* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    155    249     465
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02124    39.45021   121.02830
    3     1 S   H    _H1_     3     1.02124    74.88769   -90.70026
    4     1 S   H    _H2_     4     1.02093   101.74988    15.75204
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08611   110.49349    58.87219
   26    24 S   HC   HB22    34     1.08575   109.90351   179.04879
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C22    36     1.81122    98.49574   161.84709
   34    33 S   HC   _H3_    37     1.09309   108.98188    41.00604
   35    33 S   HC   _H4_    38     1.09300   108.93080   158.96707
   36    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   37    36 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   38    36 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   39    33 S   CT   _C17    39     1.52057   110.46866   -80.00113
   40    39 S   HC   _H40    40     1.09691   110.31593    40.87224
   41    39 S   CO4  _C6_    41     1.51524   110.55953   -79.64567
   42    41 S   O    _O20    42     1.22175   125.62641    72.90026
   43    41 S   OS   _O22    43     1.37355   109.92966  -106.95161
   44    43 S   CT   _C19    44     1.43539   108.77534    10.21398
   45    44 S   HC   _H42    45     1.09906   106.60769    84.15034
   46    44 S   CT   _C15    46     1.53930   113.81246  -157.68605
   47    46 S   HC   _H38    47     1.09962   107.00943  -145.45182
   48    39 S   CT   _C18    62     1.52814   116.52279   167.07303
   49    48 S   HC   _H41    63     1.10082   102.94558  -162.17687
   50    46 S   CM   _C5_    48     1.51298   118.45925   -27.13620
   51    50 S   CT   _C16    49     1.50583   110.03626   140.52442
   52    51 S   HC   _H39    50     1.09360   113.43905   134.92230
   53    50 S   CM   _C8_    81     1.33827   125.90477   -43.22120
   54    53 S   HC   _H29    82     1.08146   120.54165  -179.82868
   55    53 S   HC   _H30    83     1.08199   120.54493     0.18557
   56    51 S   CT   _C13    51     1.52878   103.29976    13.71687
   57    56 S   HC   _H35    52     1.09485   111.93180  -154.83404
   58    56 S   HC   _H36    53     1.09850   110.48768    83.95828
   59    51 S   OH   _O23    79     1.42266   109.89799  -102.34586
   60    59 S   HO   _H48    80     0.97019   106.75213   179.98022
   61    46 S   CT   _C14    54     1.54834   114.70261    95.78712
   62    61 S   HC   _H37    55     1.10021   109.16753   -49.87938
   63    61 S   CM   _C4_    56     1.52584   114.87290    71.25087
   64    63 S   CT   _C12    57     1.52262   119.02829   -12.35520
   65    64 S   HC   _H33    58     1.09628   108.16062    60.50394
   66    64 S   HC   _H34    59     1.09859   109.72330   174.49847
   67    63 S   CM   _C7_    76     1.34437   121.04201   167.87554
   68    67 S   HC   _H27    77     1.07931   120.28052    -0.26907
   69    67 S   HC   _H28    78     1.07925   120.33498   179.76761
   70    64 S   CT   _C20    60     1.54441   115.97009   -62.33553
   71    70 S   HC   _H43    61     1.09677   107.89323   158.40279
   72    70 S   OS   _O25    64     1.42931   108.98886   -85.86143
   73    72 S   CO4  _C11    65     1.36047   115.78987   -86.44057
   74    73 S   O    _O21    66     1.22254   125.78994     0.07913
   75    73 S   CM   _C10    67     1.49055   109.76470  -179.87967
   76    75 S   CM   _C9_    68     1.34118   116.93098   179.88809
   77    76 S   HC   _H31    69     1.08609   120.79521  -179.52936
   78    76 S   HC   _H32    70     1.08468   122.73733     0.50976
   79    75 S   CT   _C21    71     1.49978   120.92167     0.94357
   80    79 S   HC   _H44    72     1.09569   111.67216   178.90033
   81    79 S   HC   _H45    73     1.09536   110.86691    58.82029
   82    79 S   OH   _O24    74     1.42191   109.46871   -61.62993
