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Showing structure for BMDB0063878 (Glutamylthreonine)
6998031 -OEChem-12242200033D 33 32 0 1 0 0 0 0 0999 V2000 -2.7016 0.7809 1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -1.5689 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 1.1402 -2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 2.0027 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 2.5527 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 1.0471 1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -0.5893 0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.9075 0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.2762 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6330 -1.4554 0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0002 -0.2525 0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8440 -0.8389 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -1.2143 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.6690 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.5791 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 1.0667 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 1.4230 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -1.0348 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.0725 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -0.0129 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -1.0547 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -1.3073 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -0.2696 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 1.0406 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 0.8935 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -1.8138 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -2.4011 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -1.5272 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -3.1224 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -3.2912 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 0.5515 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 2.0160 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 3.0245 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 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 1 0 0 0 0 5 33 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 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> 6998031 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 218 36 168 30 212 171 151 55 80 127 116 172 131 111 167 214 204 119 135 216 122 154 115 197 48 61 210 42 152 217 179 181 67 142 70 109 191 178 201 207 52 189 186 196 140 133 176 5 38 15 148 137 128 195 108 85 26 114 198 144 141 159 60 166 28 199 11 120 136 97 37 45 139 132 64 150 182 161 156 206 24 219 118 76 14 92 208 163 71 54 162 95 84 184 177 106 146 185 87 126 173 18 62 187 107 193 50 101 211 9 130 65 91 39 13 20 32 105 169 4 89 174 194 34 79 145 44 46 175 47 149 58 94 200 138 22 17 121 205 88 21 98 153 57 103 155 74 29 23 78 158 81 104 3 66 35 100 160 41 96 53 165 7 72 183 180 143 82 6 202 10 31 27 134 90 170 117 99 112 86 213 59 209 51 164 203 56 147 124 2 63 73 215 102 192 8 12 25 49 33 16 40 113 93 68 125 83 190 110 123 69 129 188 77 75 157 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.33 11 0.28 13 0.57 14 0.06 16 0.66 17 0.66 2 -0.57 23 0.37 29 0.36 3 -0.65 30 0.36 31 0.4 32 0.5 33 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 4 16 anion 3 5 6 17 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> 2 > <PUBCHEM_CONFORMER_ID> 006AC80F00000001 > <PUBCHEM_MMFF94_ENERGY> 20.3056 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187377527065496955 104564 63 17696482780312941588 12173636 292 17274828007812236047 12633257 1 18263938660738001163 12932764 1 18409453552749045806 13294875 104 16594188275284197871 13693222 15 17968104130962075603 14386348 128 18341622563339448652 15775835 57 18271534198969158116 16945 1 18410007732531794126 17357990 137 17346601820455052702 17834072 14 17896035611060226331 18186145 218 17846503659778606972 18219364 16 18339917211998588056 18981168 100 18340475720955656450 19049666 15 18116430336734202722 20645476 183 14764084353789545581 21524375 3 18198900499709525406 22096605 113 18268408214196402733 23557571 272 18040730160011744543 23559900 14 17821730494305073631 2748010 2 18335699408047851710 31174 14 18339093596327404075 6049 1 18189064109177604374 81228 2 17619625130656686158 84936 182 16742524445850503117 > <PUBCHEM_SHAPE_MULTIPOLES> 304.67 5.65 2.5 1.61 0.46 0.28 -0.05 -0.69 1.77 -1.03 0.06 0.88 -0.25 1.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 594.288 > <PUBCHEM_SHAPE_VOLUME> 182 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063878 (Glutamylthreonine)
