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Showing structure for FDB111913 (Histidylglutamic acid)
7010583 -OEChem-12282218323D 36 36 0 1 0 0 0 0 0999 V2000 -0.5185 -1.3913 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 3.0779 0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 2.3994 -1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 -0.5829 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 -0.8031 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -0.1146 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 -3.2964 -0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -0.0838 0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 1.6748 -0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 0.7612 0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3442 -1.9134 -0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4929 0.2197 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -1.8662 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -1.1368 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 0.0489 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 -0.4603 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 2.1358 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 0.6030 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -0.4994 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 1.2275 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 0.8572 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 -1.5265 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 0.8860 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -0.7508 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 -2.4777 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -2.2916 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 0.0148 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 1.0190 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -0.6401 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -3.6874 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -3.3239 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.6452 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.6863 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 1.7943 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 3.9705 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -0.9211 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7010583 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 136 28 17 212 160 225 164 241 36 250 90 175 138 23 158 133 125 228 77 255 256 262 145 51 173 189 88 259 56 187 119 91 52 98 161 265 231 151 149 137 120 126 123 117 199 170 61 242 102 62 244 83 47 48 267 60 240 114 174 198 249 33 216 141 176 169 202 43 209 220 71 246 177 49 41 89 27 106 32 8 219 31 185 121 55 72 193 78 100 264 152 140 204 24 261 168 86 257 131 178 215 112 192 14 154 66 191 143 94 38 29 239 69 130 230 132 26 196 260 76 182 73 128 97 58 67 218 223 68 252 210 203 266 105 166 80 190 134 208 113 18 110 22 99 227 135 12 21 104 25 201 146 87 221 95 180 226 115 144 64 34 85 181 116 82 238 186 65 163 155 84 236 139 54 147 35 214 118 19 222 16 234 109 188 59 92 39 53 247 162 253 153 124 248 179 159 243 93 258 206 63 79 183 211 20 101 235 129 167 195 237 7 57 232 213 156 111 233 251 74 127 108 70 50 6 254 171 165 2 157 37 9 40 217 96 245 184 197 42 172 81 150 44 148 4 194 45 107 263 103 3 15 122 5 142 75 207 13 10 229 200 11 30 224 205 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 0.36 11 0.33 13 0.18 14 0.57 15 0.06 16 -0.33 17 0.66 18 0.08 19 0.66 2 -0.65 20 0.04 27 0.37 3 -0.57 30 0.36 31 0.36 32 0.27 33 0.15 34 0.15 35 0.5 36 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.03 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 2 3 17 anion 3 4 5 19 anion 3 8 9 20 cation 5 8 9 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 006AF91700000001 > <PUBCHEM_MMFF94_ENERGY> 22.8467 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.089 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17385720318647561553 12011746 2 18188198832930090133 12715332 25 18410855460149338948 12788726 201 18263930947646786408 13134695 92 16702016517395477184 13544592 145 18202565073217402694 13583140 156 15480960540736657170 14251751 93 17458899332224297084 14251752 14 18261112929430750870 14251757 5 18336837458775870764 15099037 51 18412546504938455062 15295992 7 18262810682394015241 15442244 35 18339073920881689432 1601671 61 18337670823875091002 17492 89 18051407667152078622 17804303 29 18410292540376798189 17834072 14 17632858650691764258 18186145 218 18341039796380458937 200 152 15267344011330170482 20671657 1 18190466149933536653 20871999 31 18261960747116001918 21069387 34 16917067801695541070 21285901 2 18269563732408708998 21524375 3 18335417985275750203 23402539 116 18272643524333370534 23558518 356 18047186629423218979 23559900 14 17988640839795912160 3004659 81 18187930530924446670 3084891 72 18341610373958544290 3084891 8 18124880062197926798 312423 11 18118969337090771551 350125 39 18339365270658360427 5283173 99 18409444778837864928 59755656 215 18413105057368053303 7164475 11 17838324534513982999 7226269 152 18336823105074567992 7399639 24 17192062467446743898 9709674 26 18123183773338294035 9981440 41 17257924321931555792 > <PUBCHEM_SHAPE_MULTIPOLES> 362.32 9.79 2.81 1.08 5.92 0.22 0.06 -0.12 -1.15 -0.83 -0.18 0.4 -0.03 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.778 > <PUBCHEM_SHAPE_VOLUME> 210.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111913 (Histidylglutamic acid)
