We selected 6 out of the 15 PLB molecules from the AmberTools AM1-BCC simulations to study further. For each category of molecule, "good", "average", and "bad", we selected the 2 molecules with the most variable calculated Gs. Using the conformers from Section 2.7.1, we charged each conformer using the AM1-BCC ELF10 charge engine from openeyetoolkits v2023.2.3 oequacpac. For each molecule, we generated 5 copies of the molecule with 3D coordinates matching the selected starting conformer. Each copy of the molecule was assigned one of the 5 partial charge sets previously generated resulting in 5 nearly identical repeats of each molecule only di ering in their assigned partial charges (this was done to ensure that the only di erence in our calculations was the assigned partial charges, not the starting conformer). Each molecule was parametrized using open -2.0.0 small molecule force field.