* LIGAND DATABASE FILE (OPLS2005)
*
001     111   114    221    364     677
    1     0 S   NP   _N1_     1    28.90699    96.71947   -19.35379
    2     1 S   H    _HN1     2     1.02951    90.22772    46.44362
    3     1 S   H    _H1_     3     1.02842    43.43689   161.20557
    4     1 S   H    _H2_     4     1.02778    76.04602   -62.47426
    5     1 S   CT   _CA1     5     1.50229   152.34658  -174.16854
    6     5 S   HC   _HA1     6     1.09570   105.08492    41.44477
    7     5 S   CO3  _C1_     7     1.53971   112.53040   -78.34912
    8     7 S   O2Z  _O11     8     1.26415   115.12465   -33.41302
    9     7 S   O2Z  _O12     9     1.26227   115.05233   145.64094
   10     5 S   CT   _CB1    10     1.53195   107.35145   159.37201
   11    10 S   HC   HB11    11     1.09815   109.51751   -46.82713
   12    10 S   HC   HB12    12     1.09799   110.18957    69.73742
   13    10 S   CT   _CG1    13     1.53026   112.83963  -167.88301
   14    13 S   HC   HG11    14     1.09516   110.22318   -61.48497
   15    13 S   HC   HG12    15     1.09631   110.11966    57.57167
   16    13 S   C    _CD1    16     1.51972   112.50225   177.87376
   17    16 S   O    _OE1    17     1.22698   123.23804   -10.74836
   18    16 S   N    _N2_    18     1.38625   111.56009   169.56532
   19    18 S   H    _HN2    19     1.01603   118.73513     1.47326
   20    18 S   CT1  _CA2    20     1.46403   123.94190  -176.28469
   21    20 S   HC   _HA2    21     1.09734   109.26376   -21.04732
   22    20 S   C    _C2_    22     1.53456   107.82297  -136.62114
   23    22 S   O    _O2_    23     1.22981   122.41519  -144.61124
   24    20 S   CT   _CB2    32     1.53929   111.24789   101.45909
   25    24 S   HC   HB21    33     1.09271   109.08418    50.13641
   26    24 S   HC   HB22    34     1.09435   110.36246   168.82241
   27    22 S   N    _N3_    24     1.38560   113.18536    42.66363
   28    27 S   H    _HN3    25     1.01543   118.87897    -0.56232
   29    24 S   S    _SG2    35     1.82930   111.09945   -72.62849
   30    27 S   CT   _CA3    26     1.45467   123.55260   175.24671
   31    30 S   HC   HA31    27     1.09515   109.34227    21.63329
   32    30 S   HC   HA32    28     1.09497   107.07009   138.66119
   33    29 S   CT   _C20    36     1.88667   104.69949   156.27586
   34    30 S   CO3  _C3_    29     1.52933   113.14941  -101.92482
   35    34 S   O2Z  _O31    30     1.26402   115.44340   -42.77421
   36    34 S   O2Z  _O32    31     1.26361   114.95728   138.18965
   37    33 S   CT   _C6_    37     1.55165   110.38472    37.86357
   38    37 S   HC   _H35    38     1.09275   113.31649   -54.82314
   39    37 S   HC   _H36    39     1.09675   111.37333  -172.78713
   40    33 S   CT   _C15    55     1.62000   106.10860   157.07091
   41    40 S   HC   _H51    56     1.09690   108.15861    34.98636
   42    37 S   CO4  _C4_    40     1.50399   113.26021    71.09991
   43    42 S   O    _O28    41     1.22741   122.17545  -120.44305
   44    40 S   CT   _C8_    57     1.55129   110.06898   146.69586
   45    44 S   HC   _H39    58     1.09380   111.25316  -178.96827
   46    44 S   HC   _H40    59     1.09637   109.50356    63.98862
   47    42 S   CT   _C13    42     1.51300   114.00486    61.79954
   48    47 S   HC   _H49    43     1.10013   106.07419    52.71057
   49    44 S   CT   _C10    60     1.54403   114.60044   -60.33510
   50    49 S   HC   _H43    61     1.09710   107.48271   154.16591
   51    49 S   HC   _H44    62     1.09719   107.97026   -92.65848
   52    47 S   CT   _C7_    44     1.52727   112.19940   169.01703
   53    52 S   HC   _H37    45     1.09469   112.63094    58.78797
