* LIGAND DATABASE FILE (OPLS2005)
*
001      93    94    168    245     486
    1     0 S   NP   _N1_     1    28.41942    92.95534   -23.53200
    2     1 S   H    _HN1     2     1.02957    95.92399    -8.99333
    3     1 S   H    _H1_     3     1.02835    22.26566   112.75983
    4     1 S   H    _H2_     4     1.02783    94.16697  -117.88756
    5     1 S   CT   _CA1     5     1.50118   133.00177   116.23156
    6     5 S   HC   _HA1     6     1.09570   105.28235    57.87936
    7     5 S   CO3  _C1_     7     1.53830   112.27922   -62.42213
    8     7 S   O2Z  _O11     8     1.26364   115.04430   -45.98402
    9     7 S   O2Z  _O12     9     1.26232   114.92160   133.16111
   10     5 S   CT   _CB1    10     1.53054   107.37903   175.80764
   11    10 S   HC   HB11    11     1.09828   109.49322   -50.54235
   12    10 S   HC   HB12    12     1.09778   110.27744    65.90181
   13    10 S   CT   _CG1    13     1.53027   112.72141  -171.60359
   14    13 S   HC   HG11    14     1.09594   110.49153   -60.53277
   15    13 S   HC   HG12    15     1.09627   110.04495    58.78639
   16    13 S   C    _CD1    16     1.51745   112.12159   179.34329
   17    16 S   O    _OE1    17     1.22724   123.19641    -2.54837
   18    16 S   N    _N2_    18     1.38515   111.84709   177.10788
   19    18 S   H    _HN2    19     1.01555   119.19326     5.73381
   20    18 S   CT1  _CA2    20     1.45832   122.80017  -177.54537
   21    20 S   HC   _HA2    21     1.09586   108.39659    29.16302
   22    20 S   C    _C2_    22     1.52844   107.54246   -87.94638
   23    22 S   O    _O2_    23     1.22948   122.90649   -28.61144
   24    20 S   CT   _CB2    32     1.53344   112.22596   152.25343
   25    24 S   HC   HB21    33     1.09656   109.75737    60.80305
   26    24 S   HC   HB22    34     1.09561   111.35541   178.51813
   27    22 S   N    _N3_    24     1.38616   112.35626   154.29824
   28    27 S   H    _HN3    25     1.01504   119.73291     0.57301
   29    24 S   S    _SG2    35     1.82526   112.99436   -58.22384
   30    27 S   CT   _CA3    26     1.45439   122.80249   175.57300
   31    30 S   HC   HA31    27     1.09542   108.89002    31.22454
   32    30 S   HC   HA32    28     1.09479   107.18907   148.32032
   33    29 S   CT   _C21    36     1.82238    99.85164   -78.72458
   34    33 S   HC   _H19    37     1.09454   107.58686   -79.75889
   35    33 S   HC   _H20    38     1.09286   111.04228    36.54046
   36    30 S   CO3  _C3_    29     1.53045   113.60940   -91.78346
   37    36 S   O2Z  _O31    30     1.26373   115.79891   -32.29002
   38    36 S   O2Z  _O32    31     1.26410   114.71228   148.59178
   39    33 S   CM   _C19    39     1.50195   109.83050   158.29686
   40    39 S   CMA  _C20    40     1.35170   127.22687   109.17256
   41    40 S   OM   _O36    41     1.26281   128.05673     0.62901
   42    40 S   OS   _O35    42     1.42350   109.65864  -177.19104
   43    42 S   CT   _C17    43     1.43800   105.62541   -19.42494
   44    43 S   HC   _H6_    44     1.09071   106.41723   -88.34271
   45    43 S   CM   _C16    45     1.50464   108.66974   150.53021
   46    45 S   HC   _H18    46     1.09073   113.03028   -63.51287
   47    39 S   CT   _C18    60     1.50515   121.64366   -69.33625
   48    47 S   HC   _H7_    61     1.09961   107.50645    78.64638
   49    45 S   CM   _C15    47     1.35071   129.66669   118.76658
   50    49 S   CT   _C14    48     1.52424   127.56953    -4.87371
   51    50 S   HC   _H5_    49     1.09828   108.38900  -144.04876
   52    49 S   CT   _C22    89     1.51437   118.31821   175.69425
   53    52 S   HC   _H21    90     1.09527   112.30154    -6.08073
