* LIGAND DATABASE FILE (OPLS2005)
*
001      80    83    158    241     446
    1     0 S   NP   _N1_     1    29.11181    92.72088   -21.75973
    2     1 S   H    _HN1     2     1.02784    90.69403   -87.61797
    3     1 S   H    _H1_     3     1.02979   102.08656    21.17241
    4     1 S   H    _H2_     4     1.02830    21.24275   127.44384
    5     1 S   CT   _CA1     5     1.50142   130.56809   151.88808
    6     5 S   HC   _HA1     6     1.09564   105.36085    50.19594
    7     5 S   CO3  _C1_     7     1.53812   112.22888   -70.21305
    8     7 S   O2Z  _O11     8     1.26356   115.04805   -46.92211
    9     7 S   O2Z  _O12     9     1.26237   114.89599   132.29722
   10     5 S   CT   _CB1    10     1.52979   107.26605   168.11676
   11    10 S   HC   HB11    11     1.09816   109.43639   -51.11885
   12    10 S   HC   HB12    12     1.09705   110.12018    65.31813
   13    10 S   CT   _CG1    13     1.52980   113.04454  -172.62432
   14    13 S   HC   HG11    14     1.09576   110.29945   -59.06232
   15    13 S   HC   HG12    15     1.09592   110.36247    60.29983
   16    13 S   C    _CD1    16     1.51747   111.60351  -179.61336
   17    16 S   O    _OE1    17     1.22734   123.11540   -17.71882
   18    16 S   N    _N2_    18     1.38500   112.09808   163.01682
   19    18 S   H    _HN2    19     1.01565   119.27302     4.01327
   20    18 S   CT1  _CA2    20     1.46052   123.03457  -176.00286
   21    20 S   HC   _HA2    21     1.09631   109.38261     0.02798
   22    20 S   C    _C2_    22     1.53396   108.93124  -115.61804
   23    22 S   O    _O2_    23     1.23041   122.14127  -144.44978
   24    20 S   CT   _CB2    32     1.53326   111.43235   121.73238
   25    24 S   HC   HB21    33     1.09659   109.68031    64.76214
   26    24 S   HC   HB22    34     1.09579   110.77470  -177.97117
   27    22 S   N    _N3_    24     1.38482   113.56210    42.89792
   28    27 S   H    _HN3    25     1.01493   119.03291    -0.15826
   29    24 S   S    _SG2    35     1.82884   114.75252   -54.95048
   30    27 S   CT   _CA3    26     1.45434   123.27853   175.19556
   31    30 S   HC   HA31    27     1.09534   109.09287    27.75718
   32    30 S   HC   HA32    28     1.09493   107.17487   144.72201
   33    29 S   CT   _C20    36     1.82320   100.09771   -63.82391
   34    33 S   HC   _H3_    37     1.09459   108.04198   -44.81765
   35    33 S   HC   _H4_    38     1.09277   110.24092    71.53953
   36    30 S   CO3  _C3_    29     1.52924   113.13972   -95.62015
   37    36 S   O2Z  _O31    30     1.26397   115.40029   -45.63776
   38    36 S   O2Z  _O32    31     1.26356   114.99238   135.29455
   39    33 S   CM   _C4_    39     1.50580   110.04818  -166.55329
   40    39 S   CMA  _C5_    40     1.35066   125.73779   111.20866
   41    40 S   OM   _O18    41     1.26328   128.00924     1.67035
   42    40 S   OS   _O20    42     1.41289   110.00108  -175.95160
   43    42 S   CT   _C12    43     1.43648   107.22464   -14.40813
   44    43 S   HC   _H33    44     1.09430   106.61846   -98.17222
   45    39 S   CT   _C10    45     1.51070   122.37736   -66.30755
   46    45 S   HC   _H31    46     1.09768   107.20390    72.25339
   47    43 S   C3T  _C13    62     1.49702   108.78312   142.42827
   48    47 S   HC   _H34    63     1.08213   113.16751  -103.91327
   49    45 S   CT   _C14    47     1.55317   114.78560   -47.79171
   50    49 S   HC   _H35    48     1.09775   106.49621    50.08062
   51    76 S   O3T  _O22    64     1.43388   116.17525  -147.82402
   52    49 S   CT   _C9_    49     1.54746   116.02868   165.83063
   53    52 S   HC   _H29    50     1.09755   108.12081  -168.52702
   54    52 S   HC   _H30    51     1.09788   107.90562   -54.75993
   55    49 S   OS   _O23    74     1.44344   109.48445   -65.76990
   56    52 S   C3T  _C16    52     1.51518   118.68178    70.61318
   57    55 S   CO4  _C6_    75     1.36174   118.47793   153.19388
   58    57 S   O    _O19    76     1.22257   126.64909     3.23386
   59    56 S   C3T  _C11    53     1.53483   118.65468  -111.22175
   60    59 S   HC   _H32    54     1.08321   119.50171     5.72396