   54    52 S   HC   _H38    46     1.09692   109.46735   -60.02377
   55    49 S   CT   _C17    63     1.54281   114.83816    30.13237
   56    52 S   CO4  _C5_    47     1.51099   110.74398  -179.22874
   57    56 S   O    _O29    48     1.23230   120.91214   140.73464
   58    55 S   CT   _C16    64     1.57725   113.49688   140.67607
   59    58 S   HC   _H52    65     1.09876   107.77502   -40.86472
   60    55 S   CT   _C21   102     1.54950   109.84244   -96.59792
   61    60 S   HC   _H53   103     1.09403   112.32179  -179.86583
   62    60 S   HC   _H54   104     1.08920   113.41351    57.96830
   63    60 S   HC   _H55   105     1.09471   111.29332   -60.00842
   64    56 S   CT   _C14    49     1.51849   118.04808   -45.17889
   65    64 S   HC   _H50    50     1.09673   108.07235   157.93344
   66    58 S   CT   _C9_    66     1.55002   103.13878  -153.80216
   67    66 S   HC   _H41    67     1.09548   112.06197  -102.67846
   68    66 S   HC   _H42    68     1.09598   110.22861   137.62684
   69    58 S   CT   _C28    75     1.55651   119.17704    80.86863
   70    69 S   HC   _H72    76     1.09648   108.42543    55.21870
   71    64 S   CT   _C12    51     1.53443   112.50052    38.88387
   72    71 S   HC   _H47    52     1.09642   104.66528    76.34337
   73    71 S   HC   _H48    53     1.09713   109.58481  -168.19937
   74    66 S   CT   _C11    69     1.53582   107.50837    16.88727
   75    74 S   HC   _H45    70     1.09504   110.24229   133.86382
   76    74 S   HC   _H46    71     1.08941   107.32522  -108.87751
   77    69 S   CT   _C23    77     1.53609   112.07262   -61.74493
   78    77 S   HC   _H59    78     1.09472   111.49761   -52.71785
   79    77 S   HC   _H60    79     1.09229   111.42912    67.89601
   80    77 S   HC   _H61    80     1.09495   111.40728  -173.45653
   81    69 S   CT   _C29    81     1.55798   113.06304   172.14210
   82    81 S   HC   _H73    82     1.09477   110.04956   -53.46213
   83    64 S   OH   _O30   110     1.41368   109.40762   -85.47222
   84    83 S   HO   _H74   111     0.97306   107.53034   -63.28075
   85    47 S   CT   _C18    54     1.54311   108.90856   -64.19086
   86    33 S   CT   _C19    72     1.59607   110.77699   -83.64806
   87    81 S   CT   _C26    83     1.53732   114.60183    69.45848
   88    87 S   HC   _H68    84     1.09499   109.42924    65.55650
   89    87 S   HC   _H69    85     1.09320   109.62060   -52.86008
   90    81 S   OH   _O34   100     1.43182   108.71375  -168.98563
   91    90 S   HO   _H76   101     0.97600   106.82925    63.56598
   92    86 S   OH   _O33    73     1.45584   107.71508   157.93128
   93    92 S   HO   _H75    74     0.97220   108.73492   -84.46810
   94    87 S   CT   _C27    86     1.53617   111.70635  -174.28272
   95    94 S   HC   _H70    87     1.09878   109.13999    55.57475
   96    94 S   HC   _H71    88     1.09839   109.56437   -58.75888
   97    85 S   CT   _C22   106     1.55555   110.76226   -68.20313
   98    97 S   HC   _H56   107     1.09071   112.58111    54.32687
   99    97 S   HC   _H57   108     1.09105   113.30248   -64.01840
  100    97 S   HC   _H58   109     1.09567   110.94667   175.95794
  101    94 S   CT   _C30    89     1.54221   115.48351   178.31391
  102   101 S   CT   _C24    90     1.53016   112.22992    62.28934
  103   102 S   HC   _H62    91     1.09585   110.75932    54.39701
  104   102 S   HC   _H63    92     1.09627   110.82266   172.14862
  105   102 S   HC   _H64    93     1.09410   112.15608   -67.13091
  106   101 S   CT   _C25    94     1.53037   112.25443   -62.97692
  107   106 S   HC   _H65    95     1.09586   110.76257   -54.17707
  108   106 S   HC   _H66    96     1.09629   110.80831  -171.91114
