4-[3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid (156) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.06
Number of clusters	28
Number of clusters representing 95%	5

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.5395
ΔG_strain (kcal/mol)	0.0361

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	4274	0	1.6362
2	4021	0.0361	0.2232
3	825	0.9741	0.8369
4	403	1.3983	2.4669
5	370	1.4489	1.5196

3D View