We minimized each molecule using the parameters from each of the five aforementioned force fields, making sure to start all five minimizations from the same conformer. Minimizations with force fields other than MMFF were performed with OpenMM 7.0.1 using the L-BFGS algorithm with an energy tolerance of 5.0e-9 kJ/mol and a maximum of 1500 iterations. MMFF minimizations were performed with OpenEye's Szybki Toolkit . Sample run files can be found in the Supporting Information.