* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    149    221     424
    1     0 S   NP   _N1_     1    31.52247   101.17296   -22.38597
    2     1 S   H    _HN1     2     1.02786   122.13775   163.83272
    3     1 S   H    _H1_     3     1.03318    98.84648   -79.43834
    4     1 S   H    _H2_     4     1.02800    15.09117   147.67664
    5     1 S   CT   _CA1     5     1.49974   106.32006    35.35030
    6     5 S   HC   _HA1     6     1.09256   104.33137  -161.79680
    7     5 S   CO3  _C1_     7     1.53643   113.25204    79.07393
    8     7 S   O2Z  _O11     8     1.26329   115.25152   -41.31642
    9     7 S   O2Z  _O12     9     1.26372   114.65208   138.05360
   10     5 S   CT   _CB1    10     1.53331   107.45031   -43.19681
   11    10 S   HC   HB11    11     1.09789   109.60875   -47.70615
   12    10 S   HC   HB12    12     1.09800   109.32437    68.65620
   13    10 S   CT   _CG1    13     1.53049   114.44964  -170.11996
   14    13 S   HC   HG11    14     1.09693   109.24206  -167.84315
   15    13 S   HC   HG12    15     1.09309   111.84385   -50.42037
   16    13 S   C    _CD1    16     1.51414   111.81341    73.92698
   17    16 S   O    _OE1    17     1.22877   121.57583    87.56349
   18    16 S   N    _N2_    18     1.38299   113.32150   -90.65406
   19    18 S   H    _HN2    19     1.01736   119.06549     1.51788
   20    18 S   CT1  _CA2    20     1.46340   123.41939   179.03126
   21    20 S   HC   _HA2    21     1.09746   109.14393    14.42359
   22    20 S   C    _C2_    22     1.53685   109.00810  -101.56726
   23    22 S   O    _O2_    23     1.23103   122.20001  -140.96020
   24    20 S   CT   _CB2    32     1.53498   111.35665   136.02285
   25    24 S   HC   HB21    33     1.09557   109.46841    59.49708
   26    24 S   HC   HB22    34     1.09492   110.19497   178.61478
   27    22 S   N    _N3_    24     1.38475   114.04582    46.06068
   28    27 S   H    _HN3    25     1.01520   119.65017     0.21029
   29    24 S   S    _SG2    35     1.82677   111.27206   -60.85862
   30    27 S   CT   _CA3    26     1.45418   123.02728   177.75702
   31    30 S   HC   HA31    27     1.09536   107.05962   -78.84565
   32    30 S   HC   HA32    28     1.09564   108.53131    37.64161
   33    29 S   CT   _C19    36     1.90883   100.67705  -178.18911
   34    30 S   CO3  _C3_    29     1.52946   114.54312   160.17611
   35    34 S   O2Z  _O31    30     1.26385   116.38570     4.45874
   36    34 S   O2Z  _O32    31     1.26417   114.43704  -175.06962
   37    33 S   CM   _C18    37     1.51877   102.78069    88.55871
   38    37 S   HC   _H13    38     1.08893   117.17876   -85.12530
   39    33 S   OS   _O35    79     1.44191   108.29561   -31.49131
   40    37 S   CMA  _C17    39     1.35017   124.65781    94.21456
   41    40 S   OM   _O36    40     1.26027   128.62455   178.09515
   42    39 S   CT   _C20    80     1.41958   118.34822   147.44164
   43    42 S   HC   _H14    81     1.09374   107.85437   162.13216
   44    42 S   HC   _H15    82     1.09209   112.96744    42.48401
   45    42 S   HC   _H16    83     1.09371   110.06566   -80.90037
   46    40 S   CM   _C16    41     1.48336   117.76322    -3.24667
   47    46 S   CM   _C15    42     1.35173   120.19747    17.97189
   48    47 S   HC   _H12    43     1.08771   118.16403   175.04113
   49    46 S   CT   _C21    71     1.52704   121.81710  -163.21731
   50    49 S   HC   _H17    72     1.09870   110.07100  -162.41635
   51    49 S   HC   _H18    73     1.09712   111.09862   -47.34979
   52    33 S   CT   _C14    44     1.60179   110.23047  -151.48152
   53    49 S   CM   _C22    74     1.50485   112.19250    78.59357
