* LIGAND DATABASE FILE (OPLS2005)
*
001      90    90    161    234     466
    1     0 S   NP   _N1_     1    28.95434    93.02683   -22.14878
    2     1 S   H    _HN1     2     1.02976    97.88017    35.31947
    3     1 S   H    _H1_     3     1.02833    17.19697   158.58930
    4     1 S   H    _H2_     4     1.02775    97.92721   -74.53754
    5     1 S   CT   _CA1     5     1.50196   127.92437   158.97513
    6     5 S   HC   _HA1     6     1.09555   105.26789    58.86026
    7     5 S   CO3  _C1_     7     1.53859   112.34440   -61.50155
    8     7 S   O2Z  _O11     8     1.26378   114.96196   -39.93705
    9     7 S   O2Z  _O12     9     1.26237   115.00158   139.20921
   10     5 S   CT   _CB1    10     1.53050   107.37758   177.00644
   11    10 S   HC   HB11    11     1.09814   109.51963   -47.63494
   12    10 S   HC   HB12    12     1.09774   110.18254    68.91046
   13    10 S   CT   _CG1    13     1.53047   112.90736  -168.91843
   14    13 S   HC   HG11    14     1.09485   110.45863   -58.72700
   15    13 S   HC   HG12    15     1.09614   110.21586    60.28027
   16    13 S   C    _CD1    16     1.51889   111.73748   179.98022
   17    16 S   O    _OE1    17     1.22785   122.87023   -20.63428
   18    16 S   N    _N2_    18     1.38572   112.06980   160.67772
   19    18 S   H    _HN2    19     1.01598   119.12477    -1.00405
   20    18 S   CT1  _CA2    20     1.46276   123.40598   179.75134
   21    20 S   HC   _HA2    21     1.09743   109.26428   -13.37160
   22    20 S   C    _C2_    22     1.53444   108.28213  -128.89621
   23    22 S   O    _O2_    23     1.23017   122.26374  -146.23645
   24    20 S   CT   _CB2    32     1.53575   111.75462   108.74695
   25    24 S   HC   HB21    33     1.09442   109.54435    55.42430
   26    24 S   HC   HB22    34     1.09500   110.21180   174.43025
   27    22 S   N    _N3_    24     1.38519   113.36360    41.19467
   28    27 S   H    _HN3    25     1.01527   118.89010    -0.72874
   29    24 S   S    _SG2    35     1.82579   111.52224   -65.73570
   30    27 S   CT   _CA3    26     1.45445   123.47599   175.04378
   31    30 S   HC   HA31    27     1.09522   109.25315    24.02762
   32    30 S   HC   HA32    28     1.09496   107.11672   141.03722
   33    29 S   CT   _C23    36     1.83956   100.76564  -174.87776
   34    33 S   HC   _H3_    37     1.09696   106.43126    50.49776
   35    30 S   CO3  _C3_    29     1.52926   113.11336   -99.45961
   36    35 S   O2Z  _O31    30     1.26404   115.41574   -44.24357
   37    35 S   O2Z  _O32    31     1.26358   114.97921   136.69704
   38    33 S   CT   _C17    38     1.53031   111.07514   -66.82414
   39    38 S   HC   _H43    39     1.09440   112.18947   -57.88975
   40    38 S   HC   _H44    40     1.09594   110.34139  -177.75606
   41    38 S   HC   _H45    41     1.09395   111.83746    63.86093
   42    33 S   CT   _C21    42     1.54929   112.73512   167.66551
   43    42 S   HC   _H52    43     1.10035   106.88008  -176.29652
   44    42 S   CO4  _C11    44     1.52509   113.81217    68.41538
   45    44 S   O    _O22    45     1.22522   122.79205    98.52305
   46    42 S   CT   _C16    87     1.53168   113.80337   -60.63241
   47    46 S   HC   _H40    88     1.09421   112.73624    66.03557
   48    46 S   HC   _H41    89     1.09498   110.68687   -55.15837
   49    46 S   HC   _H42    90     1.09567   110.30177  -174.36640
   50    44 S   OS   _O26    46     1.35947   111.42998   -80.91229
   51    50 S   CT   _C22    47     1.44686   119.01065  -177.64648
   52    51 S   HC   _H53    48     1.09667   111.10817     7.93840
   53    51 S   CT   _C12    49     1.55125   108.62158   127.17351
   54    53 S   HC   _H32    50     1.09794   108.47238   170.22666
   55    51 S   CT   _C19    72     1.54324   108.76826  -112.76275
