* LIGAND DATABASE FILE (OPLS2005)
*
001      79    82    157    268     479
    1     0 S   NP   _N1_     1    28.29624    96.79357   -20.63571
    2     1 S   H    _HN1     2     1.02953    77.29691    12.42967
    3     1 S   H    _H1_     3     1.02838    42.22506   146.64037
    4     1 S   H    _H2_     4     1.02780    90.09231   -96.31632
    5     1 S   CT   _CA1     5     1.50120   151.16539   121.88139
    6     5 S   HC   _HA1     6     1.09592   105.16910    76.75605
    7     5 S   CO3  _C1_     7     1.53665   112.24959   -43.18829
    8     7 S   O2Z  _O11     8     1.26347   115.04823   -49.02335
    9     7 S   O2Z  _O12     9     1.26238   114.84642   129.90962
   10     5 S   CT   _CB1    10     1.53071   107.39228  -165.68999
   11    10 S   HC   HB11    11     1.09825   108.95203   -52.99391
   12    10 S   HC   HB12    12     1.09810   110.61328    63.41703
   13    10 S   CT   _CG1    13     1.53034   112.76062  -174.20211
   14    13 S   HC   HG11    14     1.09620   110.44828   -68.56506
   15    13 S   HC   HG12    15     1.09669   109.95436    50.59730
   16    13 S   C    _CD1    16     1.51899   112.27147   170.62826
   17    16 S   O    _OE1    17     1.22746   123.27289    -0.59050
   18    16 S   N    _N2_    18     1.38472   111.69979   179.89532
   19    18 S   H    _HN2    19     1.01554   118.87361     3.26399
   20    18 S   CT1  _CA2    20     1.45946   123.13110   175.45046
   21    20 S   HC   _HA2    21     1.09709   109.23205    18.90666
   22    20 S   C    _C2_    22     1.52902   106.55422   -98.00730
   23    22 S   O    _O2_    23     1.23005   122.98480   -27.90610
   24    20 S   CT   _CB2    32     1.53122   111.93875   142.48698
   25    24 S   HC   HB21    33     1.09008   109.59225    53.30353
   26    24 S   HC   HB22    34     1.09547   110.45672   170.95486
   27    22 S   N    _N3_    24     1.38492   112.67328   154.70769
   28    27 S   H    _HN3    25     1.01667   120.35493    -1.68121
   29    24 S   S    _SG2    35     1.82553   110.57174   -70.58962
   30    27 S   CT   _CA3    26     1.45352   122.37169   178.60170
   31    30 S   HC   HA31    27     1.09572   107.60001   -59.24609
   32    30 S   HC   HA32    28     1.09566   107.78047    57.02928
   33    29 S   CT   _C19    36     1.88874   103.55714   136.86057
   34    30 S   CO3  _C3_    29     1.52864   114.44751   178.84039
   35    34 S   O2Z  _O31    30     1.26314   116.10928    -4.33757
   36    34 S   O2Z  _O32    31     1.26449   114.39007   175.74960
   37    33 S   CM   _C4_    37     1.50668   107.25551    50.92328
   38    37 S   HC   _H26    38     1.08892   116.38310   -75.80797
   39    33 S   CT   _C17    62     1.56293   107.96324   -77.46069
   40    39 S   HC   _H41    63     1.10022   106.70739   -19.14106
   41    37 S   CMA  _C5_    39     1.34967   127.14195   102.92902
   42    41 S   OM   _O20    40     1.26386   128.90785  -178.27978
   43    41 S   CT   _C10    41     1.52902   119.79298     3.30772
   44    43 S   HC   _H29    42     1.09996   107.37933   108.90293
   45    43 S   HC   _H30    43     1.10065   109.88176  -138.33724
   46    43 S   CT   _C20    44     1.54830   116.77562   -13.59350
   47    33 S   CT   _C18    45     1.56369   107.90585   172.19297
   48    47 S   HC   _H42    46     1.10186   107.37153    38.59879
   49    46 S   CO3  _C9_    73     1.57462   112.79274   -89.62987
   50    49 S   O2Z  _O22    74     1.26382   116.61631     0.57743
   51    49 S   O2Z  _O24    75     1.26831   115.58012  -178.51879
   52    46 S   CT   _C22    76     1.54630   108.88719   160.63918
   53    52 S   HC   _H43    77     1.09295   112.01284   -50.94154
   54    52 S   HC   _H44    78     1.09644   111.91778  -171.16544
