Table 4.

Molecular docking parameters of 20 docking modes

Mode	Affinity (kcal/mol)	Distance from best mode
		RMSD lower bound	RMSD upper bound
1	−8.6	0.000	0.000
2	−8.6	1.691	2.201
3	−8.3	2.541	2.954
4	−8.2	2.220	6.954
5	−7.9	1.927	3.614
6	−7.9	3.240	5.829
7	−7.8	2.229	3.990
8	−7.7	2.630	7.032
9	−7.7	3.346	7.354
10	−7.7	1.845	6.808
12	−7.7	5.220	8.846
13	−7.7	3.451	4.922
14	−7.7	7.577	9.502
15	−7.6	1.631	2.685
16	−7.6	3.532	6.945
17	−7.6	2.301	6.806
18	−7.5	1.937	2.273
19	−7.3	4.231	6.959
20	−7.3	7.609	11.486

Abbreviations: RMSD, root-mean-square error.