   56    55 S   HC   _H48    73     1.09777   109.54886  -167.59325
   57    55 S   HC   _H49    74     1.09694   109.17875   -51.60737
   58    53 S   CM   _C4_    51     1.49311   111.76957   -68.44135
   59    55 S   CM   _C10    75     1.51933   114.63599    71.57653
   60    58 S   CO4  _C5_    52     1.47232   109.90857   106.42853
   61    60 S   O    _O21    53     1.21755   126.96208  -172.29839
   62    58 S   CM   _C6_    69     1.33588   128.01301   -75.21567
   63    62 S   HC   _H28    70     1.08500   120.77695     0.93419
   64    62 S   HC   _H29    71     1.08511   121.76786  -179.14820
   65    59 S   CM   _C8_    76     1.34722   119.97432  -120.01477
   66    65 S   HC   _H31    77     1.08729   117.81816     0.78534
   67    59 S   CT   _C15    83     1.50381   115.91616    63.94413
   68    67 S   HC   _H37    84     1.09354   110.63156   -78.02704
   69    67 S   HC   _H38    85     1.09541   110.24786    41.84040
   70    67 S   HC   _H39    86     1.09308   112.96170   160.74945
   71    60 S   OS   _O23    54     1.36040   107.23933     7.18862
   72    65 S   CT   _C18    78     1.49446   127.82147  -178.58528
   73    72 S   HC   _H46    79     1.09397   109.82812   102.90680
   74    72 S   HC   _H47    80     1.09222   112.97027   -19.65742
   75    53 S   CT   _C13    55     1.53583   114.13159    45.40002
   76    75 S   HC   _H33    56     1.09094   111.75783    13.30552
   77    72 S   OH   _O24    81     1.42358   108.53442  -139.01537
   78    77 S   HO   _H55    82     0.97234   106.80648  -178.97416
   79    75 S   CM   _C7_    57     1.50813   112.74524   139.45236
   80    79 S   HC   _H30    58     1.09014   114.35434    64.21978
   81    79 S   CM   _C9_    59     1.34814   127.97934  -115.33714
   82    81 S   CT   _C14    60     1.50449   125.29588    -0.73807
   83    82 S   HC   _H34    61     1.09475   110.22741   116.97276
   84    82 S   HC   _H35    62     1.09523   110.04220  -123.67726
   85    82 S   HC   _H36    63     1.09095   113.89369    -3.56667
   86    81 S   CT   _C20    64     1.50902   120.02312  -179.89532
   87    86 S   HC   _H50    65     1.09513   112.22774     1.24490
   88    86 S   HC   _H51    66     1.09523   110.11932   121.68796
   89    86 S   OH   _O25    67     1.42164   109.45251  -118.77982
   90    89 S   HO   _H56    68     0.97238   106.92340   179.60287
  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
  14   8   2   1   1   7   3   2   1   9   7  10   3   4   2   1
   1  10  16   8  17   8  12   4   3   9  10   8   3   4   1   1
  10   5   4   2   1   1   5   4   3   2   6   3   1   1  10   3
   9   7   3   2   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    42    43    44    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    50    46    47    48    49  
   38    39    40    41    42    43    44    46  
   36    37  
   37  
    0  
   39    40    41    42    43    44    46  
   40    41    42  
   41    42  
   42  
   43    44    45    50    51    46    47    48    49  
   44    45    50    46    47    48    49  
   45    50    51    52    53    55    46    47    48    49  
   50    51    46  
   47    48    49    50  
   48    49  
   49  
    0  
   51    52    53    54    58    75    55    56    57    59  
   52    53    54    58    60    71    75    76    79    62    55    56    57    59    65    67  
   53    54    58    75    55    56    57    59  
   54    58    60    61    71    75    76    79    80    81    62    63    64    55    56    57    59  
   58    60    71    75    76    79    62    55  
   56    57    59    65    66    72    67    68    69    70    58    75  
   57    59    65    67  
   59    65    67  
   60    61    71    75    76    79    62    63    64  
   65    66    72    73    74    77    67    68    69    70  
