* LIGAND DATABASE FILE (OPLS2005)
*
001      79    81    144    218     416
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02060    71.73244   -94.68322
    3     1 S   H    _H1_     3     1.02083   103.25962    10.90779
    4     1 S   H    _H2_     4     1.02077    41.78467   114.25917
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    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     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08519   110.61667    58.74867
   26    24 S   HC   HB22    34     1.08584   110.00631   179.14591
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C6_    36     1.86404    96.87779   161.84172
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CM   _C7_    37     1.53014   107.29675   159.98602
   38    33 S   CT   _C20    76     1.54486   105.34709   -78.77969
   39    38 S   HC   _H18    77     1.08304   108.92470    62.92242
   40    38 S   HC   _H19    78     1.08259   108.96232   -57.07095
   41    38 S   HC   _H20    79     1.08323   108.95206  -177.10856
   42    37 S   CT   _C12    38     1.52418   116.76806   -93.25755
   43    42 S   HC   _H3_    39     1.13239   108.04043  -166.88982
   44    37 S   CMA  _C8_    63     1.34708   124.00585    90.86766
   45    44 S   OM   _O33    64     1.26972   124.31560   176.30880
   46    42 S   CA   _C14    40     1.52860   112.34363    79.39023
   47    42 S   CT   _C13    52     1.52922   108.68544   -49.60620
   48    47 S   HC   _H4_    53     1.09311   112.44759   168.84557
   49    44 S   OS   _O34    65     1.42142   109.93959    -3.66431
   50    46 S   CA   _C15    41     1.40684   120.76522   -93.63146
   51    50 S   HA   _H15    42     1.08972   119.00953     0.02798
   52    47 S   CD   _C5_    54     1.50802   113.76532    42.61443
   53    47 S   NO2  _N5_    60     1.48535   108.52984   -74.94639
   54    53 S   ON   _O36    61     1.23874   117.33044   -90.73828
   55    53 S   ON   _O35    62     1.23913   117.08347    88.35634
   56    49 S   CT   _C9_    66     1.42730   116.05102  -149.98021
   57    56 S   HC   _H8_    67     1.09477   107.42241   -39.98849
   58    50 S   CA   _C16    43     1.41984   123.24396   180.00000
   59    58 S   HA   _H16    44     1.08959   118.26866  -179.98022
   60    33 S   NI   _N4_    55     1.47313   112.42914    34.19896
   61    52 S   CT   _C4_    56     1.51047   117.47656   160.29233
   62    61 S   HC   _H5_    57     1.08487   108.96008    90.00577
   63    61 S   HC   _H6_    58     1.08361   109.03541   -30.23287
   64    61 S   HC   _H7_    59     1.08493   108.95047  -149.90072
   65    56 S   CT   _C10    68     1.52090   109.19913    78.68746
   66    65 S   HC   _H9_    69     1.09406   111.29992    62.60935
   67    65 S   HC   _H10    70     1.09566   110.37135  -176.67987
   68    65 S   HC   _H11    71     1.09632   111.12800   -58.61584
   69    56 S   CT   _C11    72     1.52074   109.21499  -158.70884
   70    69 S   HC   _H12    73     1.09408   111.34212   -62.59148
   71    69 S   HC   _H13    74     1.09583   110.38188   176.67169
   72    69 S   HC   _H14    75     1.09601   111.09786    58.60586
   73    58 S   CA   _C17    45     1.40646   123.29511    -0.07133
   74    73 S   HA   _H17    46     1.08279   122.22074   179.94766
   75    73 S   CB   _C18    47     1.40638   114.38674     0.08623
   76    46 S   CB   _C19    48     1.40664   124.85161    86.30832
   77    76 S   N5A  _N6_    49     1.33877   129.45077     0.08156
   78    77 S   OA   _O37    50     1.38411   105.88068  -179.98022
   79    75 S   N5A  _N7_    51     1.33908   129.48441   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  10   5   4   3
  15   2   1   1  18   7   3   2   1  19   8   9   2  14  12   6
