Cocaine (COC) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.05
Number of clusters	19
Number of clusters representing 95%	4

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.3378
ΔG_strain (kcal/mol)	0

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	5652	0	0.3599
2	1987	0.6190	0.8491
3	1595	0.7491	0.8384
4	317	1.7060	0.3778

3D View