   54    53 S   HC   _H19    75     1.08722   117.29074    59.37301
   55    52 S   CM   _C5_    45     1.56376   110.35086    48.36983
   56    52 S   OS   _O37    66     1.45468   107.46599   166.08403
   57    53 S   CM   _C23    76     1.33812   124.05543  -121.32473
   58    57 S   HC   _H20    77     1.08435   120.53964  -179.82417
   59    57 S   HC   _H21    78     1.08457   121.41321     0.72253
   60    55 S   CM   _C6_    46     1.35277   123.21711  -109.27169
   61    60 S   HC   _H6_    47     1.08594   121.37128    -1.15437
   62    55 S   CT   _C4_    62     1.51830   115.62284    69.35270
   63    62 S   HC   _H3_    63     1.09414   110.47442   -81.13315
   64    62 S   HC   _H4_    64     1.09436   112.62965   158.14470
   65    62 S   HC   _H5_    65     1.09375   111.70756    39.50647
   66    56 S   CT   _C24    67     1.42340   117.42241   173.96814
   67    66 S   HC   _H22    68     1.09379   107.71262   170.83093
   68    66 S   HC   _H23    69     1.09308   112.03683    52.10703
   69    66 S   HC   _H24    70     1.09346   110.94389   -71.63377
   70    60 S   CA   _C7_    48     1.46863   125.74339   175.08590
   71    70 S   CA   _C8_    49     1.41055   119.65769   114.37813
   72    71 S   HA   _H7_    50     1.08789   120.25197    -1.00755
   73    71 S   CA   _C9_    51     1.39862   120.69445   179.21167
   74    73 S   HA   _H8_    52     1.08410   120.84971   179.73312
   75    73 S   CA   _C10    53     1.37938   117.79993    -0.35608
   76    75 S   CA   _C11    54     1.37486   121.73513    -0.11014
   77    70 S   CA   _C12    55     1.40330   120.28299   -67.14519
   78    77 S   HA   _H9_    56     1.08514   121.49398     1.00717
   79    76 S   OS   _O33    57     1.36033   112.39421  -179.61743
   80    79 S   CO   _C13    58     1.44123   101.00400    -0.69041
   81    80 S   HC   _H10    59     1.09613   108.71104  -120.00773
   82    80 S   HC   _H11    60     1.09601   108.66808   121.80811
   83    75 S   OS   _O34    61     1.36094   125.96635  -179.93439
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  18   2   1   1  11   5   9   9   3   4   2   1   1  11  11   4
   8   4   3  13   4   3  11   6   2   1   1  12   4   4   2   1
   1   3   2   1   1   9   8   4   7   3   8   7   4   1   4   3
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    52    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    47    52    55    56    39    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    41    46    47    48    52    55    60    62    56    66    39    42    43    44    45  
   35    36  
   36  
    0  
   38    40    41    46    47    52    55    56    49    39    42  
   40    41    46    52    39  
   42    43    44    45    40    47    52    55    56  
   41    46    47    48    52    49    50    51    53  
   46    47    49  
   43    44    45    52  
   44    45  
   45  
    0  
   47    48    52    55    56    49    50    51    53    54    57  
   48    52    55    60    62    56    66    49    50    51    53  
   52    55    56    49  
   50    51    53    54    57    58    59    52  
   51    53    54    57  
   53    54    57  
   55    60    61    70    62    63    64    65    56    66    67    68    69  
   54    57    58    59  
   57    58    59  
   60    61    70    71    77    62    63    64    65    56    66  
   66    67    68    69    60    62  
   58    59  
   59  
    0  
   61    70    71    72    73    76    77    78    62    63    64    65  
   70    71    77    62  
   63    64    65    70  
   64    65  
   65  
    0  
   67    68    69  
   68    69  
   69  
    0  
   71    72    73    74    75    76    77    78    79  
   72    73    74    75    76    77    78    83  