  109   106 S   HC   _H67    97     1.09401   112.20896    67.37964
  110   101 S   OH   _O35    98     1.43455   106.25174   179.69162
  111   110 S   HO   _H77    99     0.97237   108.07611  -179.81337
  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  13   5   4   3
  25   2   1   1  15   6   5  24   9  11   4  13   6   5  15   7
  15   5   4  10   5   4  19   9   4  23  10   8   3   2   1   8
   6  11   6   5  15   8   9   4   3   5   3   2   7   3   2   1
  10   6   2   1   5   2  11   6   5   2   1   1   1  13   5   4
   3   2   1   1  10   9   4   3   2   5   3   2   1   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    40    86    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    42    85    40    41    44    55    74    86    92  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    43    47    71    85    40    41    44    45    46    49    55    58    66    74    75    76    86    92    93    60    97  
   35    36  
   36  
    0  
   38    39    42    43    47    48    52    85    40    41    44    55    74    86    92  
   39    42    43    47    40    86  
   42    43    47    40    86  
   41    44    45    46    49    50    51    55    74    86    92    97    98    99   100    42    47    48    52    64    71    72    73    85  
   44    45    46    49    86    97    47    71    85  
   43    47    48    52    53    54    56    71    85    86    97  
   47    48    52    85  
   45    46    49    50    51    55    58    86    60    97    47    71    85  
   46    49    50    51    55    85  
   49    50    51    55    85  
   48    52    53    54    56    57    64    71    72    73    85    97    98    99   100  
   52    53    54    56    71    85    97  
   50    51    55    58    59    66    74    86    92    69    60    61    62    63    85  
   51    55    58    86    60  
   55    58    86    60  
   53    54    56    57    64    65    71    85    97    83  
   54    56    57    64    85  
   56    57    64    85  
   58    59    66    67    68    74    75    76    86    92    93    69    70    77    81    60    61    62    63  
   57    64    65    71    72    73    85    83    84  
   64    65    71    83  
   59    66    67    68    74    75    76    86    92    69    70    77    78    79    80    81    82    87    90    60    61    62    63  
   66    67    68    74    86    69    70    77    81    60  
   61    62    63    66    69    74    86    92  
   62    63    86  
   63    86  
   86  
   65    71    72    73    85    97    83    84  
   71    72    73    85    83    84  
   67    68    74    75    76    86    92    69    70    77    81  
   68    74    75    76    86    69  
   74    75    76    86    69  
   70    77    78    79    80    81    82    87    88    89    94    90    91    74    86  
   77    78    79    80    81    82    87    90  
   72    73    85    97    98    99   100    83    84  
   73    85    97    83  
   85    97    83  
   75    76    86    92    93  
   76    86    92  
   86    92  
   78    79    80    81    82    87    90  
   79    80    81  
   80    81  
   81  
   82    87    88    89    94    95    96   101    90    91  
   87    88    89    94    90    91  
   84    85  
    0  
   86    97    98    99   100  
   92    93  
   88    89    94    95    96   101   102   106   110    90    91  
   89    94    95    96   101    90  
   94    95    96   101    90  
   91    94  
    0  
   93  
    0  
   95    96   101   102   103   104   105   106   107   108   109   110   111  
   96   101   102   106   110  
  101   102   106   110  
   98    99   100  
   99   100  
  100  
    0  
  102   103   104   105   106   107   108   109   110   111  
