* LIGAND DATABASE FILE (OPLS2005)
*
001      79    82    154    247     443
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02057   103.22960   -39.43488
    3     1 S   H    _H1_     3     1.02037    71.65233    66.13726
    4     1 S   H    _H2_     4     1.02137    41.90919  -142.75890
    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     1.08612   109.94660   179.10082
   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   _C8_    36     1.84942    97.28470  -158.15934
   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   CO4  _C9_    37     1.52063   104.43308  -160.02957
   38    37 S   O    _O34    38     1.22532   125.12121   -70.42596
   39    33 S   CT   _C10    55     1.54545   110.02343    74.75656
   40    39 S   HC   _H5_    56     1.10255   106.95446   -36.60003
   41    37 S   CD   _C4_    39     1.50374   118.29270   106.82767
   42    39 S   CT   _C16    57     1.52567   118.31935    80.85986
   43    42 S   HC   _H16    58     1.08972   109.97327    59.98348
   44    42 S   HC   _H17    59     1.08978   109.91877   -60.97576
   45    41 S   CT   _C5_    40     1.50114   119.32944   -22.79870
   46    45 S   HC   _H8_    41     1.09804   106.91122   153.80279
   47    42 S   OS   _O36    60     1.41624   108.55892   179.50623
   48    41 S   NI   _N4_    78     1.29237   119.38081   158.09957
   49    48 S   H    _H3_    79     1.02445   109.11618     0.06561
   50    45 S   CO4  _C6_    42     1.51231   114.56066    36.96618
   51    50 S   O    _O33    43     1.23431   120.40075   165.44111
   52    47 S   CO4  _C17    61     1.37186   116.33216  -180.00000
   53    52 S   O    _O37    62     1.22606   124.65510    -0.03426
   54    45 S   CT   _C18    74     1.52343   110.11502   -88.49521
   55    54 S   HC   _H20    75     1.09022   110.01386    63.30050
   56    54 S   HC   _H21    76     1.08994   110.02241   -56.68110
   57    54 S   HC   _H22    77     1.09063   109.99828  -176.68743
   58    33 S   CT1  _C7_    44     1.53103   110.67677   -36.31713
   59    58 S   HC   _H4_    45     1.09970   108.60657    38.36045
   60    52 S   N    _N7_    63     1.37292   111.00447  -179.98022
   61    60 S   H    _H18    64     1.01427   119.31075   179.97202
   62    60 S   H    _H19    65     1.01474   121.37960    -0.02798
   63    58 S   NT   _N5_    46     1.47744   106.97405   151.26071
   64    63 S   CT   _C12    47     1.47170   119.56088   101.66910
   65    64 S   HC   _H9_    48     1.09608   108.46308   114.71279
   66    64 S   HC   _H10    49     1.09113   115.41616    -5.84010
   67    64 S   C3T  _C13    50     1.48890   106.51442  -127.06664
   68    67 S   HC   _H6_    51     1.07787   116.33275  -135.66302
   69    67 S   C3T  _C14    52     1.48728   109.03052     5.03501
   70    69 S   HC   _H7_    53     1.08020   119.95773  -140.99780
   71    63 S   CO   _C11    54     1.48648   107.66482   -24.59218
   72    67 S   NP   _N6_    71     1.44195   120.07128    69.83892
   73    72 S   H    _H11    72     1.01873   116.28132    12.69611
   74    72 S   H    _H12    73     1.02181   115.52403   157.97581
   75    71 S   OS   _O35    66     1.43078   110.57189  -113.14793
   76    75 S   CT   _C15    67     1.41735   111.22215   -43.80237
   77    76 S   HC   _H13    68     1.09259   109.52633  -179.97202
   78    76 S   HC   _H14    69     1.09319   109.50024    59.22973
   79    76 S   HC   _H15    70     1.09270   108.97368   -60.34171
  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
  20   2   1   1  15   5  19   9  11  11   4   3  12   8   6   3
   1  10   4   4   3   4   2   1   1   9   3   2   1   1  11  11
   6   5   8   6   7   5   8   3   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    58    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    50    58    59    63    71    39    40    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    45    50    51    58    59    63    64    69    71    39    40    42    43    44    47    75    48  