   73    74    75    77  
   74    75    76    77    79    80    83  
   75    76    83  
   76    77    78    79    80    81    82    83  
   77    78    79    80    81    82    83  
   78    79    80    83  
   79  
   80    81    82    83  
   81    82    83  
   82    83  
   83  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.316400   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.417900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.785200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.976300   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   47   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.338000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   54   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   56   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   57   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   58   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   59   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   61   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   72   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   73   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   74   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   75   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   76   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   77   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   78   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   79   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   83   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    52   268.000  1.529
   33    39   320.000  1.410
   37    38   340.000  1.080
   37    40   465.000  1.376
   40    41   745.000  1.250
   40    46   465.000  1.376
   46    47   549.000  1.340
   46    49   317.000  1.510
   47    48   340.000  1.080
   47    52   317.000  1.510
   52    55   317.000  1.510
   52    56   320.000  1.410
   55    60   549.000  1.340
   55    62   317.000  1.510
   60    61   340.000  1.080
   60    70   320.000  1.460
   70    71   469.000  1.400
   70    77   469.000  1.400
   71    72   367.000  1.080
   71    73   469.000  1.400
   73    74   367.000  1.080
   73    75   469.000  1.400
   75    76   469.000  1.400
   75    83   450.000  1.364
   76    77   469.000  1.400
   76    79   450.000  1.364
   77    78   367.000  1.080
   79    80   320.000  1.380
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   320.000  1.380
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   56    66   320.000  1.410
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    53   317.000  1.510
   53    54   340.000  1.080
   53    57   549.000  1.340
   57    58   340.000  1.080
   57    59   340.000  1.080
   39    42   320.000  1.410
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    52    75.00000  111.63000
   29    33    39    85.00000  114.68000
   33    37    38    35.00000  117.00000
   33    37    40    70.00000  124.00000
   33    52    47    70.00000  112.02700
   33    52    55    70.00000  112.02700
   33    52    56    50.00000  109.50000
   33    39    42    60.00000  109.50000
   37    40    41    65.00000  137.10300
   37    40    46    70.00000  123.01800
   40    37    38    40.00000  120.50800
   40    46    47    70.00000  117.34000
   40    46    49    70.00000  124.00000
   46    40    41    65.00000  137.10300
   46    47    48    35.00000  120.00000
   46    47    52    70.00000  124.00000
   46    49    50    35.00000  109.50000
   46    49    51    35.00000  109.50000
   46    49    53    70.00000  110.12100
   47    52    55    70.00000  110.12100
   47    52    56    85.00000  110.90400
