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cyanidin-3- O -glucoside (C3G), ()-epicatechin (EC), (+)-catechin (CH), and arbutin (ARB inhibitor), were treated for desalting and tautomer generation, retained with specific chirality (vary other chiral centers), and assigned for metal-binding states by Epik at neutral pH for computation of 32 conformations per ligand using the LigPrep module 41