2,4-thiazolidiinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-(9cl) (BRL) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	29
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0695
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1643	0	1.6368
	2	1413	0.0893	2.1678
	3	1143	0.2148	1.9342
	4	1015	0.2852	2.03
	5	982	0.3047	2.1851
	6	975	0.3090	2.5179
	7	930	0.3370	2.7496
	8	629	0.5685	1.7121
	9	589	0.6074	1.7273
	10	548	0.6502	1.9072

3D View

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