   52    33    37    70.00000  112.02700
   52    47    48    35.00000  117.00000
   52    55    60    70.00000  124.00000
   52    55    62    65.00000  117.92700
   52    56    66    60.00000  109.50000
   55    60    61    35.00000  120.00000
   55    60    70    60.00000  123.20500
   55    62    63    35.00000  109.50000
   55    62    64    35.00000  109.50000
   55    62    65    35.00000  109.50000
   60    70    71    60.00000  120.93500
   60    70    77    60.00000  120.93500
   70    60    61    40.00000  117.26300
   70    71    72    35.00000  120.00000
   70    71    73    63.00000  120.00000
   70    77    76    63.00000  120.00000
   70    77    78    35.00000  120.00000
   71    73    74    35.00000  120.00000
   71    73    75    63.00000  120.00000
   73    71    72    35.00000  120.00000
   73    75    76    63.00000  120.00000
   73    75    83    70.00000  120.00000
   75    73    74    35.00000  120.00000
   75    76    77    63.00000  120.00000
   75    76    79    70.00000  120.00000
   75    83    80   100.00000  112.36700
   76    77    78    35.00000  120.00000
   76    79    80   100.00000  112.36700
   77    70    71    63.00000  120.00000
   79    76    77    70.00000  120.00000
   79    80    81    35.00000  109.50000
   79    80    82    35.00000  109.50000
   79    80    83    92.60000  111.55000
   82    80    81    33.00000  109.50000
   83    75    76    70.00000  120.00000
   83    80    81    35.00000  109.50000
   83    80    82    35.00000  109.50000
   62    55    60    70.00000  124.00000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   56    52    55    85.00000  110.90400
   56    66    67    35.00000  109.50000
   56    66    68    35.00000  109.50000
   56    66    69    35.00000  109.50000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   49    46    47    70.00000  124.00000
   49    53    54    35.00000  117.00000
   49    53    57    70.00000  124.00000
   51    49    50    33.00000  107.80000
   53    49    50    35.00000  109.50000
   53    49    51    35.00000  109.50000
   53    57    58    35.00000  120.00000
   53    57    59    35.00000  120.00000
   57    53    54    35.00000  120.00000
   59    57    58    35.00000  117.00000
   39    33    37    85.00000  110.90400
   39    33    52    50.00000  109.50000
   39    42    43    35.00000  109.50000
   39    42    44    35.00000  109.50000
   39    42    45    35.00000  109.50000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    52   0.01700  1.0 1.0
   24    29    33    52  -0.23550 -1.0 2.0
   24    29    33    52   0.21350  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.00000  1.0 1.0
   29    33    37    40   0.42700  1.0 1.0
   29    33    37    40  -0.70350 -1.0 2.0
   29    33    37    40  -0.43150  1.0 3.0
   29    33    52    47   0.56750  1.0 1.0
   29    33    52    47  -0.07550 -1.0 2.0
   29    33    52    47   0.20000  1.0 3.0
   29    33    52    55   0.56750  1.0 1.0
   29    33    52    55  -0.07550 -1.0 2.0
   29    33    52    55   0.20000  1.0 3.0
   29    33    52    56   0.56750  1.0 1.0
   29    33    52    56  -0.07550 -1.0 2.0
   29    33    52    56   0.20000  1.0 3.0
   29    33    39    42   0.14700  1.0 1.0
   29    33    39    42  -1.16150 -1.0 2.0
   29    33    39    42   0.48700  1.0 3.0
   33    37    40    41   7.00000 -1.0 2.0
   33    37    40    46   7.00000 -1.0 2.0
   33    52    55    60   0.09850  1.0 1.0
   33    52    55    60   0.15250 -1.0 2.0
   33    52    55    60  -0.50650  1.0 3.0
   33    52    55    62   0.46850  1.0 1.0
   33    52    55    62   0.08550 -1.0 2.0
   33    52    55    62   0.09800  1.0 3.0
   33    52    56    66   0.06250  1.0 1.0