  10   8   4   8   4   1   1   9   8   6   3   4   3   2   1   1
   7   3   2   1   3   2   1   1   6   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    60    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    42    52    60    44    38    39    40    41  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    42    43    46    47    52    60    61    44    45    49    38    39    40    41  
   35    36  
   36  
    0  
   42    43    46    50    76    47    48    52    60    53    44    45    49    56    38    39    40    41  
   39    40    41    42    44    52    60  
   40    41    60  
   41    60  
   60  
   43    46    50    51    58    75    76    77    47    48    52    60    61    53    54    55    44    45    49  
   46    50    76    47    48    52    53    44  
   45    49    56    57    65    69    46    47    60  
   49    56  
   50    51    58    59    73    75    76    77    78    79    47    48    52    53  
   48    52    60    61    62    63    64    53    54    55    50    76  
   52    60    61    53    54    55  
   56    57    65    66    67    68    69    70    71    72  
   51    58    59    73    74    75    76    77  
   58    59    73    76  
   60    61    62    63    64    53    54    55  
   54    55    60    61  
   55  
    0  
   57    65    66    67    68    69    70    71    72  
   65    66    67    68    69    70    71    72  
   59    73    74    75    76    79  
   73    74    75  
   61    62    63    64  
   62    63    64  
   63    64  
   64  
    0  
   66    67    68    69    70    71    72  
   67    68    69  
   68    69  
   69  
   70    71    72  
   71    72  
   72  
    0  
   74    75    76    77    78    79  
   75    76    79  
   76    77    78    79  
   77    78    79  
   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   0.387700   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  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   45   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   46   3.5500   0.0700  -0.344200   2.5000   1.7750   0.001000000  -0.843144165
   47   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5500   0.0700  -0.074000   2.0020   1.7750   0.001000000  -0.843144165
   51   2.4200   0.0300   0.155200   1.3810   1.2100   0.030040813   0.268726247
   52   3.7500   0.1050   0.353600   2.0020   1.7750   0.023028004  -0.852763146
   53   3.2500   0.1200   0.540000   1.8650   1.6500   0.020864068  -0.347800883
   54   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   55   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   56   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0700  -0.074000   2.0020   1.7750   0.001000000  -0.843144165
   59   2.4200   0.0300   0.155200   1.3810   1.2100   0.030040813   0.268726247
   60   3.2800   0.1700  -0.609900   1.8540   1.6400   0.005000000   0.000000000
   61   3.5000   0.0660  -0.143900   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5500   0.0700  -0.476100   2.0020   1.7750   0.001000000  -0.843144165
   74   2.4200   0.0300   0.246900   1.3810   1.2100   0.030040813   0.268726247
   75   3.5500   0.0700   0.522500   2.5000   1.7750   0.001000000  -0.843144165
   76   3.5500   0.0700   0.522500   2.5000   1.7750   0.001000000  -0.843144165
   77   3.2800   0.1700  -0.399000   1.8000   1.6000   0.001000000  -0.511443539
   78   3.0000   0.1700   0.049000   1.7000   1.5000   0.001000000  -0.126889456
   79   3.2800   0.1700  -0.399000   1.8000   1.6000   0.001000000  -0.511443539
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    60   315.000  1.435
   33    38   268.000  1.529
   37    42   317.000  1.510
   37    44   465.000  1.376
   42    43   340.000  1.090
   42    46   317.000  1.510
