8 55 128 111 85 198 35 48 102 149 60 7 46 153 37 119 148 231 63 219 138 169 146 113 175 36 229 168 132 109 17 15 82 126 251 11 88 27 114 142 33 151 26 32 225 178 14 226 53 57 158 241 76 181 257 121 101 52 256 202 147 206 96 255 124 34 156 28 103 127 125 105 95 167 174 133 106 252 45 203 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.65 10 0.36 12 0.25 13 0.33 14 0.57 15 0.66 17 0.55 2 -0.57 23 0.37 3 -0.57 30 0.36 31 0.36 32 0.5 33 0.4 34 0.4 35 0.4 36 0.4 4 -0.73 5 -0.7 6 -0.99 7 -0.85 8 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 3 1 3 15 anion 4 5 7 8 17 cation > <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> 4 > <PUBCHEM_CONFORMER_ID> 0006CEB400000001 > <PUBCHEM_MMFF94_ENERGY> 27.7959 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.861 > <PUBCHEM_SHAPE_FINGERPRINT> 11405975 8 18408318896358376362 122479 349 18342177760818650980 12500047 106 18412822508496076162 12596602 18 17167869668272575488 12892183 10 17241049790693944057 14123255 52 18339079285264226152 14178000 29 8430012249649140521 15534591 1 18341609304654177471 1741750 31 18410573985436521642 18785283 64 18118408349842816218 19765921 60 18058446513433847227 204376 136 18336265656784088863 20645477 56 18412552028297890220 21401589 2 18273216399998573713 21524375 3 18343300336531628359 21618674 53 17749389304135253352 21731228 192 18334300825194597907 22182937 141 18343305906756246665 22224240 67 18411428302377807481 23402539 116 18268984461754266063 23500284 214 18342181059089783633 23557571 272 18129116665520835020 27216 239 18341895246201365769 5104073 3 18188480407007715848 59755656 520 18411703166445333543 633830 44 18128253376772605063 81228 2 18117564139761126407 > <PUBCHEM_SHAPE_MULTIPOLES> 307.34 10.06 2.98 1.21 13.13 1.96 0.02 -9.32 -2.17 -2.96 -0.46 -0.16 -0.03 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 592.104 > <PUBCHEM_SHAPE_VOLUME> 185 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063747 (Alanylarginine)