   61    56 S   CT   _C19    70     1.50247   117.05359    58.38678
   62    61 S   HC   _H42    71     1.09398   112.64639   162.88645
   63    61 S   HC   _H43    72     1.09513   110.33684    44.04215
   64    61 S   HC   _H44    73     1.09149   111.17476   -76.13288
   65    57 S   CT   _C17    77     1.49832   109.34475  -177.44518
   66    65 S   HC   _H36    78     1.09283   109.81710   -62.63055
   67    65 S   HC   _H37    79     1.09375   109.36375   178.19550
   68    65 S   HC   _H38    80     1.09298   109.82838    59.26389
   69    59 S   CT   _C7_    55     1.49981   123.81332   160.41681
   70    69 S   HC   _H25    56     1.09657   108.47958   138.52454
   71    69 S   HC   _H26    57     1.09384   111.73533    21.69591
   72    56 S   O3T  _O21    69     1.45002   111.62880  -174.30402
   73    69 S   CT   _C8_    58     1.53612   112.04121  -101.80242
   74    73 S   HC   _H27    59     1.09633   109.44614   179.17837
   75    73 S   HC   _H28    60     1.09778   109.11956   -64.77279
   76    73 S   C3T  _C15    61     1.50507   111.60973    57.27288
   77    76 S   CT   _C18    65     1.49908   117.01912    78.19512
   78    77 S   HC   _H39    66     1.09449   112.44355   176.98241
   79    77 S   HC   _H40    67     1.09545   109.95739    57.65106
   80    77 S   HC   _H41    68     1.09218   111.26392   -61.49688
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   6   5   4   3
  10   4   3   2   1   1  12   8   3   9  13   7  13   5  12   4
  12   6   9  13   6   5   7  11   5   4  13   6   5   3   2   1
   3   2   1   1   8   6   5   1   7   3   2   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    45  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    45    46    49  
   35    39    40    45  
   39    40    45  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    49    50    52    47    55  
   41    42    43    44    45    46    49    47  
   42    43    45  
   43    44    45    46    49    76    47    48    51  
   44    45    46    49    50    52    73    76    47    48    51    77    55  
   45    46    49    76    47    48    51  
   46    49    50    52    53    54    56    76    47    48    51    55    57  
   49    50    52    47    55  
   48    51    77    78    79    80    49    69    73    74    75    76  
   51    77    73    76  
   50    52    53    54    56    59    72    61    55    57    58    65  
   52    53    54    56    55    57  
   77    78    79    80    69    73    74    75    76  
   53    54    56    59    60    69    72    61    62    63    64    55    57  
   54    56    59    72    61    55  
   56    59    72    61    55  
   57    58    65    66    67    68    56  
   59    60    69    70    71    73    72    61    62    63    64  
   58    65    66    67    68  
   65    66    67    68  
   60    69    70    71    73    74    75    76    72    61    62    63    64  
   69    70    71    73    72    61  
   62    63    64    69    72  
   63    64    72  
   64    72  
   72  
   66    67    68  
   67    68  
   68  
    0  
   70    71    73    74    75    76    77    72  
   71    73    74    75    76    72  
   73    74    75    76    72  
   73  
   74    75    76    77    78    79    80  
   75    76    77  
   76    77  
   77    78    79    80  
   78    79    80  
   79    80  
   80  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.186500   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660   0.099700   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   52   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660  -0.180000   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   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   67   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   68   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   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   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   73   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    36   317.000  1.522
   36    37   656.000  1.250