  103   104   105   106   107   108   109   110   111  
  104   105   106   110  
  105   106   110  
  106   110  
  107   108   109   110   111  
  108   109   110  
  109   110  
  110  
  111  
    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  -0.335000   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   0.167500   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   44   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.060000   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   56   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   84   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   85   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   86   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   87   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   90   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   91   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   92   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   93   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   94   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   95   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   96   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   97   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   98   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   99   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  100   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  101   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
  102   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  103   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  104   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  105   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  106   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  107   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  108   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  109   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  110   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
  111   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
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   268.000  1.529
   33    40   268.000  1.529
   33    86   268.000  1.529
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    42   317.000  1.522
   42    43   570.000  1.229
   42    47   317.000  1.522
   47    48   340.000  1.090
   47    52   268.000  1.529
   47    85   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    56   317.000  1.522
   56    57   570.000  1.229
   56    64   317.000  1.522
   64    65   340.000  1.090
   64    71   268.000  1.529
   64    83   320.000  1.410
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    85   268.000  1.529
   85    40   268.000  1.529
   85    97   268.000  1.529
   40    41   340.000  1.090
   40    44   268.000  1.529
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    55   268.000  1.529
   55    58   268.000  1.529
   55    86   268.000  1.529
   55    60   268.000  1.529
   58    59   340.000  1.090
   58    66   268.000  1.529
   58    69   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    74   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    86   268.000  1.529
   86    92   320.000  1.410
   92    93   553.000  0.945
   69    70   340.000  1.090
   69    77   268.000  1.529
   69    81   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   81    82   340.000  1.090
   81    87   268.000  1.529
   81    90   320.000  1.410
   87    88   340.000  1.090
   87    89   340.000  1.090
   87    94   268.000  1.529
   94    95   340.000  1.090
