%VERSION  VERSION_STAMP = V0001.000  DATE = 01/12/17  15:33:19                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
piperazine                                                                      
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      16       4      10       6      24       6      36      10       0       0
      86       1       6       6      10       4       6       3       4       0
       0       0       0       0       0       0       0       0      16       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
C1  C2  N1  C3  C4  N2  H1  H2  H3  H4  H5  H6  H7  H8  H9  H10 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  2.90463462E+00  2.90463462E+00 -1.48949080E+01  2.90463462E+00  2.90463462E+00
 -1.48949080E+01  6.25024890E-01  6.25024890E-01  6.25024890E-01  6.25024890E-01
  6.58553922E+00  6.25024890E-01  6.25024890E-01  6.25024890E-01  6.25024890E-01
  6.58553922E+00
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       6       6       7       6       6       7       1       1       1       1
       1       1       1       1       1       1
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.20100000E+01  1.20100000E+01  1.40100000E+01  1.20100000E+01  1.20100000E+01
  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       1       2       1       1       2       3       3       3       3
       4       3       3       3       3       4
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
      13      12      12      10       9       9       4       3       2       1
       2       3       2       2       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7       2       3       5       8       4       5
       6       9       7       8       9      10
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
MOL 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  3.20600000E+02  3.03100000E+02  3.35900000E+02  3.94100000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.47000000E+00  1.53500000E+00  1.09300000E+00  1.01800000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  6.40100000E+01  4.71300000E+01  6.61800000E+01  4.63600000E+01  4.93900000E+01
  3.91800000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.93557097E+00  1.91846674E+00  1.92649525E+00  1.92108473E+00  1.91846674E+00
  1.91200902E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  4.80000000E-01  3.00000000E-01  1.55555556E-01
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  3.00000000E+00  3.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  3.14159400E+00  0.00000000E+00  0.00000000E+00
%FLAG SCEE_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  1.20000000E+00  1.20000000E+00  1.20000000E+00
%FLAG SCNB_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 
  2.00000000E+00  2.00000000E+00  2.00000000E+00
%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  1.04308023E+06  9.95480466E+05  9.44293233E+05  6.78771368E+04  6.20665997E+04
  3.25969625E+03  2.56678134E+03  2.12601181E+03  5.94667300E+01  1.39982777E-01
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.75612247E+02  7.36907417E+02  8.01323529E+02  1.06076943E+02  1.13252061E+02
  1.43076527E+01  2.06278363E+01  2.09604198E+01  1.93248820E+00  9.37598976E-02
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       0      18       3       0      21       3       3      24       3       3
      27       3       6      30       4       9      33       3       9      36
       3      12      39       3      12      42       3      15      45       4
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0      15       1       0       3       2       3       6       1       6
       9       1       9      12       2      12      15       1
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
       0      15      45       2       0       3      24       4       0       3
      27       4       3       0      18       4       3       0      21       4
       3       6      30       2       6       3      24       5       6       3
      27       5       6       9      33       5       6       9      36       5
       9       6      30       2       9      12      39       4       9      12
      42       4      12       9      33       4      12       9      36       4
      12      15      45       2      15       0      18       5      15       0
      21       5      15      12      39       5      15      12      42       5
      18       0      21       6      24       3      27       6      33       9
      36       6      39      12      42       6
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
       0      15      12       1       0       3       6       3       3       0
      15       3       3       6       9       1       6       9      12       3
       9      12      15       3
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0      15      12      39       2       0      15      12      42       2
       0       3       6      30       2       3       0      15      45       2
       3       6       9      33       2       3       6       9      36       2
      18       0       3       6       3      21       0       3       6       3
       6       9      12      39       3       6       9      12      42       3
       9       6       3      24       2       9       6       3      27       2
       9      12      15      45       2      12       9       6      30       2
      18       0      15      12       2      21       0      15      12       2
      15       0       3      24       3      15       0       3      27       3
      15      12       9      33       3      15      12       9      36       3
      18       0      15      45       2      18       0       3      24       3
      18       0       3      27       3      21       0      15      45       2
      21       0       3      24       3      21       0       3      27       3
      24       3       6      30       2      27       3       6      30       2
      30       6       9      33       2      30       6       9      36       2
      33       9      12      39       3      33       9      12      42       3
      36       9      12      39       3      36       9      12      42       3
      39      12      15      45       2      42      12      15      45       2
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
       0      15      12       9       1       0      15     -12       9       2
       0       3      -6       9       1       0       3      -6       9       2
       3       0      15      12       1       3       0     -15      12       2
       3       6      -9      12       1       3       6      -9      12       2
      15       0       3       6       3       6       9     -12      15       3
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       5       6       7       8       9      10      11
      14      15      16       3       4       5       6       7       8       9
      10      11      12      13      16       4       5       6       7       8
       9      10      11      12      13      14      15       5       6       9
      10      11      12      13      14      15      16       6       7       8
      11      12      13      14      15      16       7       8       9      10
      12      13      14      15      16       8       9      10      16       9
      10      16      10      11      11      12      13      13      14      15
      14      15      15      16      16       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
c3  c3  n3  c3  c3  n3  h1  h1  h1  h1  hn  h1  h1  h1  h1  hn  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0
%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
modified Bondi radii (mbondi)                                                   
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.70000000E+00  1.70000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00
  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00  1.30000000E+00
  1.30000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  7.20000000E-01  7.20000000E-01  7.90000000E-01  7.20000000E-01  7.20000000E-01
  7.90000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01
%FLAG IPOL                                                                      
%FORMAT(1I8)                                                                    
       0