   36    38   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    45   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   268.000  1.529
   43    47   275.000  1.510
   45    46   340.000  1.090
   45    49   268.000  1.529
   49    50   340.000  1.090
   49    52   268.000  1.529
   49    55   320.000  1.410
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    56   275.000  1.510
   56    59   260.000  1.509
   56    72   335.000  1.432
   56    61   275.000  1.510
   59    60   340.000  1.088
   59    69   275.000  1.510
   59    72   335.000  1.432
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    73   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   275.000  1.510
   76    47   260.000  1.509
   76    51   335.000  1.432
   76    77   275.000  1.510
   47    48   340.000  1.088
   47    51   335.000  1.432
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   55    57   214.000  1.327
   57    58   570.000  1.229
   57    65   317.000  1.522
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    45    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    42    80.00000  120.01400
   39    45    43    70.00000  112.02700
   39    45    46    35.00000  109.50000
   39    45    49    70.00000  112.02700
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    50.00000  109.50000
   42    43    47    50.00000  109.50000
   43    45    46    37.50000  110.70000
   43    45    49    58.35000  112.70000
   43    47    76    60.00000  120.94000
   43    47    48    40.00000  115.04500
   43    47    51    80.00000  116.47100
   45    39    40    70.00000  124.00000
   45    43    44    37.50000  110.70000
   45    49    50    37.50000  110.70000
   45    49    52    58.35000  112.70000
   45    49    55    50.00000  109.50000
   49    45    46    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    37.50000  110.70000
   49    52    56    70.00000  112.37300
   49    55    57    83.00000  116.90000
   52    49    50    37.50000  110.70000
   52    56    59    60.00000  120.94000
   52    56    72    80.00000  116.47100
   52    56    61    58.35000  112.70000
   54    52    53    33.00000  107.80000
   56    52    53    45.00000  109.38400
   56    52    54    45.00000  109.38400
   56    59    60    37.50000  117.20000
   56    59    69    60.00000  120.94000
   56    59    72    15.00000   60.43100
   56    72    59    15.00000   59.14900
   56    61    62    45.00000  109.38400
   56    61    63    45.00000  109.38400
   56    61    64    45.00000  109.38400
   59    69    70    45.00000  109.38400
   59    69    71    45.00000  109.38400
   59    69    73    70.00000  112.37300
   69    59    60    40.00000  115.04500
   69    73    74    37.50000  110.70000
   69    73    75    37.50000  110.70000
   69    73    76    70.00000  112.37300
   71    69    70    33.00000  107.80000
   73    69    70    37.50000  110.70000
   73    69    71    37.50000  110.70000
   73    76    47    60.00000  120.94000
   73    76    51    80.00000  116.47100
   73    76    77    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    45.00000  109.38400
   76    73    75    45.00000  109.38400
   76    47    48    37.50000  117.20000
   76    47    51    15.00000   60.43100
   76    51    47    15.00000   59.14900
   76    77    78    45.00000  109.38400
   76    77    79    45.00000  109.38400
   76    77    80    45.00000  109.38400
   47    43    44    45.00000  109.38400
   47    43    45    70.00000  112.37300
   51    76    47    15.00000   60.43100
   51    47    48    50.00000  114.27700
   77    76    47    60.00000  120.94000
   77    76    51    80.00000  116.47100
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   72    56    59    15.00000   60.43100
   72    59    60    50.00000  114.27700
   72    59    69    80.00000  116.47100
   61    56    59    60.00000  120.94000
   61    56    72    80.00000  116.47100
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   55    49    50    35.00000  109.50000
   55    49    52    50.00000  109.50000
   55    57    58    83.00000  123.40000
   55    57    65    81.00000  111.40000
   57    65    66    35.00000  109.50000