   55    52 S   HC   _H45    79     1.09739   111.54820    68.23306
   56    47 S   CT   _C16    47     1.55522   105.87991   148.74396
   57    56 S   HC   _H40    48     1.10033   106.32179  -151.15203
   58    56 S   CT   _C21    49     1.54244   103.58992   -36.68030
   59    56 S   CO3  _C8_    70     1.54564   121.80971    89.28322
   60    59 S   O2Z  _O21    71     1.26673   114.30354   119.36637
   61    59 S   O2Z  _O23    72     1.25975   117.00447   -62.84006
   62    58 S   CT   _C11    50     1.55413   112.71346   -94.92095
   63    62 S   HC   _H31    51     1.09475   113.12673    73.58609
   64    62 S   HC   _H32    52     1.09687   110.88700   -48.91328
   65    62 S   CM   _C6_    53     1.51122   101.70334  -165.19555
   66    65 S   CT   _C15    54     1.51708   109.80534    13.94097
   67    66 S   HC   _H39    55     1.09479   111.55589   137.51155
   68    65 S   CM   _C7_    67     1.33684   124.80702  -166.92854
   69    68 S   HC   _H27    68     1.08473   121.07814  -179.63901
   70    68 S   HC   _H28    69     1.08472   121.17524     0.75718
   71    66 S   CT   _C12    56     1.54357   112.46878   -96.97463
   72    71 S   HC   _H33    57     1.09730   110.32070   -38.68865
   73    71 S   HC   _H34    58     1.09711   109.16733  -155.12537
   74    58 S   CT   _C14    64     1.54693   117.62063   151.18533
   75    74 S   HC   _H37    65     1.09877   111.22959    56.67413
   76    74 S   HC   _H38    66     1.09344   114.97307   -65.51358
   77    71 S   CT   _C13    59     1.54518   113.33871    84.63363
   78    77 S   HC   _H35    60     1.09653   109.03203    83.94439
   79    77 S   HC   _H36    61     1.09236   108.36551  -160.70614
  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  12   5   4   3
  22   2   1   1  14   5  23   9   8   4  13   5   4  13  17   6
   7   2   1   4   2   1   1  14   6  17   4   1   1  13   5   4
  12  13   8   4   1   1   8   5   4   3   1   1   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    47    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    46    47    48    56    58    77    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    42    43    46    47    48    56    57    58    62    71    77    78    79    39    40    74    59    49    52  
   35    36  
   36  
    0  
   38    41    42    43    44    45    46    47    48    56    58    77    39    40  
   41    42    43    47    39  
   40    74    75    76    59    41    46    47    48    56    57    58    62    63    64    65    66    71    72    73    77    78    79  
   74    47    56    58    62    71    77    78    79  
   42    43    44    45    46    47    49    52  
   43    44    45    46  
   44    45    46    47    48    56    49    50    51    52    53    54    55  
   45    46    47    49    52  
   46    47    49    52  
   47    48    56    57    58    59    49    50    51    52    53    54    55  
   48    56    57    58    62    77    74    59    60    61    49    50    51    52    53    54    55  
   56    57    58    59    49    52  
   50    51    52    53    54    55    56  
   51    52  
   52  
   53    54    55    56  
   54    55  
   55  
    0  
   57    58    62    63    64    65    66    77    74    75    76    59    60    61  
   58    62    74    59    60    61  
   62    63    64    65    66    67    71    77    78    79    74    75    76    68    59    60    61  
   60    61    62    74  
   61  
    0  
   63    64    65    66    67    71    77    74    75    76    68    69    70  
   64    65    66    74    68  
   65    66    74    68  
   66    67    71    72    73    77    74    75    76    68    69    70  
   67    71    72    73    77    78    79    74    75    76    68    69    70  
   71    72    73    77    74    75    76    68  
   69    70    71    74  
