Monte Carlo Multiple Minimum sampling algorithm, as implemented in MacroModel v1.16 from Schrödinger 2019-1 suite [Schrödinger Suite Release 2019-1, Schrödinger, LLC, New York, NY, 2019], was employed to generate up to 3000 non-identical conformers per molecule using OPLS3 force-field and GB/SA solvation model. Conformers within an energy window of 50 kcal mol were retained and further optimized using PM6-D3H4X/COSMO. Structures with PM6-D3H4X/COSMO free energy above 10 kcal mol of the lowest-energy conformer were discarded.