   54    52 S   HC   _H22    91     1.09464   110.35757  -126.20044
   55    50 S   CT   _C13    50     1.54213   114.86604    97.90481
   56    55 S   HC   _H16    51     1.09606   110.17873    62.57952
   57    55 S   HC   _H17    52     1.09981   106.91598   175.74149
   58    50 S   OS   _O38    82     1.44486   112.94674   -26.00941
   59    52 S   OH   _O37    92     1.42085   109.65545   114.04134
   60    59 S   HO   _H23    93     0.97212   107.04322  -179.16163
   61    55 S   CT   _C12    53     1.54386   116.38012   -64.55075
   62    61 S   HC   _H4_    54     1.08836   107.90924   -45.49337
   63    58 S   CO4  _C23    83     1.36342   117.85189   -81.34477
   64    63 S   O    _O39    84     1.22292   126.58677    -1.59986
   65    61 S   CM   _C11    55     1.51764   115.63197    80.99955
   66    61 S   OH   _O40    80     1.43390   108.12364  -159.45570
   67    66 S   HO   _H27    81     0.97233   107.42404    65.21914
   68    63 S   CT   _C24    85     1.49881   109.33628   178.30396
   69    68 S   HC   _H24    86     1.09286   109.87723   -61.67439
   70    68 S   HC   _H25    87     1.09373   109.35724   179.23332
   71    68 S   HC   _H26    88     1.09291   109.83550    60.20965
   72    65 S   CM   _C10    56     1.35030   126.26867  -122.49058
   73    72 S   HC   _H15    57     1.09168   116.46995   178.25079
   74    65 S   CT   _C25    76     1.51405   115.70693    58.21718
   75    74 S   HC   _H28    77     1.09351   110.82228   -69.92056
   76    74 S   HC   _H29    78     1.09515   112.35954   170.15977
   77    74 S   HC   _H30    79     1.09458   110.83167    50.85418
   78    72 S   CT   _C9_    58     1.51347   132.43043    -1.57694
   79    78 S   HC   _H3_    59     1.09601   106.54377  -143.37072
   80    78 S   OS   _O34    62     1.43815   112.75852   -24.25691
   81    80 S   CO4  _C8_    63     1.35641   118.37081   -88.92227
   82    81 S   O    _O33    64     1.22019   127.42737    -0.52897
   83    81 S   CM   _C6_    65     1.48409   108.00655   179.86583
   84    83 S   CM   _C5_    66     1.34435   120.35704  -131.98622
   85    84 S   HC   _H11    67     1.08905   117.85129  -178.11052
   86    83 S   CT   _C7_    72     1.49988   116.77147    49.60828
   87    86 S   HC   _H12    73     1.09506   110.68992   -70.41009
   88    86 S   HC   _H13    74     1.09518   110.42298    49.76389
   89    86 S   HC   _H14    75     1.09514   111.91123   169.44611
   90    84 S   CT   _C4_    68     1.49595   128.03081     3.72578
   91    90 S   HC   _H8_    69     1.09403   109.94083  -110.88866
   92    90 S   HC   _H9_    70     1.09500   109.34546   130.56721
   93    90 S   HC   _H10    71     1.09251   113.55110    11.10223
  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   6   5   4   3
  10   4   3   2   1   1  12   8   3   8  12   6  13   4   9   4
  13  16   7   6   3   2  11   6   5   7   1   1  11   5   5   4
  11   3   1   3   2   1   1   9   4   4   2   1   1   5   2   5
   9   3  10   9   5   4   2   1   1   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    47  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    78    47    48  
   35    39    40    47  
   39    40    47  
   37    38  
   38  
    0  
   40    41    42    43    44    45    72    78    79    47    48    80  
   41    42    43    44    45    78    47    48  
   42    43    47  
   43    44    45    46    49    78    47    48  
   44    45    46    49    50    72    78    79    47    48    80    52  
   45    46    49    78    47    48  
   46    49    50    51    55    78    47    48    58    52    53    54    59  