   83    82 S   HO   _H49    75     0.97075   106.72391   179.97202
  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   7   5   4   3
  11   5   4   2   1   1  13   7   8   3   9  16   7  19   8  11
   4  13  12   7   5   1   1   9   5   4   2   1   9   3   9   9
   5   4   3   1   1   5   2   5   9   3   8   6   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    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    41    48  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    44    70    48    49  
   35    39    40    41    48  
   39    40    41    48  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    64    70    71    48    49    72  
   41    42    43    44    70    48    49  
   42    43    44    45    46    70    48    49  
   43    44    48  
   44    45    46    47    50    61    70    48    49  
   45    46    47    50    51    56    61    62    63    64    70    71    48    49    72    53  
   46    47    50    61    70    48    49  
   47    50    51    52    56    57    58    61    62    63    64    70    48    49    67    59    53    54    55  
   50    51    56    61    62    63    48    53  
   49    72    73    50    61    63    64    65    66    70    71  
   72    64    70    71  
   51    52    56    57    58    61    62    63    59    60    53    54    55  
   52    56    57    58    61    62    63    59    60    53    54    55  
   56    57    58    61    59    60    53  
   54    55    56    59    61  
   55  
    0  
   57    58    61    62    63    64    67    59    60  
   58    61    62    63    59  
   61    62    63    59  
   60    61  
    0  
   62    63    64    65    66    70    67    68    69  
   63    64    67  
   64    65    66    70    71    72    67    68    69  
   65    66    70    71    72    73    67    68    69  
   66    70    71    72    67  
   70    71    72    67  
   68    69    70  
   69  
    0  
   71    72    73    74    75  
   72    73  
   73    74    75    76    79  
   74    75    76    77    78    79    80    81    82  
   75    76    79  
   76    77    78    79    80    81    82    83  
   77    78    79    80    81    82  
   78    79  
   79  
   80    81    82    83  
   81    82    83  
   82    83  
   83  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   44   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   46   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   54   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   55   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   68   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   69   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   72   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   74   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   75   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   76   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   77   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   83   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    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   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    48   268.000  1.529
   41    42   570.000  1.229
   41    43   214.000  1.327
   43    44   320.000  1.410
   44    45   340.000  1.090
   44    46   268.000  1.529
   44    48   268.000  1.529
   46    47   340.000  1.090
   46    50   317.000  1.510
   46    61   268.000  1.529
   50    51   317.000  1.510
   50    53   549.000  1.340
   51    52   340.000  1.090
   51    56   268.000  1.529
   51    59   320.000  1.410
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    61   268.000  1.529
   61    62   340.000  1.090
   61    63   317.000  1.510
   63    64   317.000  1.510
   63    67   549.000  1.340
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    70   268.000  1.529
   70    71   340.000  1.090
