For example, in Fig. (a), the rotatable bond string "9-8" is given by the Open Babel software and it needs to be modified to "8-9". This is because the side chain attached to the atom on the right side of the rotatable bond string is set to be rotated in the next step. In the second step (Fig. )), the "gentor" module in the Molclus software is employed to automatically generate a large number of "pseudo" conformational isomers through rotating the rotatable bonds according to the rotation intervals ergodically. In the third step (Fig. )), the semi-empirical DFT method (e.g., PM7) in the MOPAC software is used to optimize the generated "pseudo" conformational isomers. During this process, the reactive sites are frozen. The optimized results are then processed with the "isostat" module in the Molclus software with 𝐺 ′ a θ,L (𝐺′′ a θ,L ) and 𝑘 exp L . However, our conformer search approach has two shortcomings. One is that it fails to search the conformers of alicyclic rings. The other one is that it cannot handle on the molecule with too many rotatable bonds, as there will be a combinatorial explosion in sampling space. These shortcomings will be addressed by integrating our method with the simulated annealing approach based on molecular dynamics in the future work.