   49    50    47    52  
   48    80    81    49    65    72    73    78    79  
   80    72    78    79  
   50    51    55    56    57    61    58    63    52    53    54    59    60  
   51    55    56    57    61    62    65    66    58    63    64    68    52    53    54    59  
   55    56    57    61    58    63    52  
   53    54    59    60    55    58  
   54    59    60  
   59    60  
   56    57    61    62    65    72    74    66    67    58    63  
   57    61    62    65    66    58  
   61    62    65    66    58  
   63    64    68    69    70    71    61  
   60  
    0  
   62    65    72    73    78    74    75    76    77    66    67  
   65    72    74    66    67  
   64    68    69    70    71  
   68    69    70    71  
   72    73    78    79    80    74    75    76    77    66    67  
   67    72    74  
    0  
   69    70    71  
   70    71  
   71  
    0  
   73    78    79    80    81    74    75    76    77  
   78    79    80    74  
   75    76    77    78  
   76    77  
   77  
    0  
   79    80    81    82    83  
   80    81  
   81    82    83    84    86  
   82    83    84    85    90    86    87    88    89  
   83    84    86  
   84    85    90    91    92    93    86    87    88    89  
   85    90    91    92    93    86    87    88    89  
   90    91    92    93    86  
   87    88    89    90  
   88    89  
   89  
    0  
   91    92    93  
   92    93  
   93  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   52   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   59   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   60   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   64   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   65   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   70   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   71   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   72   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   73   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   80   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   81   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   83   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   84   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   85   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   86   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   90   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   91   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   92   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   93   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    47   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   317.000  1.510
   43    47   268.000  1.529
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    50   317.000  1.510
   49    52   317.000  1.510
   50    51   340.000  1.090
   50    55   268.000  1.529
   50    58   320.000  1.410
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    61   268.000  1.529
   61    62   340.000  1.090
   61    65   317.000  1.510
   61    66   320.000  1.410
   65    72   549.000  1.340
   65    74   317.000  1.510
   72    73   340.000  1.080
   72    78   317.000  1.510
   78    79   340.000  1.090
   78    47   268.000  1.529
   78    80   320.000  1.410
   47    48   340.000  1.090
   80    81   214.000  1.327
   81    82   570.000  1.229
   81    83   320.000  1.462
   83    84   549.000  1.340
   83    86   317.000  1.510
   84    85   340.000  1.080
   84    90   317.000  1.510
   90    91   340.000  1.090
   90    92   340.000  1.090
   90    93   340.000  1.090
