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Showing structure for BMDB0064004 (Methionyl-Histidine)
21263171 -OEChem-09042101463D 37 37 0 1 0 0 0 0 0999 V2000 3.8563 -0.7089 0.5256 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -2.0296 -1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -0.9068 0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 0.8366 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -0.5348 0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 -3.8491 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 2.5843 1.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 2.7435 -0.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 0.4750 -0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1298 -2.5991 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6069 1.8711 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -1.8910 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -1.7146 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 2.2523 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -1.5269 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.1667 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 2.3583 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 2.8715 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 -0.3984 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 0.4363 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -2.8307 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 1.9164 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 2.6239 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -0.9856 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -2.5524 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -0.4145 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -0.8463 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -2.4243 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -4.3461 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -4.4584 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 2.6120 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.1760 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 3.1635 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -1.0652 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 0.1044 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 0.2474 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -1.3398 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 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 14 17 2 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21263171 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 180 80 73 65 133 222 111 85 220 98 123 121 35 32 116 154 128 105 39 157 235 134 175 168 151 46 131 129 81 36 95 96 9 236 139 141 50 118 99 20 44 138 186 202 64 86 167 184 135 233 23 194 117 221 27 22 149 25 92 87 40 102 206 170 37 91 6 229 79 125 8 107 77 100 198 122 68 208 232 164 76 177 83 108 203 152 59 10 147 238 173 115 45 226 166 18 148 187 119 78 179 17 74 94 62 49 212 93 21 191 161 200 31 205 171 109 140 113 72 42 19 5 106 51 182 52 33 54 132 169 90 30 110 156 112 219 101 82 193 210 127 142 88 7 153 114 228 190 172 143 58 104 130 207 75 60 34 137 237 192 16 158 47 155 14 103 66 176 84 97 28 195 29 38 43 24 67 89 57 71 41 3 213 227 174 56 4 136 178 12 124 120 11 215 230 48 15 162 211 204 231 183 150 201 61 234 165 160 126 70 216 217 214 223 146 2 26 13 163 224 159 55 197 209 53 188 69 185 63 225 144 189 199 196 181 145 218 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.46 10 0.33 11 0.18 13 0.57 14 -0.33 15 0.23 16 0.66 17 0.08 18 0.04 19 0.23 2 -0.57 26 0.37 29 0.36 3 -0.65 30 0.36 31 0.27 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.73 6 -0.99 7 0.03 8 -0.57 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 3 4 16 anion 3 7 8 18 cation 5 7 8 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0144734300000001 > <PUBCHEM_MMFF94_ENERGY> 21.2837 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18122064200282106468 1100329 8 18411417349272348242 11112241 14 17129279129989657984 13140716 1 18339367465222780923 1420 336 18337673139332020290 14787075 74 18113909268515708163 14955137 171 18271263654637048459 17492 54 18187093832138956628 18785283 64 18188788209801809785 19591789 44 18265338502444342227 20642791 178 18188224146861067309 20715895 44 16814872306299420621 20905425 154 17763754586629256166 21141583 151 18270967835023073572 23402539 116 18341601599841869382 23419403 2 17680678498832969845 23566358 2 17979618358668120223 2748010 2 18263078984642627497 44154327 71 17762623888859042760 484985 159 14109415120612668540 537710 114 18335140843446034268 81228 2 17331687843315353081 > <PUBCHEM_SHAPE_MULTIPOLES> 357.33 6.16 4.33 1.06 0.61 0.24 -0.08 -0.57 -0.93 1.43 0.26 0.37 0.05 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.951 > <PUBCHEM_SHAPE_VOLUME> 216.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064004 (Methionyl-Histidine)