   61    71    75    76    79    62    63    64  
   71    75    62  
   63    64    71    75  
   64  
    0  
   66    72    73    74    77    78    67    68    69    70  
   72    73    74    77    67  
   68    69    70    72  
   69    70  
   70  
    0  
   75    76    79    80    81  
   73    74    77    78  
   74    77    78  
   77    78  
   76    79    80    81    82    86  
   79    80    81  
   78  
    0  
   80    81    82    83    84    85    86    87    88    89  
   81    82    86  
   82    83    84    85    86    87    88    89    90  
   83    84    85    86    87    88    89  
   84    85    86  
   85    86  
   86  
   87    88    89    90  
   88    89    90  
   89    90  
   90  
    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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   44   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   51   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   60   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   72   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   77   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   79   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   82   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   90   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   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    34   340.000  1.090
   33    38   268.000  1.529
   33    42   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   340.000  1.090
   42    44   317.000  1.522
   42    46   268.000  1.529
   44    45   570.000  1.229
   44    50   214.000  1.327
   50    51   320.000  1.410
   51    52   340.000  1.090
   51    53   268.000  1.529
   51    55   268.000  1.529
   53    54   340.000  1.090
   53    58   317.000  1.510
   53    75   268.000  1.529
   58    60   320.000  1.462
   58    62   549.000  1.340
   60    61   570.000  1.229
   60    71   214.000  1.327
   71    75   320.000  1.410
   75    76   340.000  1.090
   75    79   317.000  1.510
   79    80   340.000  1.080
   79    81   549.000  1.340
   81    82   317.000  1.510
   81    86   317.000  1.510
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    89   320.000  1.410
   89    90   553.000  0.945
   62    63   340.000  1.080
   62    64   340.000  1.080
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    59   317.000  1.510
   59    65   549.000  1.340
   59    67   317.000  1.510
   65    66   340.000  1.080
   65    72   317.000  1.510
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    77   320.000  1.410
   77    78   553.000  0.945
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    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    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    42    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    44    63.00000  111.10000
   33    42    46    58.35000  112.70000
   38    33    34    37.50000  110.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    34    37.50000  110.70000
   42    33    38    58.35000  112.70000
   42    44    45    80.00000  120.40000
   42    44    50    81.00000  111.40000
   42    46    47    37.50000  110.70000
   42    46    48    37.50000  110.70000
   42    46    49    37.50000  110.70000
   44    42    43    35.00000  109.50000
   44    50    51    83.00000  116.90000
   50    44    45    83.00000  123.40000
   50    51    52    35.00000  109.50000
   50    51    53    50.00000  109.50000
   50    51    55    50.00000  109.50000
   51    53    54    37.50000  110.70000
   51    53    58    70.00000  112.02700
   51    53    75    58.35000  112.70000
   51    55    56    37.50000  110.70000
   51    55    57    37.50000  110.70000
   51    55    59    70.00000  112.02700
   53    51    52    37.50000  110.70000
   53    58    60    65.00000  116.34900