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    89   340.000  1.090
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   66    67   553.000  0.945
   58    63   214.000  1.327
   63    64   570.000  1.229
   63    68   317.000  1.522
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    59   320.000  1.410
   59    60   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    47    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    42    80.00000  120.01400
   39    47    43    70.00000  112.02700
   39    47    78    70.00000  112.02700
   39    47    48    35.00000  109.50000
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    85.00000  110.90400
   42    43    47    50.00000  109.50000
   43    45    46    35.00000  117.00000
   43    45    49    70.00000  124.00000
   43    47    78    58.35000  112.70000
   43    47    48    37.50000  110.70000
   45    43    44    35.00000  109.50000
   45    49    50    70.00000  124.00000
   45    49    52    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    50    51    35.00000  109.50000
   49    50    55    70.00000  112.02700
   49    50    58    85.00000  110.90400
   49    52    53    35.00000  109.50000
   49    52    54    35.00000  109.50000
   49    52    59    90.00000  110.39200
   50    55    56    37.50000  110.70000
   50    55    57    37.50000  110.70000
   50    55    61    58.35000  112.70000
   50    58    63    83.00000  116.90000
   55    50    51    37.50000  110.70000
   55    61    62    37.50000  110.70000
   55    61    65    70.00000  112.02700
   55    61    66    50.00000  109.50000
   57    55    56    33.00000  107.80000
   61    55    56    37.50000  110.70000
   61    55    57    37.50000  110.70000
   61    65    72    70.00000  124.00000
   61    65    74    65.00000  117.92700
   61    66    67    55.00000  108.50000
   65    61    62    35.00000  109.50000
   65    72    73    35.00000  120.00000
   65    72    78    70.00000  124.00000
   65    74    75    35.00000  109.50000
   65    74    76    35.00000  109.50000
   65    74    77    35.00000  109.50000
   72    78    79    35.00000  109.50000
   72    78    47    70.00000  112.02700
   72    78    80    85.00000  110.90400
   78    72    73    35.00000  117.00000
   78    47    48    37.50000  110.70000
   78    80    81    83.00000  116.90000
   47    39    40    70.00000  124.00000
   47    43    44    37.50000  110.70000
   47    43    45    70.00000  112.02700
   47    78    79    37.50000  110.70000
   80    78    79    35.00000  109.50000
   80    78    47    50.00000  109.50000
   80    81    82    83.00000  123.40000
   80    81    83    90.00000  111.29400
   81    83    84    65.00000  118.96000
   81    83    86    65.00000  116.34900
   83    81    82    80.00000  123.72100
   83    84    85    35.00000  120.00000
   83    84    90    70.00000  124.00000
   83    86    87    35.00000  109.50000
   83    86    88    35.00000  109.50000
   83    86    89    35.00000  109.50000
   84    90    91    35.00000  109.50000
   84    90    92    35.00000  109.50000
   84    90    93    35.00000  109.50000
   90    84    85    35.00000  117.00000
   92    90    91    33.00000  107.80000
   93    90    91    33.00000  107.80000
   93    90    92    33.00000  107.80000
   86    83    84    70.00000  124.00000
   88    86    87    33.00000  107.80000
   89    86    87    33.00000  107.80000
   89    86    88    33.00000  107.80000
   74    65    72    70.00000  124.00000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   66    61    62    35.00000  109.50000
   66    61    65    90.00000  110.39200