   42    47   268.000  1.529
   46    50   469.000  1.400
   46    76   475.000  1.379
   50    51   367.000  1.080
   50    58   469.000  1.400
   58    59   367.000  1.080
   58    73   469.000  1.400
   73    74   367.000  1.080
   73    75   475.000  1.379
   75    76   400.000  1.418
   75    79   515.000  1.335
   76    77   515.000  1.335
   77    78   462.000  1.399
   78    79   462.000  1.399
   47    48   340.000  1.090
   47    52   270.000  1.508
   47    53   375.000  1.490
   52    60   500.000  1.261
   52    61   270.000  1.508
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   53    54   550.000  1.225
   53    55   550.000  1.225
   44    45   745.000  1.250
   44    49   440.000  1.360
   49    56   320.000  1.410
   56    57   340.000  1.090
   56    65   268.000  1.529
   56    69   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   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    60    75.00000  111.34000
   29    33    38    75.00000  111.63000
   33    37    42    65.00000  117.92700
   33    37    44    70.00000  124.00000
   33    60    52    70.00000  113.48600
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   37    42    43    35.00000  109.50000
   37    42    46    70.00000  112.99600
   37    42    47    70.00000  112.02700
   37    44    45    65.00000  137.10300
   37    44    49    80.00000  120.01400
   42    46    50    70.00000  120.00000
   42    46    76    70.00000  120.00000
   42    47    48    37.50000  110.70000
   42    47    52    70.00000  111.76100
   42    47    53    63.00000  111.10000
   46    42    43    35.00000  109.50000
   46    50    51    35.00000  120.00000
   46    50    58    63.00000  120.00000
   46    76    75    65.00000  118.98700
   46    76    77    60.00000  134.84400
   50    58    59    35.00000  120.00000
   50    58    73    63.00000  120.00000
   58    50    51    35.00000  120.00000
   58    73    74    35.00000  120.00000
   58    73    75    70.00000  117.01800
   73    58    59    35.00000  120.00000
   73    75    76    65.00000  118.98700
   73    75    79    60.00000  134.84400
   75    73    74    40.00000  121.44600
   75    76    77    80.00000  113.57000
   75    79    78   120.00000  103.45200
   76    46    50    70.00000  117.01800
   76    77    78   120.00000  103.45200
   77    78    79   120.00000  111.70000
   79    75    76    80.00000  113.57000
   47    42    43    37.50000  110.70000
   47    42    46    70.00000  112.17500
   47    52    60    65.00000  122.10100
   47    52    61    65.00000  114.98000
   47    53    54    80.00000  117.50000
   47    53    55    80.00000  117.50000
   52    47    48    45.00000  109.49600
   52    61    62    45.00000  109.49600
   52    61    63    45.00000  109.49600
   52    61    64    45.00000  109.49600
   60    33    37    75.00000  110.00000
   61    52    60    65.00000  122.10100
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   53    47    48    35.00000  105.00000
   53    47    52    75.00000  107.83000
   55    53    54    80.00000  125.30000
   44    37    42    70.00000  124.00000
   44    49    56    90.00000  111.18400
   49    44    45    65.00000  121.00000
   49    56    57    35.00000  109.50000
   49    56    65    50.00000  109.50000
   49    56    69    50.00000  109.50000
   56    65    66    37.50000  110.70000
   56    65    67    37.50000  110.70000
   56    65    68    37.50000  110.70000
   56    69    70    37.50000  110.70000
   56    69    71    37.50000  110.70000
   56    69    72    37.50000  110.70000
   65    56    57    37.50000  110.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   69    56    57    37.50000  110.70000
