R-3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (394) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.085
Number of clusters	25
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2906
ΔG_strain (kcal/mol)	0.3192

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1939	0	2.4033
	2	1916	0.0070	1.4128
	3	1630	0.1027	2.6039
	4	1195	0.2866	2.4871
	5	1131	0.3192	1.3447
	6	684	0.6170	1.7768
	7	530	0.7680	1.8499
	8	492	0.8121	2.0542

3D View

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