   58    50    51    35.00000  109.50000
   58    50    55    50.00000  109.50000
   58    63    64    83.00000  123.40000
   58    63    68    81.00000  111.40000
   63    68    69    35.00000  109.50000
   63    68    70    35.00000  109.50000
   63    68    71    35.00000  109.50000
   68    63    64    80.00000  120.40000
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   52    49    50    65.00000  117.92700
   52    59    60    55.00000  108.50000
   54    52    53    33.00000  107.80000
   59    52    53    35.00000  109.50000
   59    52    54    35.00000  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
   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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  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    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    47   0.30250  1.0 1.0
   29    33    39    47  -0.14950 -1.0 2.0
   29    33    39    47   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    47    43   0.46850  1.0 1.0
   33    39    47    43   0.08550 -1.0 2.0
   33    39    47    43   0.09800  1.0 3.0
   33    39    47    78   0.46850  1.0 1.0
   33    39    47    78   0.08550 -1.0 2.0
   33    39    47    78   0.09800  1.0 3.0
   33    39    47    48   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    47   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    47   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   40    39   -47    43   0.09850  1.0 1.0
   40    39   -47    43   0.15250 -1.0 2.0
   40    39   -47    43  -0.50650  1.0 3.0
   40    39    47    78   0.09850  1.0 1.0
   40    39    47    78   0.15250 -1.0 2.0
   40    39    47    78  -0.50650  1.0 3.0
   40    39    47    48   0.00000  1.0 1.0
   40    42    43    44   0.08050  1.0 3.0
   40    42    43    45  -0.48150  1.0 1.0
   40    42    43    45   0.09250 -1.0 2.0
   40    42    43    45  -0.12850  1.0 3.0
   40    42   -43    47  -0.46850  1.0 1.0
   40    42   -43    47   0.09300 -1.0 2.0
   40    42   -43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43    45    46   0.00000  1.0 1.0
   42    43    45    49   0.39000  1.0 1.0
   42    43    45    49  -0.05800 -1.0 2.0
   42    43    45    49  -0.55150  1.0 3.0
   42    43   -47    39   0.61850  1.0 1.0
   42    43   -47    39  -0.22750 -1.0 2.0
   42    43   -47    39   0.15300  1.0 3.0
   42    43    47    78   0.62750  1.0 1.0
   42    43    47    78  -0.30950 -1.0 2.0
   42    43    47    78   0.27300  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   43    45    49    50   7.00000 -1.0 2.0
   43    45    49    52   7.00000 -1.0 2.0
   44    43    45    46   0.33100  1.0 3.0
   44    43    45    49   0.00000  1.0 1.0
   44    43    47    39   0.15000  1.0 3.0
   44    43    47    78   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   45    43    47    39   0.31000  1.0 1.0
   45    43    47    39   0.14700 -1.0 2.0
   45    43    47    39   0.07550  1.0 3.0
   45    43    47    78   0.34400  1.0 1.0
   45    43    47    78   0.09450 -1.0 2.0
   45    43    47    78   0.11100  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    49    50    51   0.00000  1.0 1.0
   45    49    50    55   0.09850  1.0 1.0
   45    49    50    55   0.15250 -1.0 2.0
   45    49    50    55  -0.50650  1.0 3.0
   45    49    50    58   0.39000  1.0 1.0
   45    49    50    58  -0.05800 -1.0 2.0
   45    49    50    58  -0.55150  1.0 3.0
   45    49    52    53   0.00000  1.0 1.0
   45    49    52    54   0.00000  1.0 1.0
   45    49    52    59   0.67800  1.0 1.0
   45    49    52    59   0.47050 -1.0 2.0
   45    49    52    59  -0.62500  1.0 3.0