   33    52    56    66  -0.01100 -1.0 2.0
   33    52    56    66   0.28050  1.0 3.0
   33    39    42    43   0.37050  1.0 3.0
   33    39    42    44   0.37050  1.0 3.0
   33    39    42    45   0.37050  1.0 3.0
   37    33    52    47   0.31000  1.0 1.0
   37    33    52    47   0.14700 -1.0 2.0
   37    33    52    47   0.07550  1.0 3.0
   37    33    52    55   0.31000  1.0 1.0
   37    33    52    55   0.14700 -1.0 2.0
   37    33    52    55   0.07550  1.0 3.0
   37    33    52    56   0.61850  1.0 1.0
   37    33    52    56  -0.22750 -1.0 2.0
   37    33    52    56   0.15300  1.0 3.0
   37    33    39    42  -0.77900  1.0 1.0
   37    33    39    42  -0.36900 -1.0 2.0
   37    33    39    42   0.40400  1.0 3.0
   37    40   -46    47   7.00000 -1.0 2.0
   37    40    46    49   7.00000 -1.0 2.0
   38    37    40    41   7.00000 -1.0 2.0
   38    37    40    46   7.00000 -1.0 2.0
   40    46    47    48   7.00000 -1.0 2.0
   40    46    47    52   7.00000 -1.0 2.0
   40    46    49    50   0.00000  1.0 1.0
   40    46    49    51   0.00000  1.0 1.0
   40    46    49    53  -0.28300  1.0 1.0
   40    46    49    53   0.26700 -1.0 2.0
   40    46    49    53  -0.63300  1.0 3.0
   41    40    46    47   7.00000 -1.0 2.0
   41    40    46    49   7.00000 -1.0 2.0
   46    47   -52    33   0.09850  1.0 1.0
   46    47   -52    33   0.15250 -1.0 2.0
   46    47   -52    33  -0.50650  1.0 3.0
   46    47    52    55  -0.28300  1.0 1.0
   46    47    52    55   0.26700 -1.0 2.0
   46    47    52    55  -0.63300  1.0 3.0
   46    47    52    56   0.39000  1.0 1.0
   46    47    52    56  -0.05800 -1.0 2.0
   46    47    52    56  -0.55150  1.0 3.0
   46    49    53    54   0.00000  1.0 1.0
   46    49    53    57  -0.28300  1.0 1.0
   46    49    53    57   0.26700 -1.0 2.0
   46    49    53    57  -0.63300  1.0 3.0
   47    46    49    50   0.00000  1.0 1.0
   47    46    49    51   0.00000  1.0 1.0
   47    46    49    53  -0.28300  1.0 1.0
   47    46    49    53   0.26700 -1.0 2.0
   47    46    49    53  -0.63300  1.0 3.0
   47    52    55    60  -0.28300  1.0 1.0
   47    52    55    60   0.26700 -1.0 2.0
   47    52    55    60  -0.63300  1.0 3.0
   47    52    55    62   0.09700  1.0 1.0
   47    52    55    62   0.15600 -1.0 2.0
   47    52    55    62  -0.50800  1.0 3.0
   47    52    56    66  -0.77900  1.0 1.0
   47    52    56    66  -0.36900 -1.0 2.0
   47    52    56    66   0.40400  1.0 3.0
   48    47    52    33   0.00000  1.0 1.0
   48    47    52    55   0.00000  1.0 1.0
   48    47    52    56   0.00000  1.0 1.0
   52    33    37    38   0.00000  1.0 1.0
   52    33   -37    40   0.09850  1.0 1.0
   52    33   -37    40   0.15250 -1.0 2.0
   52    33   -37    40  -0.50650  1.0 3.0
   52    33    39    42   0.06250  1.0 1.0
   52    33    39    42  -0.01100 -1.0 2.0
   52    33    39    42   0.28050  1.0 3.0
   52    55    60    61   7.00000 -1.0 2.0
   52    55    60    70   7.00000 -1.0 2.0
   52    55    62    63   0.34800  1.0 3.0
   52    55    62    64   0.34800  1.0 3.0
   52    55    62    65   0.34800  1.0 3.0
   52    56    66    67   0.37050  1.0 3.0
   52    56    66    68   0.37050  1.0 3.0
   52    56    66    69   0.37050  1.0 3.0
   55    52    56    66  -0.77900  1.0 1.0
   55    52    56    66  -0.36900 -1.0 2.0
   55    52    56    66   0.40400  1.0 3.0
   55    60    70    71   0.15800  1.0 1.0
   55    60    70    71   1.85350 -1.0 2.0
   55    60    70    71  -0.48700  1.0 3.0
   55    60    70    77   0.15800  1.0 1.0
   55    60    70    77   1.85350 -1.0 2.0
   55    60    70    77  -0.48700  1.0 3.0
   60    55    62    63   0.00000  1.0 1.0
   60    55    62    64   0.00000  1.0 1.0
   60    55    62    65   0.00000  1.0 1.0
