Figure 4

Average RMSD values for all 25,972 3D reference structures as a function of non-hydrogen atom count [(a) and (b)] and effective rotor count [(c) and (d)]. In Panels (b) and (d), the 100-k limit cases, in which the number of conformers reached the maximum number allowed, were removed. The numbers in the legend boxes indicates the energy-window values used in the model building (first) and torsion search (second) stages.