For molecule GVG, we simulated two tautomers which are denoted as GVG1 or GVG2. There were a total of 5 crystallographic binding modes where 2 were located in the right sub-cavity, denoted as GVG-(0,1), and 3 located in the left sub-cavity, denoted with GVG- (2,3,4). We first present the results for GVG1 and then proceed with the results from GVG2.