   94    96   340.000  1.090
   94   101   268.000  1.529
  101   102   268.000  1.529
  101   106   268.000  1.529
  101   110   320.000  1.410
  102   103   340.000  1.090
  102   104   340.000  1.090
  102   105   340.000  1.090
  106   107   340.000  1.090
  106   108   340.000  1.090
  106   109   340.000  1.090
  110   111   553.000  0.945
   90    91   553.000  0.945
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    63   340.000  1.090
   97    98   340.000  1.090
   97    99   340.000  1.090
   97   100   340.000  1.090
   83    84   553.000  0.945
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  111.63000
   29    33    40    75.00000  111.63000
   29    33    86    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    42    63.00000  111.10000
   33    40    85    58.35000  112.70000
   33    40    41    37.50000  110.70000
   33    40    44    58.35000  112.70000
   33    86    55    58.35000  112.70000
   33    86    74    58.35000  112.70000
   33    86    92    50.00000  109.50000
   37    42    43    80.00000  120.40000
   37    42    47    70.00000  116.00000
   39    37    38    33.00000  107.80000
   42    37    38    35.00000  109.50000
   42    37    39    35.00000  109.50000
   42    47    48    35.00000  109.50000
   42    47    52    63.00000  111.10000
   42    47    85    63.00000  111.10000
   47    42    43    80.00000  120.40000
   47    52    53    37.50000  110.70000
   47    52    54    37.50000  110.70000
   47    52    56    63.00000  111.10000
   47    85    71    58.35000  112.70000
   47    85    40    58.35000  112.70000
   47    85    97    58.35000  112.70000
   52    47    48    37.50000  110.70000
   52    56    57    80.00000  120.40000
   52    56    64    70.00000  116.00000
   54    52    53    33.00000  107.80000
   56    52    53    35.00000  109.50000
   56    52    54    35.00000  109.50000
   56    64    65    35.00000  109.50000
   56    64    71    63.00000  111.10000
   56    64    83    90.00000  109.61100
   64    56    57    80.00000  120.40000
   64    71    72    37.50000  110.70000
   64    71    73    37.50000  110.70000
   64    71    85    58.35000  112.70000
   64    83    84    55.00000  108.50000
   71    64    65    37.50000  110.70000
   71    85    40    58.35000  112.70000
   71    85    97    58.35000  112.70000
   73    71    72    33.00000  107.80000
   85    47    48    37.50000  110.70000
   85    47    52    58.35000  112.70000
   85    71    72    37.50000  110.70000
   85    71    73    37.50000  110.70000
   85    40    41    37.50000  110.70000
   85    40    44    58.35000  112.70000
   85    97    98    37.50000  110.70000
   85    97    99    37.50000  110.70000
   85    97   100    37.50000  110.70000
   40    33    37    58.35000  112.70000
   40    44    45    37.50000  110.70000
   40    44    46    37.50000  110.70000
   40    44    49    58.35000  112.70000
   44    40    41    37.50000  110.70000
   44    49    50    37.50000  110.70000
   44    49    51    37.50000  110.70000
   44    49    55    58.35000  112.70000
   46    44    45    33.00000  107.80000
   49    44    45    37.50000  110.70000
   49    44    46    37.50000  110.70000
   49    55    58    58.35000  112.70000
   49    55    86    58.35000  112.70000
   49    55    60    58.35000  112.70000
   51    49    50    33.00000  107.80000
   55    49    50    37.50000  110.70000
   55    49    51    37.50000  110.70000
   55    58    59    37.50000  110.70000
   55    58    66    58.35000  112.70000
   55    58    69    58.35000  112.70000
   55    86    74    58.35000  112.70000
   55    86    92    50.00000  109.50000
   55    60    61    37.50000  110.70000
   55    60    62    37.50000  110.70000