   35    36  
   36  
    0  
   38    41    45    46    50    58    59    63    71    39    40    42    54    48    49  
   41    45    58    39    48  
   40    42    43    44    47    52    75    76    72    41    50    58    59    63    64    67    69    70    71  
   42    43    44    47    75    58    63    69    71  
   45    46    50    51    58    54    55    56    57    48    49  
   43    44    47    52    53    60    75    58    63    69    71  
   44    47    52    71  
   47    52    71  
   46    50    51    58    59    63    54    55    56    57    48    49  
   50    51    58    54    55    56    57    48  
   52    53    60    61    62    71  
   49    50    54  
    0  
   51    58    59    63    64    71    54    55    56    57  
   58    59    63    54  
   53    60    61    62  
   60    61    62  
   55    56    57    58  
   56    57  
   57  
    0  
   59    63    64    65    66    67    69    71    75  
   63    64    71  
   61    62  
   62  
    0  
   64    65    66    67    68    69    70    71    75    76    72  
   65    66    67    68    69    70    71    75    72    73    74  
   66    67    68    69    71    72  
   67    68    69    71    72  
   68    69    70    71    75    72    73    74  
   69    70    71    72    73    74  
   70    71    75    76    72    73    74  
   71    75    72    73    74  
   75    76    77    78    79    72    73    74  
   73    74    75  
   74  
    0  
   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   0.167500   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   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   41   3.7500   0.1050   0.353600   2.0020   1.7750   0.023028004  -0.852763146
   42   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   44   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   45   3.5000   0.0660  -0.023900   1.9750   1.7500   0.005000000  -0.741685710
   46   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   48   3.2800   0.1700  -0.672400   1.8540   1.6400   0.005000000   0.000000000
   49   0.5000   0.0300   0.282700   0.9960   0.8600   0.030040813  -0.651083722
   50   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   52   3.7500   0.1050   0.632500   1.9250   1.7000   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.497000   1.8100   1.6000   0.001000000  -1.480495490
   54   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.2500   0.1700  -0.883900   1.8100   1.6000   0.054801302  -1.445846770
   61   0.5000   0.0300   0.414200   1.5900   1.4000   0.030040813  -0.651083722
   62   0.5000   0.0300   0.414200   1.5900   1.4000   0.030040813  -0.651083722
   63   3.3000   0.1700  -0.455000   1.9050   1.6860   0.051222218  -2.220205820
   64   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   67   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   69   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   71   3.5000   0.0660   0.322500   1.9750   1.7500   0.005000000  -0.741685710
   72   3.2500   0.1700   0.135000   2.1950   1.9500   0.003973653   1.685851020
   73   0.5000   0.0300   0.310000   0.9960   0.8600   0.030040813  -0.651083722
   74   0.5000   0.0300   0.310000   0.9960   0.8600   0.030040813  -0.651083722
   75   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.030000   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  1.522
   33    58   268.000  1.529
   33    39   268.000  1.529
   37    38   570.000  1.229
   37    41   275.000  1.494
   41    45   270.000  1.508
   41    48   500.000  1.261
   45    46   340.000  1.090
   45    50   317.000  1.522
   45    54   268.000  1.529
   50    51   570.000  1.229
   50    58   255.000  1.522
   58    59   340.000  1.090
   58    63   305.000  1.457
   63    64   382.000  1.448
   63    71   340.000  1.430
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   275.000  1.510