   70  
    0  
   72    73    77    78    79    74    75    76  
   73    77    78    79    74  
   77    78    79    74  
   75    76    77  
   76  
    0  
   78    79  
   79  
    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   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660  -0.100000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   52   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.160000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   59   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   62   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   69   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   70   2.4200   0.0300   0.115000   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  -0.120000   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
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    47   268.000  1.529
   33    39   268.000  1.529
   37    38   340.000  1.080
   37    41   465.000  1.376
   41    42   745.000  1.250
   41    43   270.000  1.512
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   268.000  1.529
   46    47   268.000  1.529
   46    49   317.000  1.522
   46    52   268.000  1.529
   47    48   340.000  1.090
   47    56   268.000  1.529
   56    57   340.000  1.090
   56    58   268.000  1.529
   56    59   317.000  1.522
   58    62   268.000  1.529
   58    39   268.000  1.529
   58    74   268.000  1.529
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   317.000  1.510
   65    66   317.000  1.510
   65    68   549.000  1.340
   66    67   340.000  1.090
   66    71   268.000  1.529
   66    74   268.000  1.529
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    39   268.000  1.529
   39    40   340.000  1.090
   74    75   340.000  1.090
   74    76   340.000  1.090
   68    69   340.000  1.080
   68    70   340.000  1.080
   59    60   656.000  1.250
   59    61   656.000  1.250
   49    50   656.000  1.250
   49    51   656.000  1.250
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    47    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    38    35.00000  117.00000
   33    37    41    70.00000  124.00000
   33    47    46    58.35000  112.70000
   33    47    48    37.50000  110.70000
   33    47    56    58.35000  112.70000
   33    39    58    58.35000  112.70000
   33    39    77    58.35000  112.70000
   33    39    40    37.50000  110.70000
   37    41    42    65.00000  137.10300
   37    41    43    65.00000  122.18000
   41    37    38    40.00000  120.50800
   41    43    44    45.00000  110.52000
   41    43    45    45.00000  110.52000
   41    43    46    70.00000  112.02700
   43    41    42    85.00000  112.85300
   43    46    47    58.35000  112.70000
   43    46    49    70.00000  109.69300
   43    46    52    58.35000  112.70000
   45    43    44    33.00000  107.80000
   46    43    44    37.50000  110.70000
   46    43    45    37.50000  110.70000
   46    47    48    37.50000  110.70000
   46    47    56    58.35000  112.70000
   46    49    50    70.00000  117.00000
   46    49    51    70.00000  117.00000
   46    52    53    37.50000  110.70000
   46    52    54    37.50000  110.70000
   46    52    55    37.50000  110.70000
   47    33    37    70.00000  112.02700
   47    56    57    37.50000  110.70000
   47    56    58    58.35000  112.70000
   47    56    59    70.00000  109.69300
   56    47    48    37.50000  110.70000
   56    58    62    58.35000  112.70000
   56    58    39    58.35000  112.70000
   56    58    74    58.35000  112.70000
   56    59    60    70.00000  117.00000
   56    59    61    70.00000  117.00000
   58    56    57    37.50000  110.70000
   58    62    63    37.50000  110.70000
   58    62    64    37.50000  110.70000