   46    45    49    50   7.00000 -1.0 2.0
   46    45    49    52   7.00000 -1.0 2.0
   49    50    55    56   0.15000  1.0 3.0
   49    50    55    57   0.15000  1.0 3.0
   49    50    55    61   0.34400  1.0 1.0
   49    50    55    61   0.09450 -1.0 2.0
   49    50    55    61   0.11100  1.0 3.0
   49    50    58    63  -0.82050  1.0 1.0
   49    50    58    63   0.00600 -1.0 2.0
   49    50    58    63   0.04400  1.0 3.0
   49    52    59    60  -0.07800  1.0 1.0
   49    52    59    60  -0.21500 -1.0 2.0
   49    52    59    60  -0.03150  1.0 3.0
   50    49    52    53   0.34800  1.0 3.0
   50    49    52    54   0.34800  1.0 3.0
   50    49    52    59   0.18000  1.0 1.0
   50    49    52    59   0.16450 -1.0 2.0
   50    49    52    59   0.04450  1.0 3.0
   50    55    61    62   0.15000  1.0 3.0
   50    55    61    65   0.34400  1.0 1.0
   50    55    61    65   0.09450 -1.0 2.0
   50    55    61    65   0.11100  1.0 3.0
   50    55    61    66   0.86500  1.0 1.0
   50    55    61    66  -0.17500 -1.0 2.0
   50    55    61    66   0.20800  1.0 3.0
   50    58    63    64   3.00000 -1.0 2.0
   50    58    63    68   1.63150  1.0 1.0
   50    58    63    68   2.92000 -1.0 2.0
   51    50    55    56   0.15000  1.0 3.0
   51    50    55    57   0.15000  1.0 3.0
   51    50    55    61   0.15000  1.0 3.0
   51    50    58    63   0.08050  1.0 3.0
   55    50    58    63  -0.25900  1.0 1.0
   55    50    58    63  -0.47000 -1.0 2.0
   55    50    58    63   0.11750  1.0 3.0
   55    61    65    72   0.09850  1.0 1.0
   55    61    65    72   0.15250 -1.0 2.0
   55    61    65    72  -0.50650  1.0 3.0
   55    61    65    74   0.46850  1.0 1.0
   55    61    65    74   0.08550 -1.0 2.0
   55    61    65    74   0.09800  1.0 3.0
   55    61    66    67  -0.11600  1.0 1.0
   55    61    66    67  -0.09450 -1.0 2.0
   55    61    66    67   0.21250  1.0 3.0
   56    55    61    62   0.15000  1.0 3.0
   56    55    61    65   0.15000  1.0 3.0
   56    55    61    66   0.23400  1.0 3.0
   57    55    61    62   0.15000  1.0 3.0
   57    55    61    65   0.15000  1.0 3.0
   57    55    61    66   0.23400  1.0 3.0
   61    65    72    73   7.00000 -1.0 2.0
   61    65    72    78   7.00000 -1.0 2.0
   61    65    74    75   0.34800  1.0 3.0
   61    65    74    76   0.34800  1.0 3.0
   61    65    74    77   0.34800  1.0 3.0
   62    61    65    72   0.00000  1.0 1.0
   62    61    65    74   0.34800  1.0 3.0
   62    61    66    67   0.19450  1.0 3.0
   65    61    66    67  -0.07800  1.0 1.0
   65    61    66    67  -0.21500 -1.0 2.0
   65    61    66    67  -0.03150  1.0 3.0
   65    72    78    79   0.00000  1.0 1.0
   65    72    78    47   0.09850  1.0 1.0
   65    72    78    47   0.15250 -1.0 2.0
   65    72    78    47  -0.50650  1.0 3.0
   65    72    78    80   0.39000  1.0 1.0
   65    72    78    80  -0.05800 -1.0 2.0
   65    72    78    80  -0.55150  1.0 3.0
   72    65    74    75   0.00000  1.0 1.0
   72    65    74    76   0.00000  1.0 1.0
   72    65    74    77   0.00000  1.0 1.0
   72    78    47    39   0.31000  1.0 1.0
   72    78    47    39   0.14700 -1.0 2.0
   72    78    47    39   0.07550  1.0 3.0
   72    78    47    43   0.34400  1.0 1.0
   72    78    47    43   0.09450 -1.0 2.0
   72    78    47    43   0.11100  1.0 3.0
   72    78    47    48   0.15000  1.0 3.0
   72    78    80    81  -0.82050  1.0 1.0
   72    78    80    81   0.00600 -1.0 2.0
   72    78    80    81   0.04400  1.0 3.0
   73    72    78    79   0.33100  1.0 3.0
   73    72    78    47   0.00000  1.0 1.0
   73    72    78    80   0.00000  1.0 1.0
   78    80    81    82   3.00000 -1.0 2.0