   70    48   268.000  1.529
   70    72   320.000  1.410
   48    49   340.000  1.090
   72    73   214.000  1.327
   73    74   570.000  1.229
   73    75   320.000  1.462
   75    76   549.000  1.340
   75    79   317.000  1.510
   76    77   340.000  1.080
   76    78   340.000  1.080
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   320.000  1.410
   82    83   553.000  0.945
   67    68   340.000  1.080
   67    69   340.000  1.080
   59    60   553.000  0.945
   53    54   340.000  1.080
   53    55   340.000  1.080
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  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    63.00000  111.10000
   33    39    48    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    43    81.00000  111.40000
   39    48    44    58.35000  112.70000
   39    48    70    58.35000  112.70000
   39    48    49    37.50000  110.70000
   41    39    40    35.00000  109.50000
   41    43    44    83.00000  116.90000
   43    41    42    83.00000  123.40000
   43    44    45    35.00000  109.50000
   43    44    46    50.00000  109.50000
   43    44    48    50.00000  109.50000
   44    46    47    37.50000  110.70000
   44    46    50    70.00000  112.02700
   44    46    61    58.35000  112.70000
   44    48    70    58.35000  112.70000
   44    48    49    37.50000  110.70000
   46    44    45    37.50000  110.70000
   46    50    51    65.00000  117.92700
   46    50    53    70.00000  124.00000
   46    61    56    58.35000  112.70000
   46    61    62    37.50000  110.70000
   46    61    63    70.00000  112.02700
   50    46    47    35.00000  109.50000
   50    51    52    35.00000  109.50000
   50    51    56    70.00000  112.02700
   50    51    59    90.00000  110.39200
   50    53    54    35.00000  120.00000
   50    53    55    35.00000  120.00000
   51    56    57    37.50000  110.70000
   51    56    58    37.50000  110.70000
   51    56    61    58.35000  112.70000
   51    59    60    55.00000  108.50000
   56    51    52    37.50000  110.70000
   56    61    62    37.50000  110.70000
   56    61    63    70.00000  112.02700
   58    56    57    33.00000  107.80000
   61    46    47    37.50000  110.70000
   61    46    50    70.00000  112.02700
   61    56    57    37.50000  110.70000
   61    56    58    37.50000  110.70000
   61    63    64    65.00000  117.92700
   61    63    67    70.00000  124.00000
   63    61    62    35.00000  109.50000
   63    64    65    35.00000  109.50000
   63    64    66    35.00000  109.50000
   63    64    70    70.00000  112.02700
   63    67    68    35.00000  120.00000
   63    67    69    35.00000  120.00000
   64    70    71    37.50000  110.70000
   64    70    48    58.35000  112.70000
   64    70    72    50.00000  109.50000
   66    64    65    33.00000  107.80000
   70    64    65    37.50000  110.70000
   70    64    66    37.50000  110.70000
   70    48    49    37.50000  110.70000
   70    72    73    83.00000  116.90000
   48    39    40    37.50000  110.70000
   48    39    41    63.00000  111.10000
   48    44    45    37.50000  110.70000
   48    44    46    58.35000  112.70000
   48    70    71    37.50000  110.70000
   72    70    71    35.00000  109.50000
   72    70    48    50.00000  109.50000
   72    73    74    83.00000  123.40000
   72    73    75    90.00000  111.29400
   73    75    76    65.00000  118.96000
   73    75    79    65.00000  116.34900
   75    73    74    80.00000  123.72100
   75    76    77    35.00000  120.00000
   75    76    78    35.00000  120.00000
   75    79    80    35.00000  109.50000
   75    79    81    35.00000  109.50000
   75    79    82    90.00000  110.39200
   78    76    77    35.00000  117.00000
   79    75    76    70.00000  124.00000
   79    82    83    55.00000  108.50000
   81    79    80    33.00000  107.80000
