1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate (SB3) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.14
Number of clusters	26
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.5902
ΔG_strain (kcal/mol)	0.7162

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2286	0	1.9592
	2	1719	0.1688	1.1152
	3	1336	0.3180	1.8802
	4	1264	0.3508	2.0219
	5	1168	0.3976	3.0237
	6	682	0.7162	0.9154
	7	666	0.7303	1.903
	8	393	1.0426	3.7239

3D View

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