   67    68   340.000  1.088
   67    69   260.000  1.509
   67    72   315.000  1.448
   69    70   340.000  1.088
   69    71   275.000  1.510
   69    72   315.000  1.448
   71    39   250.000  1.527
   71    75   320.000  1.380
   39    40   340.000  1.090
   39    42   268.000  1.529
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    47   320.000  1.410
   47    52   214.000  1.327
   52    53   570.000  1.229
   52    60   435.000  1.380
   60    61   434.000  1.010
   60    62   434.000  1.010
   75    76   320.000  1.410
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   72    73   434.000  1.010
   72    74   434.000  1.010
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   340.000  1.090
   48    49   434.000  1.010
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  110.18000
   29    33    58    75.00000  108.68000
   29    33    39    75.00000  111.63000
   33    37    38    80.00000  120.40000
   33    37    41    60.00000  115.38000
   33    58    50    70.00000  110.61500
   33    58    59    37.50000  110.70000
   33    58    63    80.00000  111.22000
   33    39    71    75.00000  109.43000
   33    39    40    37.50000  110.70000
   33    39    42    58.35000  112.70000
   37    41    45    60.00000  116.68000
   37    41    48    60.00000  126.98800
   41    37    38    75.00000  122.07900
   41    45    46    45.00000  109.49600
   41    45    50    70.00000  109.29000
   41    45    54    70.00000  111.76100
   41    48    49    35.00000  113.00000
   45    50    51    80.00000  120.40000
   45    50    58    65.00000  117.09000
   45    54    55    37.50000  110.70000
   45    54    56    37.50000  110.70000
   45    54    57    37.50000  110.70000
   50    45    46    35.00000  109.50000
   50    58    59    45.00000  110.09800
   50    58    63    75.00000  112.91400
   58    33    37    63.00000  111.10000
   58    50    51    75.00000  123.42600
   58    63    64    51.80000  107.20000
   58    63    71    80.00000  111.82000
   63    58    59    50.00000  109.55000
   63    64    65    35.00000  109.50000
   63    64    66    35.00000  109.50000
   63    64    67    56.20000  109.47000
   63    71    69    70.00000  117.14000
   63    71    39    70.00000  117.14000
   63    71    75   100.00000  112.06800
   64    67    68    40.00000  115.04500
   64    67    69    60.00000  120.94000
   64    67    72    80.00000  111.20000
   66    64    65    33.00000  107.80000
   67    64    65    45.00000  109.38400
   67    64    66    45.00000  109.38400
   67    69    70    37.50000  117.20000
   67    69    71    60.00000  120.94000
   67    69    72    30.00000   60.00000
   67    72    69    10.00000   60.00000
   67    72    73    35.00000  109.50000
   67    72    74    35.00000  109.50000
   69    67    68    37.50000  117.20000
   69    71    39    65.00000  112.71400
   69    71    75    90.00000  108.56700
   69    72    73    35.00000  109.50000
   69    72    74    35.00000  109.50000
   71    63    64    80.00000  111.82000
   71    69    70    40.00000  115.04500
   71    39    40    45.00000  108.72000
   71    39    42    75.00000  109.43000
   71    75    76    60.00000  109.50000
   39    33    37    63.00000  111.10000
   39    33    58    58.35000  112.70000
   39    42    43    37.50000  110.70000
   39    42    44    37.50000  110.70000
   39    42    47    50.00000  109.50000
   42    39    40    37.50000  110.70000
   42    47    52    83.00000  116.90000
   44    42    43    33.00000  107.80000
   47    42    43    35.00000  109.50000
   47    42    44    35.00000  109.50000
   47    52    53    83.00000  123.40000
   47    52    60   110.00000  108.75700
   52    60    61    50.00000  116.34900
   52    60    62    50.00000  116.34900
   60    52    53    85.00000  125.96000
   62    60    61    35.00000  120.00000
   75    71    39    90.00000  108.56700
   75    76    77    35.00000  109.50000