   82    79    80    35.00000  109.50000
   82    79    81    35.00000  109.50000
   67    63    64    70.00000  124.00000
   69    67    68    35.00000  117.00000
   59    51    52    35.00000  109.50000
   59    51    56    50.00000  109.50000
   53    50    51    70.00000  124.00000
   55    53    54    35.00000  117.00000
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   0.01700  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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    48   0.44750  1.0 1.0
   29    33    39    48  -0.17800 -1.0 2.0
   29    33    39    48   0.20200  1.0 3.0
   33    39    41    42   0.30150 -1.0 2.0
   33    39    41    43   0.36750  1.0 3.0
   33    39    48    44   0.56750  1.0 1.0
   33    39    48    44  -0.07550 -1.0 2.0
   33    39    48    44   0.20000  1.0 3.0
   33    39    48    70   0.56750  1.0 1.0
   33    39    48    70  -0.07550 -1.0 2.0
   33    39    48    70   0.20000  1.0 3.0
   33    39    48    49   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    48   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    48   0.15000  1.0 3.0
   39    41   -43    44   1.63150  1.0 1.0
   39    41   -43    44   2.92000 -1.0 2.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    43   0.00000  1.0 1.0
   40    39    48    44   0.15000  1.0 3.0
   40    39    48    70   0.15000  1.0 3.0
   40    39    48    49   0.15000  1.0 3.0
   41    39   -48    44  -0.95700  1.0 1.0
   41    39   -48    44  -0.18200 -1.0 2.0
   41    39   -48    44   0.29450  1.0 3.0
   41    39    48    70  -0.95700  1.0 1.0
   41    39    48    70  -0.18200 -1.0 2.0
   41    39    48    70   0.29450  1.0 3.0
   41    39    48    49  -0.11250  1.0 3.0
   41    43    44    45   0.08050  1.0 3.0
   41    43    44    46  -0.25900  1.0 1.0
   41    43    44    46  -0.47000 -1.0 2.0
   41    43    44    46   0.11750  1.0 3.0
   41    43   -44    48  -0.25900  1.0 1.0
   41    43   -44    48  -0.47000 -1.0 2.0
   41    43   -44    48   0.11750  1.0 3.0
   42    41    43    44   3.00000 -1.0 2.0
   43    44    46    47   0.23400  1.0 3.0
   43    44    46    50   0.61850  1.0 1.0
   43    44    46    50  -0.22750 -1.0 2.0
   43    44    46    50   0.15300  1.0 3.0
   43    44    46    61   0.62750  1.0 1.0
   43    44    46    61  -0.30950 -1.0 2.0
   43    44    46    61   0.27300  1.0 3.0
   43    44   -48    39   0.62750  1.0 1.0
   43    44   -48    39  -0.30950 -1.0 2.0
   43    44   -48    39   0.27300  1.0 3.0
   43    44    48    70   0.62750  1.0 1.0
   43    44    48    70  -0.30950 -1.0 2.0
   43    44    48    70   0.27300  1.0 3.0
   43    44    48    49   0.23400  1.0 3.0
   44    46    50    51   0.46850  1.0 1.0
   44    46    50    51   0.08550 -1.0 2.0
   44    46    50    51   0.09800  1.0 3.0
   44    46    50    53   0.09850  1.0 1.0
   44    46    50    53   0.15250 -1.0 2.0
   44    46    50    53  -0.50650  1.0 3.0
   44    46    61    56   0.56750  1.0 1.0
   44    46    61    56  -0.07550 -1.0 2.0
   44    46    61    56   0.20000  1.0 3.0
   44    46    61    62   0.15000  1.0 3.0
   44    46    61    63   0.34400  1.0 1.0
   44    46    61    63   0.09450 -1.0 2.0
   44    46    61    63   0.11100  1.0 3.0
   45    44    46    47   0.15000  1.0 3.0
   45    44    46    50   0.15000  1.0 3.0
   45    44    46    61   0.15000  1.0 3.0
   45    44    48    39   0.15000  1.0 3.0
   45    44    48    70   0.15000  1.0 3.0
   45    44    48    49   0.15000  1.0 3.0
   46    44    48    39   0.56750  1.0 1.0
   46    44    48    39  -0.07550 -1.0 2.0
   46    44    48    39   0.20000  1.0 3.0
   46    44    48    70   0.56750  1.0 1.0
   46    44    48    70  -0.07550 -1.0 2.0
   46    44    48    70   0.20000  1.0 3.0
   46    44    48    49   0.15000  1.0 3.0
   46    50    51    52   0.34800  1.0 3.0
   46    50   -51    56   0.46850  1.0 1.0
