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Showing structure for BMDB0063875 (Glutamylmethionine)
6426949 -OEChem-12242200023D 36 35 0 1 0 0 0 0 0999 V2000 -4.7894 0.8113 -0.8471 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 1.3029 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -2.5379 -0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -3.0578 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.8110 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.4609 -1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -0.0366 0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 3.0011 -0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.7801 0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5341 1.5962 -0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6429 -0.0688 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 1.5168 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 0.9503 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 0.0884 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -0.0565 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.2249 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -0.7380 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 2.5053 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -0.8311 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 1.1362 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -0.5761 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.9554 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 2.0034 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 2.0741 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.2470 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 0.0966 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -0.4032 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.4075 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 -1.0796 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 3.0614 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 3.4839 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -3.4824 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 3.1934 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 2.6434 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 2.7562 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -2.3299 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 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 36 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 25 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6426949 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 101 112 71 42 64 85 138 132 76 25 87 80 157 121 119 22 54 97 56 123 20 95 62 165 151 133 30 106 37 18 122 107 141 152 135 11 32 142 65 41 172 147 68 104 50 66 110 94 13 120 45 6 44 60 58 5 161 49 14 26 156 89 111 113 4 137 31 67 114 158 73 115 23 16 24 17 159 33 105 163 126 77 150 144 100 102 128 160 35 39 93 169 116 29 88 57 134 47 46 86 52 125 170 103 171 174 15 53 167 7 55 173 19 127 84 92 155 108 117 166 79 61 21 143 38 69 98 63 74 164 109 99 82 131 12 129 148 51 149 70 168 136 81 34 146 40 10 2 28 9 96 78 83 43 48 75 118 36 162 140 139 153 27 8 124 90 154 72 59 91 3 145 130 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.46 10 0.33 13 0.57 14 0.06 15 0.23 16 0.66 17 0.66 18 0.23 2 -0.57 25 0.37 3 -0.65 30 0.36 31 0.36 32 0.5 36 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 18 hydrophobe 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> 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> 0062114500000001 > <PUBCHEM_MMFF94_ENERGY> 22.1693 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.941 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18333728014439285739 10922523 26 18266178516184215128 116883 192 18339923719169875852 12500047 106 18269546303194304248 12553582 1 18269856245704817658 13464514 151 18121497947783930853 13544592 145 18412825759564701804 13549 16 18410571756237790209 14251745 187 18266732485582962805 14251751 93 18341879797926682631 14251757 17 18411141312009239883 15279308 100 18408039619502750031 15375358 24 18343011225234940736 17093844 170 18266730303739576268 18186145 218 18342741801751852665 20645477 56 18264765635532844841 20645477 70 17632300098689999596 20871999 31 18187935031269178390 21069387 34 17203896266162177933 21524375 3 18113607981297485177 23557571 272 17971472059547621857 23558518 356 17826225482802213771 23559900 14 18130502046135939056 25 1 18338230445661491447 2748010 2 18199191865758483346 3084891 8 18048594820102359589 495365 180 17631433704975820464 57005193 9 18343577448016946410 58051976 100 18193284211183328947 74978 22 18336264660088068529 9709674 26 18268708479507534855 > <PUBCHEM_SHAPE_MULTIPOLES> 334.97 8.09 3.08 1.21 2.55 0.68 0.11 -2.43 -3.27 1.2 -0.07 -0.3 -0.07 1.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 632.717 > <PUBCHEM_SHAPE_VOLUME> 208.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063875 (Glutamylmethionine)