   53    58    62    70.00000  124.00000
   53    75    71    50.00000  109.50000
   53    75    76    37.50000  110.70000
   53    75    79    70.00000  112.02700
   58    53    54    35.00000  109.50000
   58    60    61    80.00000  123.72100
   58    60    71    90.00000  111.29400
   58    62    63    35.00000  120.00000
   58    62    64    35.00000  120.00000
   60    71    75    83.00000  116.90000
   71    60    61    83.00000  123.40000
   71    75    76    35.00000  109.50000
   71    75    79    85.00000  110.90400
   75    53    54    37.50000  110.70000
   75    53    58    70.00000  112.02700
   75    79    80    35.00000  117.00000
   75    79    81    70.00000  124.00000
   79    75    76    35.00000  109.50000
   79    81    82    70.00000  124.00000
   79    81    86    70.00000  124.00000
   81    79    80    35.00000  120.00000
   81    82    83    35.00000  109.50000
   81    82    84    35.00000  109.50000
   81    82    85    35.00000  109.50000
   81    86    87    35.00000  109.50000
   81    86    88    35.00000  109.50000
   81    86    89    90.00000  110.39200
   84    82    83    33.00000  107.80000
   85    82    83    33.00000  107.80000
   85    82    84    33.00000  107.80000
   86    81    82    65.00000  117.92700
   86    89    90    55.00000  108.50000
   88    86    87    33.00000  107.80000
   89    86    87    35.00000  109.50000
   89    86    88    35.00000  109.50000
   62    58    60    65.00000  118.96000
   64    62    63    35.00000  117.00000
   55    51    52    37.50000  110.70000
   55    51    53    58.35000  112.70000
   55    59    65    70.00000  124.00000
   55    59    67    65.00000  117.92700
   57    55    56    33.00000  107.80000
   59    55    56    35.00000  109.50000
   59    55    57    35.00000  109.50000
   59    65    66    35.00000  120.00000
   59    65    72    70.00000  124.00000
   59    67    68    35.00000  109.50000
   59    67    69    35.00000  109.50000
   59    67    70    35.00000  109.50000
   65    72    73    35.00000  109.50000
   65    72    74    35.00000  109.50000
   65    72    77    90.00000  110.39200
   72    65    66    35.00000  117.00000
   72    77    78    55.00000  108.50000
   74    72    73    33.00000  107.80000
   77    72    73    35.00000  109.50000
   77    72    74    35.00000  109.50000
   67    59    65    70.00000  124.00000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   46    42    43    37.50000  110.70000
   46    42    44    63.00000  111.10000
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   0.21350  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    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.56750  1.0 1.0
   29    33    42    44  -0.07550 -1.0 2.0
   29    33    42    44   0.20000  1.0 3.0
   29    33    42    46   0.44750  1.0 1.0
   29    33    42    46  -0.17800 -1.0 2.0
   29    33    42    46   0.20200  1.0 3.0
   33    42    44    45   0.30150 -1.0 2.0
   33    42    44    50   0.36750  1.0 3.0
   33    42    46    47   0.15000  1.0 3.0
   33    42    46    48   0.15000  1.0 3.0
   33    42    46    49   0.15000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    42    43   0.15000  1.0 3.0
   34    33    42    44  -0.11250  1.0 3.0
   34    33    42    46   0.15000  1.0 3.0
   38    33    42    43   0.15000  1.0 3.0
   38    33    42    44  -0.95700  1.0 1.0
   38    33    42    44  -0.18200 -1.0 2.0
   38    33    42    44   0.29450  1.0 3.0
   38    33    42    46   0.56750  1.0 1.0
   38    33    42    46  -0.07550 -1.0 2.0
   38    33    42    46   0.20000  1.0 3.0
   42    33    38    39   0.15000  1.0 3.0
   42    33    38    40   0.15000  1.0 3.0
   42    33    38    41   0.15000  1.0 3.0
   42    44    50    51   1.63150  1.0 1.0
   42    44    50    51   2.92000 -1.0 2.0