   55    60    63    37.50000  110.70000
   58    66    67    37.50000  110.70000
   58    66    68    37.50000  110.70000
   58    66    74    58.35000  112.70000
   58    69    70    37.50000  110.70000
   58    69    77    58.35000  112.70000
   58    69    81    58.35000  112.70000
   66    58    59    37.50000  110.70000
   66    74    75    37.50000  110.70000
   66    74    76    37.50000  110.70000
   66    74    86    58.35000  112.70000
   68    66    67    33.00000  107.80000
   74    66    67    37.50000  110.70000
   74    66    68    37.50000  110.70000
   74    86    92    50.00000  109.50000
   76    74    75    33.00000  107.80000
   86    33    37    58.35000  112.70000
   86    33    40    58.35000  112.70000
   86    55    58    58.35000  112.70000
   86    74    75    37.50000  110.70000
   86    74    76    37.50000  110.70000
   86    92    93    55.00000  108.50000
   69    58    59    37.50000  110.70000
   69    58    66    58.35000  112.70000
   69    77    78    37.50000  110.70000
   69    77    79    37.50000  110.70000
   69    77    80    37.50000  110.70000
   69    81    82    37.50000  110.70000
   69    81    87    58.35000  112.70000
   69    81    90    50.00000  109.50000
   77    69    70    37.50000  110.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   81    69    70    37.50000  110.70000
   81    69    77    58.35000  112.70000
   81    87    88    37.50000  110.70000
   81    87    89    37.50000  110.70000
   81    87    94    58.35000  112.70000
   81    90    91    55.00000  108.50000
   87    81    82    37.50000  110.70000
   87    94    95    37.50000  110.70000
   87    94    96    37.50000  110.70000
   87    94   101    58.35000  112.70000
   89    87    88    33.00000  107.80000
   94    87    88    37.50000  110.70000
   94    87    89    37.50000  110.70000
   94   101   102    58.35000  112.70000
   94   101   106    58.35000  112.70000
   94   101   110    50.00000  109.50000
   96    94    95    33.00000  107.80000
  101    94    95    37.50000  110.70000
  101    94    96    37.50000  110.70000
  101   102   103    37.50000  110.70000
  101   102   104    37.50000  110.70000
  101   102   105    37.50000  110.70000
  101   106   107    37.50000  110.70000
  101   106   108    37.50000  110.70000
  101   106   109    37.50000  110.70000
  101   110   111    55.00000  108.50000
  104   102   103    33.00000  107.80000
  105   102   103    33.00000  107.80000
  105   102   104    33.00000  107.80000
  106   101   102    58.35000  112.70000
  108   106   107    33.00000  107.80000
  109   106   107    33.00000  107.80000
  109   106   108    33.00000  107.80000
  110   101   102    50.00000  109.50000
  110   101   106    50.00000  109.50000
   90    81    82    35.00000  109.50000
   90    81    87    50.00000  109.50000
   60    55    58    58.35000  112.70000
   60    55    86    58.35000  112.70000
   62    60    61    33.00000  107.80000
   63    60    61    33.00000  107.80000
   63    60    62    33.00000  107.80000
   97    85    40    58.35000  112.70000
   99    97    98    33.00000  107.80000
  100    97    98    33.00000  107.80000
  100    97    99    33.00000  107.80000
   83    64    65    35.00000  109.50000
   83    64    71    50.00000  109.50000
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
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   66    58    69    77   0.56750  1.0 1.0
   66    58    69    77  -0.07550 -1.0 2.0
   66    58    69    77   0.20000  1.0 3.0
   66    58    69    81   0.56750  1.0 1.0
   66    58    69    81  -0.07550 -1.0 2.0
   66    58    69    81   0.20000  1.0 3.0
   66    74    86    33   0.56750  1.0 1.0