   69    56    65    58.35000  112.70000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   38    33    37    70.00000  112.02700
   38    33    60    80.00000  110.18800
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    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    60   0.01700  1.0 1.0
   24    29    33    60  -0.23550 -1.0 2.0
   24    29    33    60   0.21350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    42   0.30250  1.0 1.0
   29    33    37    42  -0.14950 -1.0 2.0
   29    33    37    42   0.36900  1.0 3.0
   29    33    37    44   0.42700  1.0 1.0
   29    33    37    44  -0.70350 -1.0 2.0
   29    33    37    44  -0.43150  1.0 3.0
   29    33    60    52  -0.12500  1.0 1.0
   29    33    60    52  -0.12500 -1.0 2.0
   29    33    60    52   0.25000  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   33    37    42    43   0.34800  1.0 3.0
   33    37    42    46   0.09700  1.0 1.0
   33    37    42    46   0.15600 -1.0 2.0
   33    37    42    46  -0.50800  1.0 3.0
   33    37    42    47   0.46850  1.0 1.0
   33    37    42    47   0.08550 -1.0 2.0
   33    37    42    47   0.09800  1.0 3.0
   33    37    44    45   7.00000 -1.0 2.0
   33    37    44    49   7.00000 -1.0 2.0
   37    33    60    52  -0.12500  1.0 1.0
   37    33    60    52  -0.12500 -1.0 2.0
   37    33    60    52   0.25000  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    38    41   0.15000  1.0 3.0
   37    42    46    50   0.18050 -1.0 2.0
   37    42    46    76   0.18050 -1.0 2.0
   37    42    47    48   0.15000  1.0 3.0
   37    42   -47    52   0.31000  1.0 1.0
   37    42   -47    52   0.14700 -1.0 2.0
   37    42   -47    52   0.07550  1.0 3.0
   37    42    47    53   0.56750  1.0 1.0
   37    42    47    53  -0.07550 -1.0 2.0
   37    42    47    53   0.20000  1.0 3.0
   37    44    49    56  -2.26850  1.0 1.0
   37    44    49    56   3.39050 -1.0 2.0
   42    37    44    45   7.00000 -1.0 2.0
   42    37    44    49   7.00000 -1.0 2.0
   42    46    50    51   3.62500 -1.0 2.0
   42    46    50    58   3.62500 -1.0 2.0
   42    46    76    75   3.62500 -1.0 2.0
   42    46    76    77   3.62500 -1.0 2.0
   42    47    52    60   0.00000  1.0 1.0
   42    47    52    61   0.46850  1.0 1.0
   42    47    52    61   0.08550 -1.0 2.0
   42    47    52    61   0.09800  1.0 3.0
   42    47    53    54   0.03200 -1.0 2.0
   42    47    53    55   0.03200 -1.0 2.0
   43    42    46    50   0.00000  1.0 1.0
   43    42    46    76   0.00000  1.0 1.0
   43    42    47    48   0.15000  1.0 3.0
   43    42    47    52   0.15000  1.0 3.0
   43    42    47    53   0.15000  1.0 3.0
   46    42    47    48   0.43200  1.0 3.0
   46    42    47    52   0.21200  1.0 1.0
   46    42    47    52   0.16900 -1.0 2.0
   46    42    47    52  -1.15100  1.0 3.0
   46    42    47    53   0.56750  1.0 1.0
   46    42    47    53  -0.07550 -1.0 2.0
   46    42    47    53   0.20000  1.0 3.0
   46    50    58    59   3.62500 -1.0 2.0
   46    50    58    73   3.62500 -1.0 2.0
   46    76    77    78   3.62500 -1.0 2.0
   50    46    76    75   3.62500 -1.0 2.0
   50    46    76    77   3.62500 -1.0 2.0
   50    58    73    74   3.62500 -1.0 2.0
   50    58   -73    75   3.62500 -1.0 2.0
   51    50    58    59   3.62500 -1.0 2.0
   51    50    58    73   3.62500 -1.0 2.0
   58    73    75    76   3.62500 -1.0 2.0
   58    73    75    79   3.62500 -1.0 2.0
   59    58    73    74   3.62500 -1.0 2.0
   59    58    73    75   3.62500 -1.0 2.0
   73    75   -76    46   3.62500 -1.0 2.0
   73    75    76    77   3.62500 -1.0 2.0
   73    75    79    78   3.62500 -1.0 2.0
   74    73    75    76   3.62500 -1.0 2.0
   74    73    75    79   3.62500 -1.0 2.0
   75    76   -77    78   3.62500 -1.0 2.0
   76    46    50    51   3.62500 -1.0 2.0