   58    62    65    70.00000  112.02700
   58    39    77    58.35000  112.70000
   58    39    40    37.50000  110.70000
   58    74    66    58.35000  112.70000
   58    74    75    37.50000  110.70000
   58    74    76    37.50000  110.70000
   62    65    66    65.00000  117.92700
   62    65    68    70.00000  124.00000
   64    62    63    33.00000  107.80000
   65    62    63    35.00000  109.50000
   65    62    64    35.00000  109.50000
   65    66    67    35.00000  109.50000
   65    66    71    70.00000  112.02700
   65    66    74    70.00000  112.02700
   65    68    69    35.00000  120.00000
   65    68    70    35.00000  120.00000
   66    71    72    37.50000  110.70000
   66    71    73    37.50000  110.70000
   66    71    77    58.35000  112.70000
   66    74    75    37.50000  110.70000
   66    74    76    37.50000  110.70000
   71    66    67    37.50000  110.70000
   71    77    78    37.50000  110.70000
   71    77    79    37.50000  110.70000
   71    77    39    58.35000  112.70000
   73    71    72    33.00000  107.80000
   77    71    72    37.50000  110.70000
   77    71    73    37.50000  110.70000
   77    39    40    37.50000  110.70000
   79    77    78    33.00000  107.80000
   39    33    37    70.00000  112.02700
   39    33    47    58.35000  112.70000
   39    58    62    58.35000  112.70000
   39    77    78    37.50000  110.70000
   39    77    79    37.50000  110.70000
   74    58    62    58.35000  112.70000
   74    58    39    58.35000  112.70000
   74    66    67    37.50000  110.70000
   74    66    71    58.35000  112.70000
   76    74    75    33.00000  107.80000
   68    65    66    70.00000  124.00000
   70    68    69    35.00000  117.00000
   59    56    57    35.00000  109.50000
   59    56    58    70.00000  109.69300
   61    59    60    80.00000  126.00000
   49    46    47    70.00000  109.69300
   51    49    50    80.00000  126.00000
   52    46    47    58.35000  112.70000
   52    46    49    70.00000  109.69300
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    47   0.01700  1.0 1.0
   24    29    33    47  -0.23550 -1.0 2.0
   24    29    33    47   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   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    37    38   0.00000  1.0 1.0
   29    33    37    41   0.42700  1.0 1.0
   29    33    37    41  -0.70350 -1.0 2.0
   29    33    37    41  -0.43150  1.0 3.0
   29    33    47    46   0.44750  1.0 1.0
   29    33    47    46  -0.17800 -1.0 2.0
   29    33    47    46   0.20200  1.0 3.0
   29    33    47    48   0.15000  1.0 3.0
   29    33    47    56   0.44750  1.0 1.0
   29    33    47    56  -0.17800 -1.0 2.0
   29    33    47    56   0.20200  1.0 3.0
   29    33    39    58   0.44750  1.0 1.0
   29    33    39    58  -0.17800 -1.0 2.0
   29    33    39    58   0.20200  1.0 3.0
   29    33    39    77   0.44750  1.0 1.0
   29    33    39    77  -0.17800 -1.0 2.0
   29    33    39    77   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   33    37    41    42   7.00000 -1.0 2.0
   33    37    41    43   7.00000 -1.0 2.0
   33    47    56    57   0.15000  1.0 3.0
   33    47   -56    58   0.56750  1.0 1.0
   33    47   -56    58  -0.07550 -1.0 2.0
   33    47   -56    58   0.20000  1.0 3.0
   33    47    56    59  -1.63150  1.0 1.0
   33    47    56    59  -0.43550 -1.0 2.0
   33    47    56    59   0.24500  1.0 3.0
   37    33    47    46   0.34400  1.0 1.0
   37    33    47    46   0.09450 -1.0 2.0
   37    33    47    46   0.11100  1.0 3.0
   37    33    47    48   0.15000  1.0 3.0
   37    33    47    56   0.34400  1.0 1.0
   37    33    47    56   0.09450 -1.0 2.0
   37    33    47    56   0.11100  1.0 3.0
   37    33    39    58   0.34400  1.0 1.0
