%VERSION  VERSION_STAMP = V0001.000  DATE = 01/12/17  15:36:34                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
N,N-diethylethanamine                                                           
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      22       4      15       6      33       6      39      12       0       0
     108       1       6       6      12       4       7       3       4       0
       0       0       0       0       0       0       0       0      22       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
C1  C2  N1  C3  C4  C5  C6  H1  H2  H3  H4  H5  H6  H7  H8  H9  H10 H11 H12 H13 
H14 H15 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
 -1.73840742E+00  2.93196807E+00 -1.31273449E+01  2.93196807E+00 -1.73840742E+00
  2.93196807E+00 -1.73840742E+00  6.88802940E-01  6.88802940E-01  6.88802940E-01
  5.57602380E-01  5.57602380E-01  5.57602380E-01  5.57602380E-01  6.88802940E-01
  6.88802940E-01  6.88802940E-01  5.57602380E-01  5.57602380E-01  6.88802940E-01
  6.88802940E-01  6.88802940E-01
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       6       6       7       6       6       6       6       1       1       1
       1       1       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
  1.20100000E+01  1.20100000E+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  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       1       1       3       3       3
       4       4       4       4       3       3       3       4       4       3
       3       3
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
       9      14      19      12       6      10       5       4       3       2
       1       1       4       3       2       1       1       4       3       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)                                                                 
  3.03100000E+02  3.37300000E+02  3.20600000E+02  3.35900000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.53500000E+00  1.09200000E+00  1.47000000E+00  1.09300000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  6.61800000E+01  4.63600000E+01  4.63700000E+01  6.40100000E+01  4.93900000E+01
  3.94300000E+01  3.91800000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.92649525E+00  1.92108473E+00  1.92073567E+00  1.93557097E+00  1.91846674E+00
  1.89106506E+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  9.71708117E+04  8.96776989E+04
  7.51607703E+03  6.78771368E+04  6.20665997E+04  4.98586848E+03  3.25969625E+03
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.75612247E+02  7.36907417E+02  8.01323529E+02  1.26919150E+02  1.36131731E+02
  2.17257828E+01  1.06076943E+02  1.13252061E+02  1.76949863E+01  1.43076527E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       0      21       2       0      24       2       0      27       2       3
      30       4       3      33       4       9      36       4       9      39
       4      12      42       2      12      45       2      12      48       2
      15      51       4      15      54       4      18      57       2      18
      60       2      18      63       2
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0       3       1       3       6       3       6       9       3       6
      15       3       9      12       1      15      18       1
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
       0       3      30       2       0       3      33       2       3       0
      21       3       3       0      24       3       3       0      27       3
       6       3      30       5       6       3      33       5       6       9
      36       5       6       9      39       5       6      15      51       5
       6      15      54       5       9      12      42       3       9      12
      45       3       9      12      48       3      12       9      36       2
      12       9      39       2      15      18      57       3      15      18
      60       3      15      18      63       3      18      15      51       2
      18      15      54       2      21       0      24       6      21       0
      27       6      24       0      27       6      30       3      33       7
      36       9      39       7      42      12      45       6      42      12
      48       6      45      12      48       6      51      15      54       7
      57      18      60       6      57      18      63       6      60      18
      63       6
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
       0       3       6       1       3       6       9       4       3       6
      15       4       6       9      12       1       6      15      18       1
       9       6      15       4
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       3       6       9      36       2       3       6       9      39       2
       3       6      15      51       2       3       6      15      54       2
      21       0       3       6       3      24       0       3       6       3
      27       0       3       6       3       6       9      12      42       3
       6       9      12      45       3       6       9      12      48       3
       6      15      18      57       3       6      15      18      60       3
       6      15      18      63       3       9       6       3      30       2
       9       6       3      33       2       9       6      15      51       2
       9       6      15      54       2      15       6       3      30       2
      15       6       3      33       2      15       6       9      36       2
      15       6       9      39       2      21       0       3      30       3
      21       0       3      33       3      24       0       3      30       3
      24       0       3      33       3      27       0       3      30       3
      27       0       3      33       3      36       9      12      42       3
      36       9      12      45       3      36       9      12      48       3
      39       9      12      42       3      39       9      12      45       3
      39       9      12      48       3      51      15      18      57       3
      51      15      18      60       3      51      15      18      63       3
      54      15      18      57       3      54      15      18      60       3
      54      15      18      63       3
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
       0       3       6       9       1       0       3      -6       9       2
       0       3       6      15       1       0       3      -6      15       2
       3       6       9      12       1       3       6      -9      12       2
       3       6      15      18       1       3       6     -15      18       2
       9       6      15      18       1       9       6     -15      18       2
      12       9       6      15       1      12       9      -6      15       2
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       4       6       8       9      10      11      12       3
       4       5       6       7       8       9      10      11      12      13
      14      18      19       4       5       6       7       8       9      10
      11      12      13      14      15      16      17      18      19      20
      21      22       5       6       7      11      12      13      14      15
      16      17      18      19       6      13      14      15      16      17
       7      11      12      13      14      18      19      20      21      22
      18      19      20      21      22       9      10      11      12      10
      11      12      11      12      12       0      14      15      16      17
      15      16      17      16      17      17       0      19      20      21
      22      20      21      22      21      22      22       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  c3  c3  hc  hc  hc  h1  h1  h1  h1  hc  hc  hc  h1  h1  hc  
hc  hc  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA 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       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       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
  1.70000000E+00  1.70000000E+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  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
  7.20000000E-01  7.20000000E-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  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01
%FLAG IPOL                                                                      
%FORMAT(1I8)                                                                    
       0
