For the 22 molecular balances, 5120 KDG conformers were generated and minimized. The conformers were divided into two sets based on the rotation state of the ketone group (see Figure ) and RMSD pruned using a threshold of 0.075 nm. The populations of the two groups were assessed based on the free energies of the conformers, and the difference in free energy between the two rotamers was calculated. To compare with experimental data, the mean of the predicted values for each conformer was subtracted from the predictions, while the mean of the experimental values was subtracted from the experimental data.