   37    33    39    58   0.09450 -1.0 2.0
   37    33    39    58   0.11100  1.0 3.0
   37    33    39    77   0.34400  1.0 1.0
   37    33    39    77   0.09450 -1.0 2.0
   37    33    39    77   0.11100  1.0 3.0
   37    33    39    40   0.15000  1.0 3.0
   37    41    43    44   0.00000  1.0 1.0
   37    41    43    45   0.00000  1.0 1.0
   37    41   -43    46   0.09850  1.0 1.0
   37    41   -43    46   0.15250 -1.0 2.0
   37    41   -43    46  -0.50650  1.0 3.0
   38    37    41    42   7.00000 -1.0 2.0
   38    37    41    43   7.00000 -1.0 2.0
   41    43    46    47   0.34400  1.0 1.0
   41    43    46    47   0.09450 -1.0 2.0
   41    43    46    47   0.11100  1.0 3.0
   41    43    46    49  -0.98800  1.0 1.0
   41    43    46    49   0.48800 -1.0 2.0
   41    43    46    49   0.76800  1.0 3.0
   41    43    46    52   0.34400  1.0 1.0
   41    43    46    52   0.09450 -1.0 2.0
   41    43    46    52   0.11100  1.0 3.0
   42    41    43    44   0.00000  1.0 1.0
   42    41    43    45   0.00000  1.0 1.0
   42    41    43    46   0.09700  1.0 1.0
   42    41    43    46   0.15600 -1.0 2.0
   42    41    43    46  -0.50800  1.0 3.0
   43    46   -47    33   0.56750  1.0 1.0
   43    46   -47    33  -0.07550 -1.0 2.0
   43    46   -47    33   0.20000  1.0 3.0
   43    46    47    48   0.15000  1.0 3.0
   43    46    47    56   0.56750  1.0 1.0
   43    46    47    56  -0.07550 -1.0 2.0
   43    46    47    56   0.20000  1.0 3.0
   43    46    49    50   0.41150 -1.0 2.0
   43    46    49    51   0.41150 -1.0 2.0
   43    46    52    53   0.15000  1.0 3.0
   43    46    52    54   0.15000  1.0 3.0
   43    46    52    55   0.15000  1.0 3.0
   44    43    46    47   0.15000  1.0 3.0
   44    43    46    49  -0.11250  1.0 3.0
   44    43    46    52   0.15000  1.0 3.0
   45    43    46    47   0.15000  1.0 3.0
   45    43    46    49  -0.11250  1.0 3.0
   45    43    46    52   0.15000  1.0 3.0
   46    47    56    57   0.15000  1.0 3.0
   46    47    56    58   0.56750  1.0 1.0
   46    47    56    58  -0.07550 -1.0 2.0
   46    47    56    58   0.20000  1.0 3.0
   46    47    56    59  -1.63150  1.0 1.0
   46    47    56    59  -0.43550 -1.0 2.0
   46    47    56    59   0.24500  1.0 3.0
   47    33    37    38   0.00000  1.0 1.0
   47    33   -37    41   0.09850  1.0 1.0
   47    33   -37    41   0.15250 -1.0 2.0
   47    33   -37    41  -0.50650  1.0 3.0
   47    33   -39    58   0.56750  1.0 1.0
   47    33   -39    58  -0.07550 -1.0 2.0
   47    33   -39    58   0.20000  1.0 3.0
   47    33    39    77   0.56750  1.0 1.0
   47    33    39    77  -0.07550 -1.0 2.0
   47    33    39    77   0.20000  1.0 3.0
   47    33    39    40   0.15000  1.0 3.0
   47    46    49    50   0.41150 -1.0 2.0
   47    46    49    51   0.41150 -1.0 2.0
   47    46    52    53   0.15000  1.0 3.0
   47    46    52    54   0.15000  1.0 3.0
   47    46    52    55   0.15000  1.0 3.0
   47    56    58    62   0.56750  1.0 1.0
   47    56    58    62  -0.07550 -1.0 2.0
   47    56    58    62   0.20000  1.0 3.0
   47    56   -58    39   0.56750  1.0 1.0
   47    56   -58    39  -0.07550 -1.0 2.0
   47    56   -58    39   0.20000  1.0 3.0
   47    56    58    74   0.56750  1.0 1.0
   47    56    58    74  -0.07550 -1.0 2.0
   47    56    58    74   0.20000  1.0 3.0
   47    56    59    60   0.41150 -1.0 2.0
   47    56    59    61   0.41150 -1.0 2.0
   48    47    56    57   0.15000  1.0 3.0
   48    47    56    58   0.15000  1.0 3.0
   48    47    56    59  -0.11250  1.0 3.0
   56    58    62    63   0.15000  1.0 3.0
   56    58    62    64   0.15000  1.0 3.0
   56    58    62    65   0.34400  1.0 1.0
   56    58    62    65   0.09450 -1.0 2.0
   56    58    62    65   0.11100  1.0 3.0
   56    58   -39    33   0.56750  1.0 1.0
