[4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]- (3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-4-yl)- methanone (ZEN) 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	48
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.0346
ΔG_strain (kcal/mol)	1.0958

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2049	0	1.6109
	2	1342	0.2506	2.7453
	3	1200	0.3168	1.685
	4	1016	0.4154	2.8318
	5	907	0.4826	2.7408
	6	748	0.5967	2.0535
	7	717	0.6218	1.9687
	8	696	0.6394	2.3991
	9	549	0.7799	2.2865
	10	322	1.0958	1.0868

3D View

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