   60    70    71    72   3.62500 -1.0 2.0
   60    70    71    73   3.62500 -1.0 2.0
   60    70    77    76   3.62500 -1.0 2.0
   60    70    77    78   3.62500 -1.0 2.0
   61    60    70    71   0.56550  1.0 3.0
   61    60    70    77   0.56550  1.0 3.0
   70    71    73    74   3.62500 -1.0 2.0
   70    71    73    75   3.62500 -1.0 2.0
   71    70    77    76   3.62500 -1.0 2.0
   71    70    77    78   3.62500 -1.0 2.0
   71    73   -75    76   3.62500 -1.0 2.0
   71    73    75    83   3.62500 -1.0 2.0
   72    71    73    74   3.62500 -1.0 2.0
   72    71    73    75   3.62500 -1.0 2.0
   73    75    76    77   3.62500 -1.0 2.0
   73    75    76    79   3.62500 -1.0 2.0
   73    75    83    80   1.63200 -1.0 2.0
   74    73    75    76   3.62500 -1.0 2.0
   74    73    75    83   3.62500 -1.0 2.0
   75    76   -77    70   3.62500 -1.0 2.0
   75    76    77    78   3.62500 -1.0 2.0
   75    76   -79    80   1.63200 -1.0 2.0
   76    75   -83    80   1.63200 -1.0 2.0
   76    79    80    81   0.08050  1.0 3.0
   76    79    80    82   0.08050  1.0 3.0
   76    79   -80    83  -0.25600  1.0 1.0
   76    79   -80    83  -0.40050 -1.0 2.0
   76    79   -80    83   0.34700  1.0 3.0
   77    70    71    72   3.62500 -1.0 2.0
   77    70   -71    73   3.62500 -1.0 2.0
   77    76    79    80   1.63200 -1.0 2.0
   79    76    77    70   3.62500 -1.0 2.0
   79    76    77    78   3.62500 -1.0 2.0
   79    80   -83    75  -0.25600  1.0 1.0
   79    80   -83    75  -0.40050 -1.0 2.0
   79    80   -83    75   0.34700  1.0 3.0
   81    80    83    75   0.08050  1.0 3.0
   82    80    83    75   0.08050  1.0 3.0
   83    75    76    77   3.62500 -1.0 2.0
   83    75   -76    79   3.62500 -1.0 2.0
   62    55    60    61   7.00000 -1.0 2.0
   62    55    60    70   7.00000 -1.0 2.0
   56    52    55    60   0.39000  1.0 1.0
   56    52    55    60  -0.05800 -1.0 2.0
   56    52    55    60  -0.55150  1.0 3.0
   56    52    55    62   0.09700  1.0 1.0
   56    52    55    62   0.15600 -1.0 2.0
   56    52    55    62  -0.50800  1.0 3.0
   49    46    47    48   7.00000 -1.0 2.0
   49    46    47    52   7.00000 -1.0 2.0
   49    53    57    58   7.00000 -1.0 2.0
   49    53    57    59   7.00000 -1.0 2.0
   50    49    53    54   0.33100  1.0 3.0
   50    49    53    57   0.00000  1.0 1.0
   51    49    53    54   0.33100  1.0 3.0
   51    49    53    57   0.00000  1.0 1.0
   54    53    57    58   7.00000 -1.0 2.0
   54    53    57    59   7.00000 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    40   0.39000  1.0 1.0
   39    33    37    40  -0.05800 -1.0 2.0
   39    33    37    40  -0.55150  1.0 3.0
   39    33    52    47   0.61850  1.0 1.0
   39    33    52    47  -0.22750 -1.0 2.0
   39    33    52    47   0.15300  1.0 3.0
   39    33    52    55   0.61850  1.0 1.0
   39    33    52    55  -0.22750 -1.0 2.0
   39    33    52    55   0.15300  1.0 3.0
   39    33    52    56   1.11900  1.0 1.0
   39    33    52    56  -1.16350 -1.0 2.0
   39    33    52    56  -0.34150  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   33    38    37    40   1.10000 -1.0 2.0
   46    41    40    37   1.10000 -1.0 2.0
   40    49    46    47   1.10000 -1.0 2.0
   52    48    47    46   1.10000 -1.0 2.0
   52    62    55    60  15.00000 -1.0 2.0
   70    61    60    55  15.00000 -1.0 2.0
   71    77    70    60   4.00000 -1.0 2.0
   73    72    71    70   1.10000 -1.0 2.0
   75    74    73    71   1.10000 -1.0 2.0
   76    83    75    73   4.00000 -1.0 2.0
   77    79    76    75   4.00000 -1.0 2.0
   76    78    77    70   1.10000 -1.0 2.0
   49    54    53    57  15.00000 -1.0 2.0
   58    59    57    53  15.00000 -1.0 2.0
END