   75    76    78    35.00000  109.50000
   75    76    79    35.00000  109.50000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   72    67    68    35.00000  109.50000
   72    67    69    30.00000   60.00000
   72    69    70    35.00000  109.50000
   72    69    71    80.00000  111.20000
   74    72    73    35.00000  109.50000
   54    45    46    37.50000  110.70000
   54    45    50    63.00000  111.10000
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    33.00000  107.80000
   48    41    45    65.00000  122.10100
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   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    58   0.01700  1.0 1.0
   24    29    33    58  -0.23550 -1.0 2.0
   24    29    33    58   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   0.30150 -1.0 2.0
   29    33    37    41   0.65300  1.0 1.0
   29    33    37    41  -0.03850 -1.0 2.0
   29    33    37    41   0.33900  1.0 3.0
   29    33    58    50  -2.17200  1.0 1.0
   29    33    58    50  -0.85700 -1.0 2.0
   29    33    58    59   0.15000  1.0 3.0
   29    33    58    63   0.56750  1.0 1.0
   29    33    58    63  -0.07550 -1.0 2.0
   29    33    58    63   0.20000  1.0 3.0
   29    33    39    71   0.44750  1.0 1.0
   29    33    39    71  -0.17800 -1.0 2.0
   29    33    39    71   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    42   0.44750  1.0 1.0
   29    33    39    42  -0.17800 -1.0 2.0
   29    33    39    42   0.20200  1.0 3.0
   33    37    41    45   0.25700  1.0 1.0
   33    37    41    45   0.66200 -1.0 2.0
   33    37    41    45   0.04450  1.0 3.0
   33    37    41    48   1.50000 -1.0 2.0
   33    58    63    64   0.23450  1.0 1.0
   33    58    63    64   0.02050 -1.0 2.0
   33    58    63    64   0.25250  1.0 3.0
   33    58   -63    71   0.23450  1.0 1.0
   33    58   -63    71   0.02050 -1.0 2.0
   33    58   -63    71   0.25250  1.0 3.0
   33    39    42    43   0.15000  1.0 3.0
   33    39    42    44   0.15000  1.0 3.0
   33    39    42    47   0.62750  1.0 1.0
   33    39    42    47  -0.30950 -1.0 2.0
   33    39    42    47   0.27300  1.0 3.0
   37    33    58    50  -0.84850  1.0 1.0
   37    33    58    50  -0.22800 -1.0 2.0
   37    33    58    50   0.29250  1.0 3.0
   37    33    58    59  -0.03800  1.0 3.0
   37    33    58    63  -3.56550  1.0 1.0
   37    33    58    63  -0.67500 -1.0 2.0
   37    33    58    63   1.11300  1.0 3.0
   37    33    39    71  -0.95700  1.0 1.0
   37    33    39    71  -0.18200 -1.0 2.0
   37    33    39    71   0.29450  1.0 3.0
   37    33    39    40  -0.11250  1.0 3.0
   37    33    39    42  -0.95700  1.0 1.0
   37    33    39    42  -0.18200 -1.0 2.0
   37    33    39    42   0.29450  1.0 3.0
   37    41    45    46   0.00000  1.0 1.0
   37    41   -45    50   0.00000  1.0 1.0
   37    41    45    54   0.00000  1.0 1.0
   37    41    48    49   6.00000 -1.0 2.0
   38    37    41    45   1.00000 -1.0 2.0
   38    37    41    48   1.00000 -1.0 2.0
   41    45    50    51   0.30150 -1.0 2.0
   41    45    50    58   0.65300  1.0 1.0
   41    45    50    58  -0.03850 -1.0 2.0
   41    45    50    58   0.33900  1.0 3.0
   41    45    54    55   0.15000  1.0 3.0
   41    45    54    56   0.15000  1.0 3.0
   41    45    54    57   0.15000  1.0 3.0
   45    41    48    49   6.00000 -1.0 2.0
   45    50   -58    33   0.60050  1.0 1.0
   45    50   -58    33   0.05600 -1.0 2.0
   45    50   -58    33   0.26150  1.0 3.0
   45    50    58    59   0.00000  1.0 1.0
   45    50    58    63  -0.05600  1.0 1.0
   45    50    58    63   0.24350 -1.0 2.0
   45    50    58    63   1.01150  1.0 3.0
   46    45    50    51   0.00000  1.0 1.0
   46    45    50    58   0.00000  1.0 1.0
   46    45    54    55   0.15000  1.0 3.0
   46    45    54    56   0.15000  1.0 3.0
   46    45    54    57   0.15000  1.0 3.0
   50    45    54    55  -0.11250  1.0 3.0
   50    45    54    56  -0.11250  1.0 3.0
   50    45    54    57  -0.11250  1.0 3.0