   76    46   -50    58   3.62500 -1.0 2.0
   76    75   -79    78   3.62500 -1.0 2.0
   76    77   -78    79   3.62500 -1.0 2.0
   77    78   -79    75   3.62500 -1.0 2.0
   79    75    76    46   3.62500 -1.0 2.0
   79    75   -76    77   3.62500 -1.0 2.0
   47    42    46    50   0.04150 -1.0 2.0
   47    42    46    76   0.04150 -1.0 2.0
   47    52   -60    33   6.00000 -1.0 2.0
   47    52    61    62   0.00000  1.0 1.0
   47    52    61    63   0.00000  1.0 1.0
   47    52    61    64   0.00000  1.0 1.0
   48    47    52    60   0.00000  1.0 1.0
   48    47    52    61   0.00000  1.0 1.0
   48    47    53    54   0.00000  1.0 1.0
   48    47    53    55   0.00000  1.0 1.0
   52    47    53    54   0.50000 -1.0 2.0
   52    47    53    55   0.50000 -1.0 2.0
   60    33   -37    42   0.09700  1.0 1.0
   60    33   -37    42   0.15600 -1.0 2.0
   60    33   -37    42  -0.50800  1.0 3.0
   60    33    37    44   0.09700  1.0 1.0
   60    33    37    44   0.15600 -1.0 2.0
   60    33    37    44  -0.50800  1.0 3.0
   60    33    38    39   0.15000  1.0 3.0
   60    33    38    40   0.15000  1.0 3.0
   60    33    38    41   0.15000  1.0 3.0
   60    52    61    62   0.00000  1.0 1.0
   60    52    61    63   0.00000  1.0 1.0
   60    52    61    64   0.00000  1.0 1.0
   61    52    60    33   6.00000 -1.0 2.0
   53    47    52    60   0.00000  1.0 1.0
   53    47    52    61   0.00000  1.0 1.0
   44    37    42    43   0.00000  1.0 1.0
   44    37    42    46   1.44450  1.0 1.0
   44    37    42    46   0.06600 -1.0 2.0
   44    37    42    46   0.29250  1.0 3.0
   44    37    42    47   0.09850  1.0 1.0
   44    37    42    47   0.15250 -1.0 2.0
   44    37    42    47  -0.50650  1.0 3.0
   44    49    56    57   0.08050  1.0 3.0
   44    49    56    65  -0.46850  1.0 1.0
   44    49    56    65   0.09300 -1.0 2.0
   44    49    56    65  -0.12850  1.0 3.0
   44    49    56    69  -0.46850  1.0 1.0
   44    49    56    69   0.09300 -1.0 2.0
   44    49    56    69  -0.12850  1.0 3.0
   45    44    49    56   2.00000 -1.0 2.0
   49    56    65    66   0.23400  1.0 3.0
   49    56    65    67   0.23400  1.0 3.0
   49    56    65    68   0.23400  1.0 3.0
   49    56    69    70   0.23400  1.0 3.0
   49    56    69    71   0.23400  1.0 3.0
   49    56    69    72   0.23400  1.0 3.0
   57    56    65    66   0.15000  1.0 3.0
   57    56    65    67   0.15000  1.0 3.0
   57    56    65    68   0.15000  1.0 3.0
   57    56    69    70   0.15000  1.0 3.0
   57    56    69    71   0.15000  1.0 3.0
   57    56    69    72   0.15000  1.0 3.0
   65    56    69    70   0.15000  1.0 3.0
   65    56    69    71   0.15000  1.0 3.0
   65    56    69    72   0.15000  1.0 3.0
   69    56    65    66   0.15000  1.0 3.0
   69    56    65    67   0.15000  1.0 3.0
   69    56    65    68   0.15000  1.0 3.0
   38    33    37    42   0.46850  1.0 1.0
   38    33    37    42   0.08550 -1.0 2.0
   38    33    37    42   0.09800  1.0 3.0
   38    33    37    44   0.09850  1.0 1.0
   38    33    37    44   0.15250 -1.0 2.0
   38    33    37    44  -0.50650  1.0 3.0
   38    33    60    52  -0.12500  1.0 1.0
   38    33    60    52  -0.12500 -1.0 2.0
   38    33    60    52   0.25000  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
   35    30    34    36  10.50000 -1.0 2.0
   33    42    37    44   1.10000 -1.0 2.0
   50    76    46    42   4.00000 -1.0 2.0
   58    51    50    46   1.10000 -1.0 2.0
   73    59    58    50   1.10000 -1.0 2.0
   75    74    73    58   1.10000 -1.0 2.0
   76    79    75    73   4.00000 -1.0 2.0
   75    77    76    46   4.00000 -1.0 2.0
   47    61    52    60  10.50000 -1.0 2.0
   54    47    53    55  10.50000 -1.0 2.0
   45    49    44    37   1.10000 -1.0 2.0
END
