We have downloaded 48485 structures, and among these only 43357 ligands had both model.sdf and ideal.sdf structures available in the database. To ease the computation, we have only included the structures that have the number of heavy atoms in the range of 15-30 and that have torsion points that are in the range of 2-5. We have also eliminated structures that have other atoms than C, H, N, O, F and Cl in their structure since ANI-ML potentials can only manage these atoms (i.e., NNP is trained only for these atoms). Only 34107 ligands have passed from these filters. Among these, 762 ligands had the 2Å≤RMSD≤5Å values of initial "model" and "ideal" structures. Normally, there is no upper limit to RMSD values, and one could choose all that are above 2.0 Å (i.e., scenario 1 is applied).