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The direct dynamics simulations show that the product complexes are more stable and possess a long lifetime. The calculated temperature dependent equilibrium constant of the product complexes reveals that their atmospheric abundances decrease with increasing altitudes.Acetaminophen (APAP) has been widely used for relieving pain and fever, whilst overdose would lead to the occurrence of acute liver failure (ALF). Currently, few effective treatments are available for ALF in clinic, especially for severe, advanced- or end-stage patients who