N-[2-(methylamino)ethyl]-5-isoquinolinesulfonamide (IQS) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	32
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.8729
ΔG_strain (kcal/mol)	0.0223

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2378	0	1.2562
	2	2290	0.0223	0.9512
	3	1449	0.2933	2.6124
	4	785	0.6563	2.78
	5	608	0.8076	1.4952
	6	577	0.8386	1.644
	7	553	0.8637	1.3585
	8	508	0.9140	2.4471
	9	294	1.2379	2.2304

3D View

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