[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)	0.08
Number of clusters	49
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2013
ΔG_strain (kcal/mol)	0.2216

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1912	0	3.0515
	2	1879	0.0103	1.6697
	3	1410	0.1803	2.4389
	4	1315	0.2216	1.0147
	5	1225	0.2636	2.7001
	6	1124	0.3146	1.747
	7	355	0.9971	2.1491
	8	310	1.0773	1.9919

3D View

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