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Showing structure for BMDB0063800 (Asparaginyl-Lysine)
21451266 -OEChem-09042101363D 38 37 0 1 0 0 0 0 0999 V2000 -0.2622 3.3703 -0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -0.1049 -1.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 2.5723 1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 0.5495 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.0284 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -2.8412 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 -1.4474 0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -0.5595 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 1.0526 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 1.0978 -0.3558 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0001 -0.2010 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.1879 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -1.6031 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1402 -0.4917 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2132 -1.4672 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 2.3911 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -1.7071 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -0.4510 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 1.9382 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.1299 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 1.0358 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -0.2955 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -1.0900 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 -0.0530 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 0.6791 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -0.3214 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -1.4309 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.3351 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 -1.5941 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -1.8904 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -2.5477 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -3.6293 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -2.8067 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 -0.6581 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0670 -2.2866 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 4.2131 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 0.2054 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -1.3967 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 36 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 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 17 1 0 0 0 0 13 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21451266 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 102 149 42 190 136 50 137 111 179 134 27 178 122 58 86 143 69 163 109 68 92 73 173 53 180 114 194 206 129 175 29 55 162 203 165 104 191 36 153 88 160 2 44 105 169 187 43 147 20 67 128 181 31 66 83 14 13 62 124 218 30 61 84 131 118 33 59 106 85 56 41 145 10 25 76 212 77 140 63 189 123 90 23 15 4 200 204 54 132 217 151 120 75 115 97 176 174 39 91 182 37 5 99 177 70 125 6 93 7 138 35 126 65 156 142 12 82 47 46 196 117 78 9 164 121 159 18 112 195 209 219 150 197 26 60 51 45 52 100 113 19 98 144 157 185 188 3 193 94 133 154 184 168 108 95 80 22 81 64 152 32 213 11 79 221 148 116 220 127 87 167 210 172 139 28 161 34 166 96 155 208 49 183 198 171 8 199 16 110 72 158 71 207 192 170 201 103 107 186 48 141 38 202 74 101 24 205 216 119 21 215 211 57 146 40 135 130 214 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.65 10 0.36 13 0.33 14 0.57 15 0.27 16 0.66 17 0.06 18 0.57 2 -0.57 26 0.37 3 -0.57 32 0.36 33 0.36 34 0.36 35 0.36 36 0.5 37 0.37 38 0.37 4 -0.57 5 -0.73 6 -0.99 7 -0.99 8 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 1 3 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0147520200000001 > <PUBCHEM_MMFF94_ENERGY> 17.4278 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10447042 23 18335409150169579783 11806522 49 18409448094182741771 12623949 98 17702959032212381342 12841375 25 18408884045007882013 13464513 79 18272649073341673442 13740256 8 18408605890025190315 14252887 29 17918003754118830471 14787075 74 18334858337740469618 14863182 85 18410866446702822814 15927050 60 17622724636702601236 17492 89 18120931711896354242 17834072 8 7853575738041116866 20645477 70 18189893300866085051 20681677 274 18049152281446493626 21267235 1 18412832378025116734 2255824 54 18265904738379859597 23402539 116 18337104583934626775 23557571 272 18270966730499196836 23559900 14 17978499841883522058 293599 30 10159695798288521266 314194 84 18412543236864371399 3421961 26 18338799017901118097 474229 33 18410008823733549194 5104073 3 18127684942409951050 5283173 99 17897713280883482997 5486654 2 18409453591851994862 57672749 33 18272365429580915665 9709674 26 17765146168622857967 > <PUBCHEM_SHAPE_MULTIPOLES> 327.03 10.71 2.91 0.87 10.27 1.73 0.12 -7.88 -1.7 0.1 0.04 -0.26 0.24 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.592 > <PUBCHEM_SHAPE_VOLUME> 197.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063800 (Asparaginyl-Lysine)
