1,3-bis-(4-methoxy-benzenesulfonyl)-5,5-dimethyl-hexahydro-pyrimidine-2-carboxylic acid hydroxyamide(N25) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	40
Number of clusters representing95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.4059
ΔG_strain (kcal/mol)	1.5906

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2524	0	3.0816
	2	2237	0.0714	3.1885
	3	2146	0.0960	3.0653
	4	1728	0.2243	2.7752
	5	432	1.0453	3.194
	6	179	1.5670	2.703
	7	172	1.5906	2.6297
	8	92	1.9612	2.7505

3D View

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