   50    58    63    64  -1.76800  1.0 1.0
   50    58    63    64   1.02600 -1.0 2.0
   50    58    63    64   0.19700  1.0 3.0
   50    58    63    71  -1.76800  1.0 1.0
   50    58    63    71   1.02600 -1.0 2.0
   50    58    63    71   0.19700  1.0 3.0
   51    50    58    33   0.00000  1.0 1.0
   51    50    58    59   0.00000  1.0 1.0
   51    50    58    63   0.30150 -1.0 2.0
   58    33    37    38   0.30150 -1.0 2.0
   58    33   -37    41   0.65300  1.0 1.0
   58    33   -37    41  -0.03850 -1.0 2.0
   58    33   -37    41   0.33900  1.0 3.0
   58    33   -39    71   3.97050  1.0 1.0
   58    33    39    40   0.15000  1.0 3.0
   58    33    39    42   0.56750  1.0 1.0
   58    33    39    42  -0.07550 -1.0 2.0
   58    33    39    42   0.20000  1.0 3.0
   58    63    64    65   0.28000  1.0 3.0
   58    63    64    66   0.28000  1.0 3.0
   58    63    64    67   0.23450  1.0 1.0
   58    63    64    67   0.02050 -1.0 2.0
   58    63    64    67   0.25250  1.0 3.0
   58    63    71    69   0.23450  1.0 1.0
   58    63    71    69   0.02050 -1.0 2.0
   58    63    71    69   0.25250  1.0 3.0
   58    63   -71    39   0.23450  1.0 1.0
   58    63   -71    39   0.02050 -1.0 2.0
   58    63   -71    39   0.25250  1.0 3.0
   58    63    71    75   1.00600  1.0 1.0
   58    63    71    75  -1.41450 -1.0 2.0
   58    63    71    75   0.25150  1.0 3.0
   59    58    63    64   0.28000  1.0 3.0
   59    58    63    71   0.10550  1.0 3.0
   63    64    67    68   0.15000  1.0 3.0
   63    64   -67    69   1.53400  1.0 1.0
   63    64   -67    69  -0.09950 -1.0 2.0
   63    64   -67    69   0.05700  1.0 3.0
   63    64    67    72   0.99100  1.0 1.0
   63    64    67    72  -1.80900 -1.0 2.0
   63    71   -39    33   1.53400  1.0 1.0
   63    71   -39    33  -0.09950 -1.0 2.0
   63    71   -39    33   0.05700  1.0 3.0
   63    71    39    40   0.15000  1.0 3.0
   63    71    39    42   1.53400  1.0 1.0
   63    71    39    42  -0.09950 -1.0 2.0
   63    71    39    42   0.05700  1.0 3.0
   63    71    75    76  -1.02450  1.0 1.0
   63    71    75    76  -0.46500 -1.0 2.0
   63    71    75    76   0.47400  1.0 3.0
   64    63   -71    69   0.23450  1.0 1.0
   64    63   -71    69   0.02050 -1.0 2.0
   64    63   -71    69   0.25250  1.0 3.0
   64    63    71    39   0.23450  1.0 1.0
   64    63    71    39   0.02050 -1.0 2.0
   64    63    71    39   0.25250  1.0 3.0
   64    63    71    75   1.00600  1.0 1.0
   64    63    71    75  -1.41450 -1.0 2.0
   64    63    71    75   0.25150  1.0 3.0
   64    67    69    70   0.15000  1.0 3.0
   64    67   -69    71   3.97050  1.0 1.0
   64    67   -69    72   1.36600  1.0 1.0
   64    67   -69    72  -0.11450 -1.0 2.0
   64    67   -69    72   0.24250  1.0 3.0
   64    67   -72    69   0.47100  1.0 1.0
   64    67    72    73   0.17350  1.0 3.0
   64    67    72    74   0.17350  1.0 3.0
   65    64    67    68   0.15000  1.0 3.0
   65    64    67    69   0.15000  1.0 3.0
   65    64    67    72   0.19200  1.0 3.0
   66    64    67    68   0.15000  1.0 3.0
   66    64    67    69   0.15000  1.0 3.0
   66    64    67    72   0.19200  1.0 3.0
   67    69   -71    63   1.53400  1.0 1.0
   67    69   -71    63  -0.09950 -1.0 2.0
   67    69   -71    63   0.05700  1.0 3.0
   67    69    71    39   0.07850  1.0 1.0
   67    69    71    39  -0.03950 -1.0 2.0
   67    69    71    39   0.67350  1.0 3.0
   67    69    71    75  -0.26800  1.0 1.0
   67    69    71    75   0.69150 -1.0 2.0
   67    69    71    75  -0.48750  1.0 3.0
   67    69   -72    73   0.17350  1.0 3.0
   67    69   -72    74   0.17350  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    71   0.15000  1.0 3.0
   68    67   -69    72   0.19200  1.0 3.0
   68    67   -72    69   0.15000  1.0 3.0
   68    67    72    73   0.13050  1.0 3.0
   68    67    72    74   0.13050  1.0 3.0
   69    67   -72    73   0.17350  1.0 3.0
   69    67   -72    74   0.17350  1.0 3.0