   43    42    44    45   0.00000  1.0 1.0
   43    42    44    50   0.00000  1.0 1.0
   43    42    46    47   0.15000  1.0 3.0
   43    42    46    48   0.15000  1.0 3.0
   43    42    46    49   0.15000  1.0 3.0
   44    42    46    47  -0.11250  1.0 3.0
   44    42    46    48  -0.11250  1.0 3.0
   44    42    46    49  -0.11250  1.0 3.0
   44    50    51    52   0.08050  1.0 3.0
   44    50    51    53  -0.25900  1.0 1.0
   44    50    51    53  -0.47000 -1.0 2.0
   44    50    51    53   0.11750  1.0 3.0
   44    50    51    55  -0.25900  1.0 1.0
   44    50    51    55  -0.47000 -1.0 2.0
   44    50    51    55   0.11750  1.0 3.0
   45    44    50    51   3.00000 -1.0 2.0
   50    51    53    54   0.23400  1.0 3.0
   50    51    53    58   0.61850  1.0 1.0
   50    51    53    58  -0.22750 -1.0 2.0
   50    51    53    58   0.15300  1.0 3.0
   50    51    53    75   0.62750  1.0 1.0
   50    51    53    75  -0.30950 -1.0 2.0
   50    51    53    75   0.27300  1.0 3.0
   50    51    55    56   0.23400  1.0 3.0
   50    51    55    57   0.23400  1.0 3.0
   50    51    55    59   0.61850  1.0 1.0
   50    51    55    59  -0.22750 -1.0 2.0
   50    51    55    59   0.15300  1.0 3.0
   51    53    58    60   0.09700  1.0 1.0
   51    53    58    60   0.15600 -1.0 2.0
   51    53    58    60  -0.50800  1.0 3.0
   51    53    58    62   0.09850  1.0 1.0
   51    53    58    62   0.15250 -1.0 2.0
   51    53    58    62  -0.50650  1.0 3.0
   51    53    75    71   0.62750  1.0 1.0
   51    53    75    71  -0.30950 -1.0 2.0
   51    53    75    71   0.27300  1.0 3.0
   51    53    75    76   0.15000  1.0 3.0
   51    53    75    79   0.34400  1.0 1.0
   51    53    75    79   0.09450 -1.0 2.0
   51    53    75    79   0.11100  1.0 3.0
   51    55    59    65   0.09850  1.0 1.0
   51    55    59    65   0.15250 -1.0 2.0
   51    55    59    65  -0.50650  1.0 3.0
   51    55    59    67   0.46850  1.0 1.0
   51    55    59    67   0.08550 -1.0 2.0
   51    55    59    67   0.09800  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    58   0.15000  1.0 3.0
   52    51    53    75   0.15000  1.0 3.0
   52    51    55    56   0.15000  1.0 3.0
   52    51    55    57   0.15000  1.0 3.0
   52    51    55    59   0.15000  1.0 3.0
   53    51    55    56   0.15000  1.0 3.0
   53    51    55    57   0.15000  1.0 3.0
   53    51    55    59   0.34400  1.0 1.0
   53    51    55    59   0.09450 -1.0 2.0
   53    51    55    59   0.11100  1.0 3.0
   53    58    60    61  -0.64400  1.0 1.0
   53    58    60    61   0.26850 -1.0 2.0
   53    58   -60    71  -0.15000  1.0 1.0
   53    58   -60    71   0.89550 -1.0 2.0
   53    58   -60    71  -0.06900  1.0 3.0
   53    58    62    63   7.00000 -1.0 2.0
   53    58    62    64   7.00000 -1.0 2.0
   53    75    79    80   0.00000  1.0 1.0
   53    75    79    81   0.09850  1.0 1.0
   53    75    79    81   0.15250 -1.0 2.0
   53    75    79    81  -0.50650  1.0 3.0
   54    53    58    60   0.15000  1.0 3.0
   54    53    58    62   0.00000  1.0 1.0
   54    53    75    71   0.23400  1.0 3.0
   54    53    75    76   0.15000  1.0 3.0
   54    53    75    79   0.15000  1.0 3.0
   58    53   -75    71   0.61850  1.0 1.0
   58    53   -75    71  -0.22750 -1.0 2.0
   58    53   -75    71   0.15300  1.0 3.0
   58    53    75    76   0.15000  1.0 3.0
   58    53    75    79   0.31000  1.0 1.0
   58    53    75    79   0.14700 -1.0 2.0
   58    53    75    79   0.07550  1.0 3.0
   58    60   -71    75   2.00000 -1.0 2.0
   60    58    62    63   7.00000 -1.0 2.0
   60    58    62    64   7.00000 -1.0 2.0
   60    71   -75    53  -0.25900  1.0 1.0
   60    71   -75    53  -0.47000 -1.0 2.0
   60    71   -75    53   0.11750  1.0 3.0
   60    71    75    76   0.08050  1.0 3.0
   60    71    75    79  -0.82050  1.0 1.0
