[ moleculetype ] ;name nrexcl DRG 3 ; ; ; This file was generated by PRODRG version 280203 ; PRODRG written/copyrighted by Daan van Aalten ; ; Questions/comments to dava@davapc1.bioch.dundee.ac.uk ; ; When using this software in a publication, cite: ; D.M.F. van Aalten, R. Bywater, J.B.C. Findlay, ; M. Hendlich, R.W.W. Hooft and G. Vriend, ; PRODRG, a program for generating molecular topologies ; and unique molecular descriptors from coordinates ; of small molecules. ; Journal of Computer Aided Molecular Design (1996), 10, 255-262. ; ; [ atoms ] ; nr type resnr resid atom cgnr charge 1 CR61 1 DRG CAH 1 0.000 2 CR61 1 DRG CAI 2 0.000 3 CR61 1 DRG CAJ 3 0.000 4 CR61 1 DRG CAK 4 0.000 5 CR61 1 DRG CAL 5 0.000 6 CB 1 DRG CAG 6 0.000 7 CB 1 DRG CAB 7 0.000 8 CR61 1 DRG CAA 8 0.000 9 CR61 1 DRG CAF 9 0.000 10 CR61 1 DRG CAE 10 0.000 11 CB 1 DRG CAD 11 0.150 12 OA 1 DRG OAM 11 -0.548 13 HO 1 DRG HAA 11 0.398 14 CB 1 DRG CAC 12 0.150 15 OA 1 DRG OAN 12 -0.548 16 HO 1 DRG HAB 12 0.398 [ bonds ] ;ai aj fu c0 c1 1 2 1 0.139 4184000.0 0.139 4184000.0 ; CAH CAI 1 6 1 0.139 4184000.0 0.139 4184000.0 ; CAH CAG 2 3 1 0.139 4184000.0 0.139 4184000.0 ; CAI CAJ 3 4 1 0.139 4184000.0 0.139 4184000.0 ; CAJ CAK 4 5 1 0.139 4184000.0 0.139 4184000.0 ; CAK CAL 5 6 1 0.139 4184000.0 0.139 4184000.0 ; CAL CAG 6 7 1 0.139 4184000.0 0.139 4184000.0 ; CAG CAB 7 8 1 0.139 4184000.0 0.139 4184000.0 ; CAB CAA 7 14 1 0.139 4184000.0 0.139 4184000.0 ; CAB CAC 8 9 1 0.139 4184000.0 0.139 4184000.0 ; CAA CAF 9 10 1 0.139 4184000.0 0.139 4184000.0 ; CAF CAE 10 11 1 0.139 4184000.0 0.139 4184000.0 ; CAE CAD 11 12 1 0.136 3765600.0 0.136 3765600.0 ; CAD OAM 11 14 1 0.139 4184000.0 0.139 4184000.0 ; CAD CAC 12 13 1 0.100 3138000.0 0.100 3138000.0 ; OAM HAA 14 15 1 0.136 3765600.0 0.136 3765600.0 ; CAC OAN 15 16 1 0.100 3138000.0 0.100 3138000.0 ; OAN HAB [ pairs ] ;ai aj fu c0 c1 1 4 1 ; CAH CAI 1 8 1 ; CAH CAI 1 14 1 ; CAH CAI 2 5 1 ; CAH CAG 2 7 1 ; CAH CAG 3 6 1 ; CAI CAJ 4 7 1 ; CAJ CAK 5 8 1 ; CAK CAL 5 14 1 ; CAK CAL 6 9 1 ; CAL CAG 6 11 1 ; CAL CAG 6 15 1 ; CAL CAG 7 10 1 ; CAG CAB 7 12 1 ; CAG CAB 7 16 1 ; CAG CAB 8 11 1 ; CAB CAA 8 15 1 ; CAB CAA 9 12 1 ; CAB CAC 9 14 1 ; CAB CAC 10 13 1 ; CAA CAF 10 15 1 ; CAA CAF 11 16 1 ; CAF CAE 12 15 1 ; CAE CAD 13 14 1 ; CAD OAM [ angles ] ;ai aj ak fu c0 c1 2 1 6 1 120.0 418.4 120.0 418.4 ; CAI CAH CAG 1 2 3 1 120.0 418.4 120.0 418.4 ; CAH CAI CAJ 2 3 4 1 120.0 418.4 120.0 418.4 ; CAI CAJ CAK 3 4 5 1 120.0 418.4 120.0 418.4 ; CAJ CAK CAL 4 5 6 1 120.0 418.4 120.0 418.4 ; CAK CAL CAG 1 6 5 1 120.0 418.4 120.0 418.4 ; CAH CAG CAL 1 6 7 1 120.0 418.4 120.0 418.4 ; CAH CAG CAB 5 6 7 1 120.0 418.4 120.0 418.4 ; CAL CAG CAB 6 7 8 1 120.0 418.4 120.0 418.4 ; CAG CAB CAA 6 7 14 1 120.0 418.4 120.0 418.4 ; CAG CAB CAC 8 7 14 1 120.0 418.4 120.0 418.4 ; CAA CAB CAC 7 8 9 1 120.0 418.4 120.0 418.4 ; CAB CAA CAF 8 9 10 1 120.0 418.4 120.0 418.4 ; CAA CAF CAE 9 10 11 1 120.0 418.4 120.0 418.4 ; CAF CAE CAD 10 11 12 1 120.0 418.4 120.0 418.4 ; CAE CAD OAM 10 11 14 1 120.0 418.4 120.0 418.4 ; CAE CAD CAC 12 11 14 1 120.0 418.4 120.0 418.4 ; OAM CAD CAC 11 12 13 1 109.5 397.5 109.5 397.5 ; CAD OAM HAA 7 14 11 1 120.0 418.4 120.0 418.4 ; CAB CAC CAD 7 14 15 1 120.0 418.4 120.0 418.4 ; CAB CAC OAN 11 14 15 1 120.0 418.4 120.0 418.4 ; CAD CAC OAN 14 15 16 1 109.5 397.5 109.5 397.5 ; CAC OAN HAB [ dihedrals ] ;ai aj ak al fu c0 c1 m c0 c1 m 6 5 1 7 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAG CAL CAH CAB 7 8 6 14 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAB CAA CAG CAC 11 12 10 14 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAD OAM CAE CAC 14 15 7 11 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAC OAN CAB CAD 6 1 2 3 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAG CAH CAI CAJ 2 1 6 5 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAI CAH CAG CAL 1 2 3 4 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAH CAI CAJ CAK 2 3 4 5 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAI CAJ CAK CAL 3 4 5 6 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAJ CAK CAL CAG 4 5 6 1 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAK CAL CAG CAH 14 7 8 9 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAC CAB CAA CAF 8 7 14 11 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAA CAB CAC CAD 7 8 9 10 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAB CAA CAF CAE 8 9 10 11 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAA CAF CAE CAD 9 10 11 14 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAF CAE CAD CAC 10 11 14 7 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI CAE CAD CAC CAB 1 6 7 14 1 180.0 5.9 2 180.0 5.9 2 ; DI CAH CAG CAB CAC 10 11 12 13 1 180.0 7.1 2 180.0 7.1 2 ; DI CAE CAD OAM HAA 7 14 15 16 1 180.0 7.1 2 180.0 7.1 2 ; DI CAB CAC OAN HAB