DFT and DLPNO-Solv-ccCA. The Stampede2 supercomputer was used to perform subsequent calculations using density functional theory (DFT) with the correlation consistent basis sets and DLPNO-Solv-ccCA, a variant of the correlation consistent Composite Approach (ccCA) that targets solvated properties for larger organic molecules, with ORCA 5.0.3 to widen the scope of investigation with more available resources. The recommended cc-pV(n+d)Z basis sets were used for all S and Cl atoms. See ESI for detailed information on choices for DFT and on ccCA, which has been extensively described in the literature. Conformation Search. The Spartan '20 program was used to perform a molecular mechanics (MM)-based conformational search of each molecule to screen up to 500 rotational conformers within approximately 10 kcal/mol. This was done to complement the unsupervised machine learning methods that use a larger set of conformations.