   69    71    39    33   0.47050  1.0 1.0
   69    71    39    33   0.03900 -1.0 2.0
   69    71    39    33   0.20100  1.0 3.0
   69    71    39    40   0.15000  1.0 3.0
   69    71    39    42   0.47050  1.0 1.0
   69    71    39    42   0.03900 -1.0 2.0
   69    71    39    42   0.20100  1.0 3.0
   69    71    75    76   0.06250  1.0 1.0
   69    71    75    76  -0.01100 -1.0 2.0
   69    71    75    76   0.28050  1.0 3.0
   70    69    71    63   0.15000  1.0 3.0
   70    69    71    39   0.15000  1.0 3.0
   70    69    71    75   0.23400  1.0 3.0
   70    69   -72    67   0.15000  1.0 3.0
   70    69    72    73   0.13050  1.0 3.0
   70    69    72    74   0.13050  1.0 3.0
   71    63    64    65   0.10550  1.0 3.0
   71    63    64    66   0.10550  1.0 3.0
   71    63   -64    67   0.23450  1.0 1.0
   71    63   -64    67   0.02050 -1.0 2.0
   71    63   -64    67   0.25250  1.0 3.0
   71    69   -72    67   0.47100  1.0 1.0
   71    69    72    73   0.17350  1.0 3.0
   71    69    72    74   0.17350  1.0 3.0
   71    39    42    43   0.15000  1.0 3.0
   71    39    42    44   0.15000  1.0 3.0
   71    39    42    47   0.62750  1.0 1.0
   71    39    42    47  -0.30950 -1.0 2.0
   71    39    42    47   0.27300  1.0 3.0
   71    75    76    77   0.37050  1.0 3.0
   71    75    76    78   0.37050  1.0 3.0
   71    75    76    79   0.37050  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    41   0.65300  1.0 1.0
   39    33    37    41  -0.03850 -1.0 2.0
   39    33    37    41   0.33900  1.0 3.0
   39    33    58    50  -0.84850  1.0 1.0
   39    33    58    50  -0.22800 -1.0 2.0
   39    33    58    50   0.29250  1.0 3.0
   39    33    58    59   0.15000  1.0 3.0
   39    33   -58    63   1.53400  1.0 1.0
   39    33   -58    63  -0.09950 -1.0 2.0
   39    33   -58    63   0.05700  1.0 3.0
   39    71    75    76   0.06250  1.0 1.0
   39    71    75    76  -0.01100 -1.0 2.0
   39    71    75    76   0.28050  1.0 3.0
   39    42    47    52  -0.25900  1.0 1.0
   39    42    47    52  -0.47000 -1.0 2.0
   39    42    47    52   0.11750  1.0 3.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    44   0.15000  1.0 3.0
   40    39    42    47   0.23400  1.0 3.0
   42    47    52    53   3.00000 -1.0 2.0
   42    47    52    60  -0.80800  1.0 1.0
   42    47    52    60   2.06850 -1.0 2.0
   43    42    47    52   0.08050  1.0 3.0
   44    42    47    52   0.08050  1.0 3.0
   47    52    60    61   2.56700 -1.0 2.0
   47    52    60    62   2.56700 -1.0 2.0
   53    52    60    61   2.45000 -1.0 2.0
   53    52    60    62   2.45000 -1.0 2.0
   75    71    39    33   0.62750  1.0 1.0
   75    71    39    33  -0.30950 -1.0 2.0
   75    71    39    33   0.27300  1.0 3.0
   75    71    39    40   0.23400  1.0 3.0
   75    71    39    42   0.62750  1.0 1.0
   75    71    39    42  -0.30950 -1.0 2.0
   75    71    39    42   0.27300  1.0 3.0
   72    67   -69    70   0.19200  1.0 3.0
   72    67   -69    71   1.36600  1.0 1.0
   72    67   -69    71  -0.11450 -1.0 2.0
   72    67   -69    71   0.24250  1.0 3.0
   72    69   -71    63   0.99100  1.0 1.0
   72    69   -71    63  -1.80900 -1.0 2.0
   72    69    71    39   1.36600  1.0 1.0
   72    69    71    39  -0.11450 -1.0 2.0
   72    69    71    39   0.24250  1.0 3.0
   72    69    71    75   1.69300  1.0 1.0
   72    69    71    75  -0.48450 -1.0 2.0
   54    45    50    51   0.30150 -1.0 2.0
   54    45    50    58   0.60050  1.0 1.0
   54    45    50    58   0.05600 -1.0 2.0
   54    45    50    58   0.26150  1.0 3.0
   48    41    45    46   0.00000  1.0 1.0
   48    41    45    50   0.00000  1.0 1.0
   48    41    45    54   0.00000  1.0 1.0
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    41    37    38  10.50000 -1.0 2.0
   37    45    41    48  10.50000 -1.0 2.0
   45    58    50    51  10.50000 -1.0 2.0
   47    60    52    53  10.50000 -1.0 2.0
   62    52    60    61   1.00000 -1.0 2.0
END
