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Showing structure for BMDB0063860 (Glutaminylthreonine)
53877870 -OEChem-12232223383D 34 33 0 1 0 0 0 0 0999 V2000 3.3513 -0.5785 1.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 0.9857 -1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -2.1392 -1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -2.2131 0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -0.2272 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 0.5603 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 3.1640 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 -2.2033 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -0.1206 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9935 1.7637 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4008 1.1829 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 0.0289 0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 1.0612 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -0.2986 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 1.4840 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -1.5804 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -0.8698 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 0.2978 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.7123 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.2995 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 1.7551 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -0.5073 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 0.6106 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 -0.8950 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.4359 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 2.0286 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 1.9958 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 1.5415 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 3.5808 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 3.6897 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -0.4887 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -3.0881 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -2.7176 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -2.7180 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53877870 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 217 222 229 136 113 238 115 166 80 153 195 62 197 228 146 185 227 94 123 130 253 172 102 143 243 214 144 46 140 181 215 41 207 234 95 161 88 170 55 71 182 190 203 37 230 209 205 239 100 176 92 245 131 9 204 40 114 145 105 186 7 120 241 191 132 67 198 126 49 236 47 240 155 184 118 64 63 235 152 251 212 167 99 141 56 69 158 76 103 226 85 39 53 23 224 5 216 51 74 157 116 149 139 29 255 147 210 77 160 200 168 150 19 218 72 213 188 3 101 59 175 75 233 109 137 61 135 193 192 79 174 45 232 223 22 178 91 164 68 96 202 27 60 183 180 194 125 244 124 171 66 162 219 28 248 254 31 242 119 148 26 134 231 44 110 179 30 111 65 112 151 32 133 187 107 2 36 165 225 169 20 98 196 33 189 11 6 246 208 73 87 159 142 35 122 173 78 82 89 38 42 221 128 104 129 250 10 199 70 249 127 252 237 121 81 156 12 206 21 93 97 25 220 57 177 154 163 24 106 247 138 86 4 54 13 108 83 90 34 15 84 58 8 48 52 16 43 50 14 117 18 201 17 211 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 0.33 12 0.28 13 0.57 14 0.06 16 0.66 17 0.57 2 -0.57 23 0.37 29 0.36 3 -0.65 30 0.36 31 0.4 32 0.5 33 0.37 34 0.37 4 -0.57 5 -0.57 6 -0.73 7 -0.99 8 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 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 3 4 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 6 > <PUBCHEM_CONFORMER_ID> 03361C6E00000001 > <PUBCHEM_MMFF94_ENERGY> 22.4922 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.884 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18408610240573717183 12400796 359 18411421747350293614 12500047 106 17759245093979974284 12553582 1 18264793067604612441 12633257 1 17769103341072723267 13549 16 8430325648901646768 13911882 115 18200888360565822526 14178342 30 18119241766729109456 14181834 199 17605006985793726277 14223421 5 18271243803171508124 14252887 29 18342750627851773123 14787075 74 18058444494488274112 14863182 85 18268446774313118183 15375358 24 18335698351871037875 17834072 14 18409444782947650829 20626108 58 17604423141109090139 20645477 70 18047188837700917491 20671657 53 17312823796947769501 20871998 22 18340778074005802213 21069387 34 15647332992290567144 212847 35 10159705693734831362 23402539 116 18187918512592791002 23419403 2 17825638278984505581 23532345 11 18271252608118209345 23557571 272 18337673018524556589 23559900 14 18268711606502202236 251288 83 18343865519599083070 2637199 183 10880002375567293621 2871803 45 18409450250066641215 474229 33 18340768251631796048 6049 1 17986396585833590252 81228 2 18115319851755610129 9709674 26 18269271257830965541 9882013 296 17704071811030335797 > <PUBCHEM_SHAPE_MULTIPOLES> 305.56 7.85 2.62 1.14 4.58 0.31 0.2 -2.49 -2.2 0.32 0.27 -0.84 -0.24 0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 593.543 > <PUBCHEM_SHAPE_VOLUME> 183.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063860 (Glutaminylthreonine)
