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Showing structure for BMDB0063976 (Lysylarginine)
15061422 -OEChem-12282218413D 47 46 0 1 0 0 0 0 0999 V2000 1.3689 1.0689 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -2.1831 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -3.5008 0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 -0.0766 0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 3.2185 -0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5637 -0.7928 -0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 0.1893 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6252 0.6922 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8331 0.7864 -1.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 1.8665 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 1.8885 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1833 -1.1201 0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9768 0.4876 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 -0.7433 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 0.5309 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 0.9405 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -0.4717 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -0.8518 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -0.0623 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -2.3995 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 0.5326 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 2.5890 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 2.1982 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 1.5839 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2979 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -0.2428 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 0.1428 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 0.1491 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -1.5515 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 0.9028 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 1.2402 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -1.3650 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 0.3241 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -0.0865 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -1.2237 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.5674 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 -0.8680 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 0.8433 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 3.8740 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 3.5575 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -0.1201 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8070 -0.4384 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -3.0079 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 0.5459 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 0.9660 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7997 1.0563 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 0.7106 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 43 1 0 0 0 0 3 20 2 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 11 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 19 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 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 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 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15061422 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 159 218 165 51 103 219 124 186 248 69 202 264 127 208 106 175 244 82 170 144 114 211 222 238 229 65 2 41 205 258 220 226 11 221 195 111 119 168 154 85 115 231 204 215 176 68 46 214 167 172 7 224 232 35 70 56 161 96 48 97 189 19 34 213 139 151 193 60 227 160 173 249 62 166 63 194 55 199 54 104 259 256 156 148 261 123 251 39 243 28 132 50 107 265 233 30 235 75 174 61 184 81 18 43 45 183 207 58 197 15 9 182 3 108 191 217 179 142 223 245 237 25 163 152 76 80 29 242 196 246 134 31 133 102 100 101 153 118 155 209 117 254 37 236 263 135 57 192 140 130 171 210 158 16 89 14 92 212 257 228 24 74 38 180 136 203 190 84 200 59 188 128 241 225 125 266 131 88 129 260 149 230 22 53 178 98 206 112 10 40 110 138 267 157 64 77 150 105 93 201 177 6 253 164 32 143 255 8 113 234 21 147 137 181 42 87 36 250 79 146 20 66 94 198 120 49 169 13 187 141 240 262 47 90 72 23 67 73 162 17 116 121 26 44 247 4 12 5 95 185 216 122 33 145 91 83 239 99 27 86 52 252 71 126 109 78 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 11 0.33 12 0.36 16 0.57 18 0.27 19 0.25 2 -0.65 20 0.66 21 0.55 3 -0.57 34 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 20 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> 00E5D1AE00000001 > <PUBCHEM_MMFF94_ENERGY> 26.7329 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.013 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18261951856560631661 12011746 2 18333731312267417292 12555020 224 18341898515099109678 12596602 18 12468628418445049901 12838862 33 18411408515595427466 15048467 5 15719393932218645170 15052358 14 18408891732820026502 15099037 51 18408888464323390798 15183329 4 18333731295340801184 15531645 54 18335704957462193260 15728490 51 8141790678117744737 15927050 60 17477783286256219528 17834072 8 18334016094859439224 18335252 114 18411128135498118389 190975 80 10591753290622794173 20567600 70 10663809798239672629 21307412 95 18200053793139608046 21344244 246 18130509643289858351 21521239 73 17703788124145708663 21709351 56 18339073891534239447 23559900 14 18129103497663315040 3009799 131 18413389834989543152 335352 9 18410014351514149958 347723 3 18412265030104058944 59682541 35 10663809776885934614 59755656 215 18336546031959021575 6138700 20 18411422774333098734 633830 44 16806447109994855520 8988823 20 17418092135935328688 > <PUBCHEM_SHAPE_MULTIPOLES> 384.68 16.2 2.69 1.13 4.43 0.86 0.15 -3.01 -5.79 -1.24 -0.07 0.76 -0.04 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.609 > <PUBCHEM_SHAPE_VOLUME> 232.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063976 (Lysylarginine)
