3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid (ZST) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.065
Number of clusters	23
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1987
ΔG_strain (kcal/mol)	0.2010

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1855	0	1.4553
	2	1604	0.0860	2.0648
	3	1321	0.2010	1.1825
	4	1255	0.2313	2.2062
	5	1094	0.3127	2.1818
	6	1033	0.3466	1.7441
	7	1021	0.3535	1.3002
	8	808	0.4921	2.4236

3D View

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