6-[hydroxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalen-2-yl)-methyl]-naphtalene-2-carboxylic acid (184) 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	25
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

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

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2197	0	2.2231
	2	1717	0.1459	2.1374
	3	1486	0.2315	1.1799
	4	1428	0.2551	1.4883
	5	919	0.5161	1.8499
	6	750	0.6364	2.6566
	7	485	0.8946	1.0627
	8	451	0.9376	2.3501
	9	370	1.0548	1.7756
	10	198		0.484

3D View

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