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(A) Overlays of the minimum energy conformation (MEC) of the endo and exo rotamers in the predicted ensembles of 3 and 5. (B) Overlays of the predicted MECs of the endo and exo rotamers of 3 and 5 with the conformations having QM energies within 5 kcal/mol of the corresponding MEC. Endo and exo MECs have bonds in magenta and green, respectively, while the bonds of other conformations are in gray in panel B. Figures were made by overlaying the heavy atoms of the macrocyclic core.
