Generating stable conformers, which represent specific arrangements of atoms in threedimensional space, can be challenging for complex molecules. To address this, we developed a multidimensional data frame structure capable of handling multiple values for 3D descriptors (e.g., dihedral angles, surface areas), as opposed to the single values typically associated with 2D descriptors. A total of 49 molecular descriptors were evaluated for their contribution to model performance. Table presents the lists of the description of the total molecular descriptors used in this study.