   66    74    86    33  -0.07550 -1.0 2.0
   66    74    86    33   0.20000  1.0 3.0
   66    74   -86    55   0.56750  1.0 1.0
   66    74   -86    55  -0.07550 -1.0 2.0
   66    74   -86    55   0.20000  1.0 3.0
   66    74    86    92   0.86500  1.0 1.0
   66    74    86    92  -0.17500 -1.0 2.0
   66    74    86    92   0.20800  1.0 3.0
   67    66    74    75   0.15000  1.0 3.0
   67    66    74    76   0.15000  1.0 3.0
   67    66    74    86   0.15000  1.0 3.0
   68    66    74    75   0.15000  1.0 3.0
   68    66    74    76   0.15000  1.0 3.0
   68    66    74    86   0.15000  1.0 3.0
   74    86    92    93  -0.11600  1.0 1.0
   74    86    92    93  -0.09450 -1.0 2.0
   74    86    92    93   0.21250  1.0 3.0
   75    74    86    33   0.15000  1.0 3.0
   75    74    86    55   0.15000  1.0 3.0
   75    74    86    92   0.23400  1.0 3.0
   76    74    86    33   0.15000  1.0 3.0
   76    74    86    55   0.15000  1.0 3.0
   76    74    86    92   0.23400  1.0 3.0
   86    33    37    38   0.15000  1.0 3.0
   86    33    37    39   0.15000  1.0 3.0
   86    33    37    42  -0.95700  1.0 1.0
   86    33    37    42  -0.18200 -1.0 2.0
   86    33    37    42   0.29450  1.0 3.0
   86    33    40    85   0.56750  1.0 1.0
   86    33    40    85  -0.07550 -1.0 2.0
   86    33    40    85   0.20000  1.0 3.0
   86    33    40    41   0.15000  1.0 3.0
   86    33   -40    44   0.56750  1.0 1.0
   86    33   -40    44  -0.07550 -1.0 2.0
   86    33   -40    44   0.20000  1.0 3.0
   86    55    58    59   0.15000  1.0 3.0
   86    55   -58    66   0.56750  1.0 1.0
   86    55   -58    66  -0.07550 -1.0 2.0
   86    55   -58    66   0.20000  1.0 3.0
   86    55    58    69   0.56750  1.0 1.0
   86    55    58    69  -0.07550 -1.0 2.0
   86    55    58    69   0.20000  1.0 3.0
   86    55    60    61   0.15000  1.0 3.0
   86    55    60    62   0.15000  1.0 3.0
   86    55    60    63   0.15000  1.0 3.0
   69    58    66    67   0.15000  1.0 3.0
   69    58    66    68   0.15000  1.0 3.0
   69    58    66    74   0.56750  1.0 1.0
   69    58    66    74  -0.07550 -1.0 2.0
   69    58    66    74   0.20000  1.0 3.0
   69    81    87    88   0.15000  1.0 3.0
   69    81    87    89   0.15000  1.0 3.0
   69    81    87    94   0.56750  1.0 1.0
   69    81    87    94  -0.07550 -1.0 2.0
   69    81    87    94   0.20000  1.0 3.0
   69    81    90    91  -0.11600  1.0 1.0
   69    81    90    91  -0.09450 -1.0 2.0
   69    81    90    91   0.21250  1.0 3.0
   70    69    77    78   0.15000  1.0 3.0
   70    69    77    79   0.15000  1.0 3.0
   70    69    77    80   0.15000  1.0 3.0
   70    69    81    82   0.15000  1.0 3.0
   70    69    81    87   0.15000  1.0 3.0
   70    69    81    90   0.23400  1.0 3.0
   77    69    81    82   0.15000  1.0 3.0
   77    69    81    87   0.56750  1.0 1.0
   77    69    81    87  -0.07550 -1.0 2.0
   77    69    81    87   0.20000  1.0 3.0
   77    69    81    90   0.86500  1.0 1.0
   77    69    81    90  -0.17500 -1.0 2.0
   77    69    81    90   0.20800  1.0 3.0
   81    69    77    78   0.15000  1.0 3.0
   81    69    77    79   0.15000  1.0 3.0
   81    69    77    80   0.15000  1.0 3.0
   81    87    94    95   0.15000  1.0 3.0
   81    87    94    96   0.15000  1.0 3.0
   81    87    94   101   0.56750  1.0 1.0
   81    87    94   101  -0.07550 -1.0 2.0
   81    87    94   101   0.20000  1.0 3.0
   82    81    87    88   0.15000  1.0 3.0
   82    81    87    89   0.15000  1.0 3.0
   82    81    87    94   0.15000  1.0 3.0
   82    81    90    91   0.19450  1.0 3.0
   87    81    90    91  -0.11600  1.0 1.0
   87    81    90    91  -0.09450 -1.0 2.0
   87    81    90    91   0.21250  1.0 3.0
