1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine (E20) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.07
Number of clusters	54
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.1821
ΔG_strain (kcal/mol)	1.5493

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3435	0	0.9934
	2	1618	0.4458	1.4265
	3	1528	0.4797	1.9293
	4	1201	0.6223	1.168
	5	829	0.8418	2.1535
	6	418	1.2473	1.6362
	7	314	1.4167	1.9445
	8	251	1.5493	0.5286
	9	245	1.5636	1.7379

3D View

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