(2s)-1-(9h-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol (CAU) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	33
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.8019
ΔG_strain (kcal/mol)	1.2318

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3819	0	1.4947
2	2574	0.2336	1.6633
3	1661	0.4930	1.822
4	562	1.1347	2.541
5	477	1.2318	1.2123
6	386	1.3572	1.3932

3D View