   46    50   -51    56   0.08550 -1.0 2.0
   46    50   -51    56   0.09800  1.0 3.0
   46    50    51    59   0.18000  1.0 1.0
   46    50    51    59   0.16450 -1.0 2.0
   46    50    51    59   0.04450  1.0 3.0
   46    50    53    54   7.00000 -1.0 2.0
   46    50    53    55   7.00000 -1.0 2.0
   46    61    63    64   0.46850  1.0 1.0
   46    61    63    64   0.08550 -1.0 2.0
   46    61    63    64   0.09800  1.0 3.0
   46    61    63    67   0.09850  1.0 1.0
   46    61    63    67   0.15250 -1.0 2.0
   46    61    63    67  -0.50650  1.0 3.0
   47    46    50    51   0.34800  1.0 3.0
   47    46    50    53   0.00000  1.0 1.0
   47    46    61    56   0.15000  1.0 3.0
   47    46    61    62   0.15000  1.0 3.0
   47    46    61    63   0.15000  1.0 3.0
   50    46   -61    56   0.34400  1.0 1.0
   50    46   -61    56   0.09450 -1.0 2.0
   50    46   -61    56   0.11100  1.0 3.0
   50    46    61    62   0.15000  1.0 3.0
   50    46    61    63   0.31000  1.0 1.0
   50    46    61    63   0.14700 -1.0 2.0
   50    46    61    63   0.07550  1.0 3.0
   50    51    56    57   0.15000  1.0 3.0
   50    51    56    58   0.15000  1.0 3.0
   50    51   -56    61   0.34400  1.0 1.0
   50    51   -56    61   0.09450 -1.0 2.0
   50    51   -56    61   0.11100  1.0 3.0
   50    51    59    60  -0.07800  1.0 1.0
   50    51    59    60  -0.21500 -1.0 2.0
   50    51    59    60  -0.03150  1.0 3.0
   51    50    53    54   7.00000 -1.0 2.0
   51    50    53    55   7.00000 -1.0 2.0
   51    56   -61    46   0.56750  1.0 1.0
   51    56   -61    46  -0.07550 -1.0 2.0
   51    56   -61    46   0.20000  1.0 3.0
   51    56    61    62   0.15000  1.0 3.0
   51    56    61    63   0.34400  1.0 1.0
   51    56    61    63   0.09450 -1.0 2.0
   51    56    61    63   0.11100  1.0 3.0
   52    51    56    57   0.15000  1.0 3.0
   52    51    56    58   0.15000  1.0 3.0
   52    51    56    61   0.15000  1.0 3.0
   52    51    59    60   0.19450  1.0 3.0
   56    51    59    60  -0.11600  1.0 1.0
   56    51    59    60  -0.09450 -1.0 2.0
   56    51    59    60   0.21250  1.0 3.0
   56    61    63    64   0.46850  1.0 1.0
   56    61    63    64   0.08550 -1.0 2.0
   56    61    63    64   0.09800  1.0 3.0
   56    61    63    67   0.09850  1.0 1.0
   56    61    63    67   0.15250 -1.0 2.0
   56    61    63    67  -0.50650  1.0 3.0
   57    56    61    46   0.15000  1.0 3.0
   57    56    61    62   0.15000  1.0 3.0
   57    56    61    63   0.15000  1.0 3.0
   58    56    61    46   0.15000  1.0 3.0
   58    56    61    62   0.15000  1.0 3.0
   58    56    61    63   0.15000  1.0 3.0
   61    46   -50    51   0.46850  1.0 1.0
   61    46   -50    51   0.08550 -1.0 2.0
   61    46   -50    51   0.09800  1.0 3.0
   61    46    50    53   0.09850  1.0 1.0
   61    46    50    53   0.15250 -1.0 2.0
   61    46    50    53  -0.50650  1.0 3.0
   61    63    64    65   0.34800  1.0 3.0
   61    63    64    66   0.34800  1.0 3.0
   61    63    64    70   0.46850  1.0 1.0
   61    63    64    70   0.08550 -1.0 2.0
   61    63    64    70   0.09800  1.0 3.0
   61    63    67    68   7.00000 -1.0 2.0
   61    63    67    69   7.00000 -1.0 2.0
   62    61    63    64   0.34800  1.0 3.0
   62    61    63    67   0.00000  1.0 1.0
   63    64    70    71   0.15000  1.0 3.0
   63    64    70    48   0.34400  1.0 1.0
   63    64    70    48   0.09450 -1.0 2.0
   63    64    70    48   0.11100  1.0 3.0
   63    64    70    72   0.61850  1.0 1.0
   63    64    70    72  -0.22750 -1.0 2.0
   63    64    70    72   0.15300  1.0 3.0
   64    63    67    68   7.00000 -1.0 2.0
   64    63    67    69   7.00000 -1.0 2.0
   64    70    48    39   0.56750  1.0 1.0
   64    70    48    39  -0.07550 -1.0 2.0
   64    70    48    39   0.20000  1.0 3.0
   64    70    48    44   0.56750  1.0 1.0
   64    70    48    44  -0.07550 -1.0 2.0
