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Showing structure for BMDB0063874 (Glutamylleucine)
9856500 -OEChem-12242200013D 38 37 0 1 0 0 0 0 0999 V2000 -0.6012 1.6126 -1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -2.1650 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -2.0736 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 -2.2261 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 -1.4203 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 0.2818 -0.1518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 2.8098 0.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 0.9266 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 1.0513 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.0969 -0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7908 1.3744 0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0066 -0.2152 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 1.4318 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 0.9968 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 1.1113 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -1.5236 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -0.4677 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -1.4082 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.6807 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 1.9172 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 1.8637 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -0.1015 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 0.8375 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -0.1433 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 0.0195 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -0.6115 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -1.0000 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 0.5809 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.8083 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 2.2351 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 1.6157 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 1.2150 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 -0.6704 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.6995 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 3.3368 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 3.0360 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 -3.0879 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -2.8211 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 37 1 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9856500 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 128 74 85 129 76 70 33 146 148 135 116 108 57 149 64 53 113 56 5 94 98 125 119 158 87 15 117 82 165 134 20 154 153 37 114 167 122 41 162 157 13 88 17 29 34 39 137 10 107 136 127 23 151 32 83 8 68 71 60 124 67 31 91 44 78 18 25 38 152 92 47 89 77 133 27 171 147 99 172 62 90 144 35 69 61 93 161 143 110 150 142 166 84 45 164 163 16 63 75 106 126 6 101 50 59 109 118 36 102 52 123 14 3 97 121 168 72 11 120 9 132 65 51 54 73 131 42 170 104 138 139 159 80 156 24 30 115 49 112 103 96 43 4 55 81 19 86 111 48 141 58 95 145 28 40 79 22 130 100 140 155 2 26 105 21 46 12 66 160 169 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.36 11 0.33 15 0.57 16 0.66 17 0.06 18 0.66 2 -0.65 24 0.37 3 -0.57 35 0.36 36 0.36 37 0.5 38 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 2 3 16 anion 3 4 5 18 anion 3 9 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 009665F400000001 > <PUBCHEM_MMFF94_ENERGY> 26.4059 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.941 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18202274827284711336 11132069 177 18267573783707915730 12382932 28 18339642364314670551 12500047 106 18264761078382730525 12553582 1 18193851555157410487 12633257 1 18130786806044868699 12670545 47 18130781321387416217 14081887 123 18271803553389813043 14178342 30 18334297517843121601 14223421 5 18343298141518730612 14289901 80 17917423237485287661 15375358 24 18337379513803022261 16945 1 18270965759683607229 17834074 16 18411982429724649158 18981168 100 13397765315863576562 19049666 15 18200313204098730344 20626108 58 17533488182871360067 23532345 11 18337115575025144381 23557571 272 18335980951987009027 23558518 356 18126283043704976197 23559900 14 18412264999791569500 24859131 72 18261376863233296202 2748010 2 18336268963919761855 49207404 50 18270952548807297000 81228 2 18334577902341510565 9709674 26 18341609278905310455 > <PUBCHEM_SHAPE_MULTIPOLES> 331.12 6.9 2.57 1.38 0.48 0.29 0.07 1.32 1.91 0.62 0.19 -0.38 -0.18 1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.991 > <PUBCHEM_SHAPE_VOLUME> 199.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063874 (Glutamylleucine)
