{2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.095
Number of clusters	45
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.9257
ΔG_strain (kcal/mol)	0.9767

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2014	0	2.23
	2	1458	0.1913	2.2846
	3	1457	0.1917	1.8819
	4	1379	0.2242	1.9919
	5	1155	0.3292	1.9526
	6	1092	0.3624	2.37
	7	394	0.9661	2.2405
	8	387	0.9767	1.3496
	9	315	1.0986	1.9371

3D View

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