3-chloro-n-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[(4,5-dihydro-2-oxazolyl)methylamino]methyl]-2-thiophenecarboxamide (XLD) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	27
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9696
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1945	0	1.1453
	2	1674	0.0888	1.5799
	3	1327	0.2264	1.9522
	4	1204	0.2840	2.6897
	5	1009	0.3886	1.7836
	6	877	0.4716	2.7544
	7	736	0.5754	1.9964
	8	694	0.6102	2.1653
	9	448	0.8694	1.8355

3D View

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