   78    80    81    83   2.00000 -1.0 2.0
   79    78    47    39   0.15000  1.0 3.0
   79    78    47    43   0.15000  1.0 3.0
   79    78    47    48   0.15000  1.0 3.0
   79    78    80    81   0.08050  1.0 3.0
   47    39    40    41   7.00000 -1.0 2.0
   47    39   -40    42   7.00000 -1.0 2.0
   47    43    45    46   0.00000  1.0 1.0
   47    43    45    49   0.09850  1.0 1.0
   47    43    45    49   0.15250 -1.0 2.0
   47    43    45    49  -0.50650  1.0 3.0
   47    78    80    81  -0.25900  1.0 1.0
   47    78    80    81  -0.47000 -1.0 2.0
   47    78    80    81   0.11750  1.0 3.0
   80    78    47    39   0.61850  1.0 1.0
   80    78    47    39  -0.22750 -1.0 2.0
   80    78    47    39   0.15300  1.0 3.0
   80    78    47    43   0.62750  1.0 1.0
   80    78    47    43  -0.30950 -1.0 2.0
   80    78    47    43   0.27300  1.0 3.0
   80    78    47    48   0.23400  1.0 3.0
   80    81    83    84  -0.56150  1.0 1.0
   80    81    83    84   2.19150 -1.0 2.0
   80    81    83    86  -0.15000  1.0 1.0
   80    81    83    86   0.89550 -1.0 2.0
   80    81    83    86  -0.06900  1.0 3.0
   81    83    84    85   7.00000 -1.0 2.0
   81    83    84    90   7.00000 -1.0 2.0
   81    83    86    87   0.15000  1.0 3.0
   81    83    86    88   0.15000  1.0 3.0
   81    83    86    89   0.15000  1.0 3.0
   82    81    83    84   1.00000 -1.0 2.0
   82    81    83    86  -0.64400  1.0 1.0
   82    81    83    86   0.26850 -1.0 2.0
   83    84    90    91   0.00000  1.0 1.0
   83    84    90    92   0.00000  1.0 1.0
   83    84    90    93   0.00000  1.0 1.0
   84    83    86    87   0.00000  1.0 1.0
   84    83    86    88   0.00000  1.0 1.0
   84    83    86    89   0.00000  1.0 1.0
   85    84    90    91   0.33100  1.0 3.0
   85    84    90    92   0.33100  1.0 3.0
   85    84    90    93   0.33100  1.0 3.0
   86    83    84    85   7.00000 -1.0 2.0
   86    83    84    90   7.00000 -1.0 2.0
   74    65    72    73   7.00000 -1.0 2.0
   74    65    72    78   7.00000 -1.0 2.0
   66    61    65    72   0.67800  1.0 1.0
   66    61    65    72   0.47050 -1.0 2.0
   66    61    65    72  -0.62500  1.0 3.0
   66    61    65    74   0.18000  1.0 1.0
   66    61    65    74   0.16450 -1.0 2.0
   66    61    65    74   0.04450  1.0 3.0
   58    50    55    56   0.23400  1.0 3.0
   58    50    55    57   0.23400  1.0 3.0
   58    50    55    61   0.62750  1.0 1.0
   58    50    55    61  -0.30950 -1.0 2.0
   58    50    55    61   0.27300  1.0 3.0
   58    63    68    69   0.00000  1.0 1.0
   58    63    68    70   0.00000  1.0 1.0
   58    63    68    71   0.00000  1.0 1.0
   64    63    68    69   0.00000  1.0 1.0
   64    63    68    70   0.00000  1.0 1.0
   64    63    68    71   0.00000  1.0 1.0
   52    49    50    51   0.34800  1.0 3.0
   52    49    50    55   0.46850  1.0 1.0
   52    49    50    55   0.08550 -1.0 2.0
   52    49    50    55   0.09800  1.0 3.0
   52    49    50    58   0.09700  1.0 1.0
   52    49    50    58   0.15600 -1.0 2.0
   52    49    50    58  -0.50800  1.0 3.0
   53    52    59    60   0.19450  1.0 3.0
   54    52    59    60   0.19450  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
   37    30    36    38  10.50000 -1.0 2.0
   33    47    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   43    46    45    49   1.10000 -1.0 2.0
   50    52    49    45   1.10000 -1.0 2.0
   61    74    65    72   1.10000 -1.0 2.0
   78    73    72    65   1.10000 -1.0 2.0
   80    83    81    82  10.50000 -1.0 2.0
   81    86    83    84  15.00000 -1.0 2.0
   90    85    84    83  15.00000 -1.0 2.0
   58    68    63    64  10.50000 -1.0 2.0
END