   56    58   -39    33  -0.07550 -1.0 2.0
   56    58   -39    33   0.20000  1.0 3.0
   56    58    39    77   0.56750  1.0 1.0
   56    58    39    77  -0.07550 -1.0 2.0
   56    58    39    77   0.20000  1.0 3.0
   56    58    39    40   0.15000  1.0 3.0
   56    58    74    66   0.56750  1.0 1.0
   56    58    74    66  -0.07550 -1.0 2.0
   56    58    74    66   0.20000  1.0 3.0
   56    58    74    75   0.15000  1.0 3.0
   56    58    74    76   0.15000  1.0 3.0
   57    56    58    62   0.15000  1.0 3.0
   57    56    58    39   0.15000  1.0 3.0
   57    56    58    74   0.15000  1.0 3.0
   57    56    59    60   0.00000  1.0 1.0
   57    56    59    61   0.00000  1.0 1.0
   58    56    59    60   0.41150 -1.0 2.0
   58    56    59    61   0.41150 -1.0 2.0
   58    62   -65    66   0.46850  1.0 1.0
   58    62   -65    66   0.08550 -1.0 2.0
   58    62   -65    66   0.09800  1.0 3.0
   58    62    65    68   0.09850  1.0 1.0
   58    62    65    68   0.15250 -1.0 2.0
   58    62    65    68  -0.50650  1.0 3.0
   62    58    39    33   0.56750  1.0 1.0
   62    58    39    33  -0.07550 -1.0 2.0
   62    58    39    33   0.20000  1.0 3.0
   62    58    39    77   0.56750  1.0 1.0
   62    58    39    77  -0.07550 -1.0 2.0
   62    58    39    77   0.20000  1.0 3.0
   62    58    39    40   0.15000  1.0 3.0
   62    58   -74    66   0.56750  1.0 1.0
   62    58   -74    66  -0.07550 -1.0 2.0
   62    58   -74    66   0.20000  1.0 3.0
   62    58    74    75   0.15000  1.0 3.0
   62    58    74    76   0.15000  1.0 3.0
   62    65    66    67   0.34800  1.0 3.0
   62    65    66    71   0.46850  1.0 1.0
   62    65    66    71   0.08550 -1.0 2.0
   62    65    66    71   0.09800  1.0 3.0
   62    65   -66    74   0.46850  1.0 1.0
   62    65   -66    74   0.08550 -1.0 2.0
   62    65   -66    74   0.09800  1.0 3.0
   62    65    68    69   7.00000 -1.0 2.0
   62    65    68    70   7.00000 -1.0 2.0
   63    62    65    66   0.34800  1.0 3.0
   63    62    65    68   0.00000  1.0 1.0
   64    62    65    66   0.34800  1.0 3.0
   64    62    65    68   0.00000  1.0 1.0
   65    66    71    72   0.15000  1.0 3.0
   65    66    71    73   0.15000  1.0 3.0
   65    66    71    77   0.34400  1.0 1.0
   65    66    71    77   0.09450 -1.0 2.0
   65    66    71    77   0.11100  1.0 3.0
   65    66   -74    58   0.34400  1.0 1.0
   65    66   -74    58   0.09450 -1.0 2.0
   65    66   -74    58   0.11100  1.0 3.0
   65    66    74    75   0.15000  1.0 3.0
   65    66    74    76   0.15000  1.0 3.0
   66    65    68    69   7.00000 -1.0 2.0
   66    65    68    70   7.00000 -1.0 2.0
   66    71    77    78   0.15000  1.0 3.0
   66    71    77    79   0.15000  1.0 3.0
   66    71    77    39   0.56750  1.0 1.0
   66    71    77    39  -0.07550 -1.0 2.0
   66    71    77    39   0.20000  1.0 3.0
   67    66    71    72   0.15000  1.0 3.0
   67    66    71    73   0.15000  1.0 3.0
   67    66    71    77   0.15000  1.0 3.0
   67    66    74    58   0.15000  1.0 3.0
   67    66    74    75   0.15000  1.0 3.0
   67    66    74    76   0.15000  1.0 3.0
   71    66    74    58   0.56750  1.0 1.0
   71    66    74    58  -0.07550 -1.0 2.0
   71    66    74    58   0.20000  1.0 3.0
   71    66    74    75   0.15000  1.0 3.0
   71    66    74    76   0.15000  1.0 3.0
   71    77    39    33   0.56750  1.0 1.0
   71    77    39    33  -0.07550 -1.0 2.0
   71    77    39    33   0.20000  1.0 3.0
   71    77   -39    58   0.56750  1.0 1.0
   71    77   -39    58  -0.07550 -1.0 2.0
   71    77   -39    58   0.20000  1.0 3.0
   71    77    39    40   0.15000  1.0 3.0
   72    71    77    78   0.15000  1.0 3.0
   72    71    77    79   0.15000  1.0 3.0
   72    71    77    39   0.15000  1.0 3.0
   73    71    77    78   0.15000  1.0 3.0
