The QFConfs_ALL directories contain all the results. Each SDF file includes all important conformations found with our application, along with the DFT-D4 (revSCAN, def2-TZVP) energies and the relative energies compared to the lowest energy conformation (conformational strain energies), attached as standard SDF tags. Note that the numbering in the file names has no significance; it simply reflects the order of files during calculations. To locate the SDF file for a given drug or natural compound, one can use grep with the corresponding name or CAS number or COCONUT's ID.