   60    71    75    79   0.00600 -1.0 2.0
   60    71    75    79   0.04400  1.0 3.0
   61    60    71    75   3.00000 -1.0 2.0
   71    75    79    80   0.00000  1.0 1.0
   71    75    79    81   0.39000  1.0 1.0
   71    75    79    81  -0.05800 -1.0 2.0
   71    75    79    81  -0.55150  1.0 3.0
   75    53   -58    60   0.09700  1.0 1.0
   75    53   -58    60   0.15600 -1.0 2.0
   75    53   -58    60  -0.50800  1.0 3.0
   75    53    58    62   0.09850  1.0 1.0
   75    53    58    62   0.15250 -1.0 2.0
   75    53    58    62  -0.50650  1.0 3.0
   75    79    81    82   7.00000 -1.0 2.0
   75    79    81    86   7.00000 -1.0 2.0
   76    75    79    80   0.33100  1.0 3.0
   76    75    79    81   0.00000  1.0 1.0
   79    81    82    83   0.00000  1.0 1.0
   79    81    82    84   0.00000  1.0 1.0
   79    81    82    85   0.00000  1.0 1.0
   79    81    86    87   0.00000  1.0 1.0
   79    81    86    88   0.00000  1.0 1.0
   79    81    86    89   0.67800  1.0 1.0
   79    81    86    89   0.47050 -1.0 2.0
   79    81    86    89  -0.62500  1.0 3.0
   80    79    81    82   7.00000 -1.0 2.0
   80    79    81    86   7.00000 -1.0 2.0
   81    86    89    90  -0.07800  1.0 1.0
   81    86    89    90  -0.21500 -1.0 2.0
   81    86    89    90  -0.03150  1.0 3.0
   82    81    86    87   0.34800  1.0 3.0
   82    81    86    88   0.34800  1.0 3.0
   82    81    86    89   0.18000  1.0 1.0
   82    81    86    89   0.16450 -1.0 2.0
   82    81    86    89   0.04450  1.0 3.0
   86    81    82    83   0.34800  1.0 3.0
   86    81    82    84   0.34800  1.0 3.0
   86    81    82    85   0.34800  1.0 3.0
   87    86    89    90   0.19450  1.0 3.0
   88    86    89    90   0.19450  1.0 3.0
   62    58    60    61   1.00000 -1.0 2.0
   62    58    60    71  -0.56150  1.0 1.0
   62    58    60    71   2.19150 -1.0 2.0
   55    51    53    54   0.15000  1.0 3.0
   55    51    53    58   0.34400  1.0 1.0
   55    51    53    58   0.09450 -1.0 2.0
   55    51    53    58   0.11100  1.0 3.0
   55    51    53    75   0.56750  1.0 1.0
   55    51    53    75  -0.07550 -1.0 2.0
   55    51    53    75   0.20000  1.0 3.0
   55    59    65    66   7.00000 -1.0 2.0
   55    59    65    72   7.00000 -1.0 2.0
   55    59    67    68   0.34800  1.0 3.0
   55    59    67    69   0.34800  1.0 3.0
   55    59    67    70   0.34800  1.0 3.0
   56    55    59    65   0.00000  1.0 1.0
   56    55    59    67   0.34800  1.0 3.0
   57    55    59    65   0.00000  1.0 1.0
   57    55    59    67   0.34800  1.0 3.0
   59    65    72    73   0.00000  1.0 1.0
   59    65    72    74   0.00000  1.0 1.0
   59    65    72    77   0.67800  1.0 1.0
   59    65    72    77   0.47050 -1.0 2.0
   59    65    72    77  -0.62500  1.0 3.0
   65    59    67    68   0.00000  1.0 1.0
   65    59    67    69   0.00000  1.0 1.0
   65    59    67    70   0.00000  1.0 1.0
   65    72    77    78  -0.07800  1.0 1.0
   65    72    77    78  -0.21500 -1.0 2.0
   65    72    77    78  -0.03150  1.0 3.0
   66    65    72    73   0.33100  1.0 3.0
   66    65    72    74   0.33100  1.0 3.0
   66    65    72    77   0.00000  1.0 1.0
   73    72    77    78   0.19450  1.0 3.0
   74    72    77    78   0.19450  1.0 3.0
   67    59    65    66   7.00000 -1.0 2.0
   67    59    65    72   7.00000 -1.0 2.0
   46    42    44    45   0.30150 -1.0 2.0
   46    42    44    50   0.36750  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
   37    30    35    36  10.50000 -1.0 2.0
   42    50    44    45  10.50000 -1.0 2.0
   53    60    58    62   1.10000 -1.0 2.0
   58    71    60    61  10.50000 -1.0 2.0
   75    80    79    81  15.00000 -1.0 2.0
   82    86    81    79  15.00000 -1.0 2.0
   63    64    62    58   1.10000 -1.0 2.0
   55    67    59    65  15.00000 -1.0 2.0
   72    66    65    59  15.00000 -1.0 2.0
END