   73    71    77    79   0.15000  1.0 3.0
   73    71    77    39   0.15000  1.0 3.0
   78    77    39    33   0.15000  1.0 3.0
   78    77    39    58   0.15000  1.0 3.0
   78    77    39    40   0.15000  1.0 3.0
   79    77    39    33   0.15000  1.0 3.0
   79    77    39    58   0.15000  1.0 3.0
   79    77    39    40   0.15000  1.0 3.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    41   0.09850  1.0 1.0
   39    33    37    41   0.15250 -1.0 2.0
   39    33    37    41  -0.50650  1.0 3.0
   39    33    47    46   0.56750  1.0 1.0
   39    33    47    46  -0.07550 -1.0 2.0
   39    33    47    46   0.20000  1.0 3.0
   39    33    47    48   0.15000  1.0 3.0
   39    33   -47    56   0.56750  1.0 1.0
   39    33   -47    56  -0.07550 -1.0 2.0
   39    33   -47    56   0.20000  1.0 3.0
   39    58    62    63   0.15000  1.0 3.0
   39    58    62    64   0.15000  1.0 3.0
   39    58    62    65   0.34400  1.0 1.0
   39    58    62    65   0.09450 -1.0 2.0
   39    58    62    65   0.11100  1.0 3.0
   39    58   -74    66   0.56750  1.0 1.0
   39    58   -74    66  -0.07550 -1.0 2.0
   39    58   -74    66   0.20000  1.0 3.0
   39    58    74    75   0.15000  1.0 3.0
   39    58    74    76   0.15000  1.0 3.0
   74    58    62    63   0.15000  1.0 3.0
   74    58    62    64   0.15000  1.0 3.0
   74    58   -62    65   0.34400  1.0 1.0
   74    58   -62    65   0.09450 -1.0 2.0
   74    58   -62    65   0.11100  1.0 3.0
   74    58    39    33   0.56750  1.0 1.0
   74    58    39    33  -0.07550 -1.0 2.0
   74    58    39    33   0.20000  1.0 3.0
   74    58    39    77   0.56750  1.0 1.0
   74    58    39    77  -0.07550 -1.0 2.0
   74    58    39    77   0.20000  1.0 3.0
   74    58    39    40   0.15000  1.0 3.0
   74    66    71    72   0.15000  1.0 3.0
   74    66    71    73   0.15000  1.0 3.0
   74    66   -71    77   0.56750  1.0 1.0
   74    66   -71    77  -0.07550 -1.0 2.0
   74    66   -71    77   0.20000  1.0 3.0
   68    65    66    67   0.00000  1.0 1.0
   68    65    66    71   0.09850  1.0 1.0
   68    65    66    71   0.15250 -1.0 2.0
   68    65    66    71  -0.50650  1.0 3.0
   68    65    66    74   0.09850  1.0 1.0
   68    65    66    74   0.15250 -1.0 2.0
   68    65    66    74  -0.50650  1.0 3.0
   59    56    58    62  -1.63150  1.0 1.0
   59    56    58    62  -0.43550 -1.0 2.0
   59    56    58    62   0.24500  1.0 3.0
   59    56    58    39  -1.63150  1.0 1.0
   59    56    58    39  -0.43550 -1.0 2.0
   59    56    58    39   0.24500  1.0 3.0
   59    56    58    74  -1.63150  1.0 1.0
   59    56    58    74  -0.43550 -1.0 2.0
   59    56    58    74   0.24500  1.0 3.0
   49    46    47    33  -1.63150  1.0 1.0
   49    46    47    33  -0.43550 -1.0 2.0
   49    46    47    33   0.24500  1.0 3.0
   49    46    47    48  -0.11250  1.0 3.0
   49    46    47    56  -1.63150  1.0 1.0
   49    46    47    56  -0.43550 -1.0 2.0
   49    46    47    56   0.24500  1.0 3.0
   49    46    52    53  -0.11250  1.0 3.0
   49    46    52    54  -0.11250  1.0 3.0
   49    46    52    55  -0.11250  1.0 3.0
   52    46    47    33   0.56750  1.0 1.0
   52    46    47    33  -0.07550 -1.0 2.0
   52    46    47    33   0.20000  1.0 3.0
   52    46    47    48   0.15000  1.0 3.0
   52    46    47    56   0.56750  1.0 1.0
   52    46    47    56  -0.07550 -1.0 2.0
   52    46    47    56   0.20000  1.0 3.0
   52    46    49    50   0.41150 -1.0 2.0
   52    46    49    51   0.41150 -1.0 2.0
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
   33    38    37    41   1.10000 -1.0 2.0
   43    42    41    37   1.10000 -1.0 2.0
   62    66    65    68   1.10000 -1.0 2.0
   69    70    68    65   1.10000 -1.0 2.0
   60    56    59    61  10.50000 -1.0 2.0
   50    46    49    51  10.50000 -1.0 2.0
END