   64    70    48    44   0.20000  1.0 3.0
   64    70    48    49   0.15000  1.0 3.0
   64    70    72    73  -0.25900  1.0 1.0
   64    70    72    73  -0.47000 -1.0 2.0
   64    70    72    73   0.11750  1.0 3.0
   65    64    70    71   0.15000  1.0 3.0
   65    64    70    48   0.15000  1.0 3.0
   65    64    70    72   0.23400  1.0 3.0
   66    64    70    71   0.15000  1.0 3.0
   66    64    70    48   0.15000  1.0 3.0
   66    64    70    72   0.23400  1.0 3.0
   70    72    73    74   3.00000 -1.0 2.0
   70    72    73    75   2.00000 -1.0 2.0
   71    70    48    39   0.15000  1.0 3.0
   71    70    48    44   0.15000  1.0 3.0
   71    70    48    49   0.15000  1.0 3.0
   71    70    72    73   0.08050  1.0 3.0
   48    39    41    42   0.30150 -1.0 2.0
   48    39   -41    43   0.36750  1.0 3.0
   48    44    46    47   0.15000  1.0 3.0
   48    44    46    50   0.34400  1.0 1.0
   48    44    46    50   0.09450 -1.0 2.0
   48    44    46    50   0.11100  1.0 3.0
   48    44    46    61   0.56750  1.0 1.0
   48    44    46    61  -0.07550 -1.0 2.0
   48    44    46    61   0.20000  1.0 3.0
   48    70    72    73  -0.25900  1.0 1.0
   48    70    72    73  -0.47000 -1.0 2.0
   48    70    72    73   0.11750  1.0 3.0
   72    70    48    39   0.62750  1.0 1.0
   72    70    48    39  -0.30950 -1.0 2.0
   72    70    48    39   0.27300  1.0 3.0
   72    70    48    44   0.62750  1.0 1.0
   72    70    48    44  -0.30950 -1.0 2.0
   72    70    48    44   0.27300  1.0 3.0
   72    70    48    49   0.23400  1.0 3.0
   72    73    75    76  -0.56150  1.0 1.0
   72    73    75    76   2.19150 -1.0 2.0
   72    73    75    79  -0.15000  1.0 1.0
   72    73    75    79   0.89550 -1.0 2.0
   72    73    75    79  -0.06900  1.0 3.0
   73    75    76    77   7.00000 -1.0 2.0
   73    75    76    78   7.00000 -1.0 2.0
   73    75    79    80   0.15000  1.0 3.0
   73    75    79    81   0.15000  1.0 3.0
   73    75    79    82   0.09700  1.0 1.0
   73    75    79    82   0.15600 -1.0 2.0
   73    75    79    82  -0.50800  1.0 3.0
   74    73    75    76   1.00000 -1.0 2.0
   74    73    75    79  -0.64400  1.0 1.0
   74    73    75    79   0.26850 -1.0 2.0
   75    79    82    83  -0.07800  1.0 1.0
   75    79    82    83  -0.21500 -1.0 2.0
   75    79    82    83  -0.03150  1.0 3.0
   76    75    79    80   0.00000  1.0 1.0
   76    75    79    81   0.00000  1.0 1.0
   76    75    79    82   0.67800  1.0 1.0
   76    75    79    82   0.47050 -1.0 2.0
   76    75    79    82  -0.62500  1.0 3.0
   79    75    76    77   7.00000 -1.0 2.0
   79    75    76    78   7.00000 -1.0 2.0
   80    79    82    83   0.19450  1.0 3.0
   81    79    82    83   0.19450  1.0 3.0
   67    63    64    65   0.00000  1.0 1.0
   67    63    64    66   0.00000  1.0 1.0
   67    63    64    70   0.09850  1.0 1.0
   67    63    64    70   0.15250 -1.0 2.0
   67    63    64    70  -0.50650  1.0 3.0
   59    51    56    57   0.23400  1.0 3.0
   59    51    56    58   0.23400  1.0 3.0
   59    51    56    61   0.86500  1.0 1.0
   59    51    56    61  -0.17500 -1.0 2.0
   59    51    56    61   0.20800  1.0 3.0
   53    50    51    52   0.00000  1.0 1.0
   53    50    51    56   0.09850  1.0 1.0
   53    50    51    56   0.15250 -1.0 2.0
   53    50    51    56  -0.50650  1.0 3.0
   53    50    51    59   0.67800  1.0 1.0
   53    50    51    59   0.47050 -1.0 2.0
   53    50    51    59  -0.62500  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
   38    30    36    37  10.50000 -1.0 2.0
   39    43    41    42  10.50000 -1.0 2.0
   46    51    50    53   1.10000 -1.0 2.0
   61    64    63    67   1.10000 -1.0 2.0
   72    75    73    74  10.50000 -1.0 2.0
   73    79    75    76  15.00000 -1.0 2.0
   77    78    76    75  15.00000 -1.0 2.0
   68    69    67    63   1.10000 -1.0 2.0
   54    55    53    50   1.10000 -1.0 2.0
END