   87    94   101   102   0.56750  1.0 1.0
   87    94   101   102  -0.07550 -1.0 2.0
   87    94   101   102   0.20000  1.0 3.0
   87    94   101   106   0.56750  1.0 1.0
   87    94   101   106  -0.07550 -1.0 2.0
   87    94   101   106   0.20000  1.0 3.0
   87    94   101   110   0.86500  1.0 1.0
   87    94   101   110  -0.17500 -1.0 2.0
   87    94   101   110   0.20800  1.0 3.0
   88    87    94    95   0.15000  1.0 3.0
   88    87    94    96   0.15000  1.0 3.0
   88    87    94   101   0.15000  1.0 3.0
   89    87    94    95   0.15000  1.0 3.0
   89    87    94    96   0.15000  1.0 3.0
   89    87    94   101   0.15000  1.0 3.0
   94   101   102   103   0.15000  1.0 3.0
   94   101   102   104   0.15000  1.0 3.0
   94   101   102   105   0.15000  1.0 3.0
   94   101   106   107   0.15000  1.0 3.0
   94   101   106   108   0.15000  1.0 3.0
   94   101   106   109   0.15000  1.0 3.0
   94   101   110   111  -0.11600  1.0 1.0
   94   101   110   111  -0.09450 -1.0 2.0
   94   101   110   111   0.21250  1.0 3.0
   95    94   101   102   0.15000  1.0 3.0
   95    94   101   106   0.15000  1.0 3.0
   95    94   101   110   0.23400  1.0 3.0
   96    94   101   102   0.15000  1.0 3.0
   96    94   101   106   0.15000  1.0 3.0
   96    94   101   110   0.23400  1.0 3.0
  102   101   106   107   0.15000  1.0 3.0
  102   101   106   108   0.15000  1.0 3.0
  102   101   106   109   0.15000  1.0 3.0
  102   101   110   111  -0.11600  1.0 1.0
  102   101   110   111  -0.09450 -1.0 2.0
  102   101   110   111   0.21250  1.0 3.0
  106   101   102   103   0.15000  1.0 3.0
  106   101   102   104   0.15000  1.0 3.0
  106   101   102   105   0.15000  1.0 3.0
  106   101   110   111  -0.11600  1.0 1.0
  106   101   110   111  -0.09450 -1.0 2.0
  106   101   110   111   0.21250  1.0 3.0
  110   101   102   103   0.23400  1.0 3.0
  110   101   102   104   0.23400  1.0 3.0
  110   101   102   105   0.23400  1.0 3.0
  110   101   106   107   0.23400  1.0 3.0
  110   101   106   108   0.23400  1.0 3.0
  110   101   106   109   0.23400  1.0 3.0
   90    81    87    88   0.23400  1.0 3.0
   90    81    87    89   0.23400  1.0 3.0
   90    81    87    94   0.86500  1.0 1.0
   90    81    87    94  -0.17500 -1.0 2.0
   90    81    87    94   0.20800  1.0 3.0
   60    55    58    59   0.15000  1.0 3.0
   60    55    58    66   0.56750  1.0 1.0
   60    55    58    66  -0.07550 -1.0 2.0
   60    55    58    66   0.20000  1.0 3.0
   60    55    58    69   0.56750  1.0 1.0
   60    55    58    69  -0.07550 -1.0 2.0
   60    55    58    69   0.20000  1.0 3.0
   60    55    86    33   0.56750  1.0 1.0
   60    55    86    33  -0.07550 -1.0 2.0
   60    55    86    33   0.20000  1.0 3.0
   60    55    86    74   0.56750  1.0 1.0
   60    55    86    74  -0.07550 -1.0 2.0
   60    55    86    74   0.20000  1.0 3.0
   60    55    86    92   0.86500  1.0 1.0
   60    55    86    92  -0.17500 -1.0 2.0
   60    55    86    92   0.20800  1.0 3.0
   97    85    40    33   0.56750  1.0 1.0
   97    85    40    33  -0.07550 -1.0 2.0
   97    85    40    33   0.20000  1.0 3.0
   97    85    40    41   0.15000  1.0 3.0
   97    85    40    44   0.56750  1.0 1.0
   97    85    40    44  -0.07550 -1.0 2.0
   97    85    40    44   0.20000  1.0 3.0
   83    64    71    72   0.23400  1.0 3.0
   83    64    71    73   0.23400  1.0 3.0
   83    64    71    85   0.86500  1.0 1.0
   83    64    71    85  -0.17500 -1.0 2.0
   83    64    71    85   0.20800  1.0 3.0
IPHI
    9     5     7     8  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
   36    30    34    35  10.50000 -1.0 2.0
   37    47    42    43  10.50000 -1.0 2.0
   52    64    56    57  10.50000 -1.0 2.0
END