   57    65    67    35.00000  109.50000
   57    65    68    35.00000  109.50000
   65    57    58    80.00000  120.40000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    36    37   0.00000  1.0 1.0
   27    30    36    38   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    45   0.30250  1.0 1.0
   29    33    39    45  -0.14950 -1.0 2.0
   29    33    39    45   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    45    43   0.46850  1.0 1.0
   33    39    45    43   0.08550 -1.0 2.0
   33    39    45    43   0.09800  1.0 3.0
   33    39    45    46   0.34800  1.0 3.0
   33    39    45    49   0.46850  1.0 1.0
   33    39    45    49   0.08550 -1.0 2.0
   33    39    45    49   0.09800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    45   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    45   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   39    45    49    50   0.15000  1.0 3.0
   39    45    49    52   0.34400  1.0 1.0
   39    45    49    52   0.09450 -1.0 2.0
   39    45    49    52   0.11100  1.0 3.0
   39    45    49    55   0.61850  1.0 1.0
   39    45    49    55  -0.22750 -1.0 2.0
   39    45    49    55   0.15300  1.0 3.0
   40    39   -45    43   0.09850  1.0 1.0
   40    39   -45    43   0.15250 -1.0 2.0
   40    39   -45    43  -0.50650  1.0 3.0
   40    39    45    46   0.00000  1.0 1.0
   40    39    45    49   0.09850  1.0 1.0
   40    39    45    49   0.15250 -1.0 2.0
   40    39    45    49  -0.50650  1.0 3.0
   40    42    43    44   0.08050  1.0 3.0
   40    42   -43    45  -0.46850  1.0 1.0
   40    42   -43    45   0.09300 -1.0 2.0
   40    42   -43    45  -0.12850  1.0 3.0
   40    42    43    47  -0.46850  1.0 1.0
   40    42    43    47   0.09300 -1.0 2.0
   40    42    43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43   -45    39   0.61850  1.0 1.0
   42    43   -45    39  -0.22750 -1.0 2.0
   42    43   -45    39   0.15300  1.0 3.0
   42    43    45    46   0.23400  1.0 3.0
   42    43    45    49   0.62750  1.0 1.0
   42    43    45    49  -0.30950 -1.0 2.0
   42    43    45    49   0.27300  1.0 3.0
   42    43    47    76  -0.26800  1.0 1.0
   42    43    47    76   0.69150 -1.0 2.0
   42    43    47    76  -0.48750  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   42    43    47    51   1.11900  1.0 1.0
   42    43    47    51  -1.16350 -1.0 2.0
   42    43    47    51  -0.34150  1.0 3.0
   43    45    49    50   0.15000  1.0 3.0
   43    45    49    52   0.56750  1.0 1.0
   43    45    49    52  -0.07550 -1.0 2.0
   43    45    49    52   0.20000  1.0 3.0
   43    45    49    55   0.62750  1.0 1.0
   43    45    49    55  -0.30950 -1.0 2.0
   43    45    49    55   0.27300  1.0 3.0
   43    47   -51    76   0.06250  1.0 1.0
   43    47   -51    76  -0.01100 -1.0 2.0
   43    47   -51    76   0.28050  1.0 3.0
   44    43    45    39   0.15000  1.0 3.0
   44    43    45    46   0.15000  1.0 3.0
   44    43    45    49   0.15000  1.0 3.0
   44    43    47    76   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   44    43    47    51   0.23400  1.0 3.0
   45    39    40    41   7.00000 -1.0 2.0
   45    39   -40    42   7.00000 -1.0 2.0
   45    43    47    76   0.07850  1.0 1.0
   45    43    47    76  -0.03950 -1.0 2.0
   45    43    47    76   0.67350  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    43    47    51   0.02550  1.0 1.0
   45    43    47    51  -0.02600 -1.0 2.0
   45    43    47    51   1.20400  1.0 3.0
   45    49    52    53   0.15000  1.0 3.0
   45    49    52    54   0.15000  1.0 3.0
   45    49    52    56   0.47050  1.0 1.0
   45    49    52    56   0.03900 -1.0 2.0
   45    49    52    56   0.20100  1.0 3.0
   45    49    55    57  -0.25900  1.0 1.0
   45    49    55    57  -0.47000 -1.0 2.0
   45    49    55    57   0.11750  1.0 3.0
   46    45    49    50   0.15000  1.0 3.0
   46    45    49    52   0.15000  1.0 3.0
   46    45    49    55   0.23400  1.0 3.0
   49    52    56    59   0.07850  1.0 1.0
   49    52    56    59  -0.03950 -1.0 2.0
   49    52    56    59   0.67350  1.0 3.0
   49    52    56    72   0.02550  1.0 1.0
   49    52    56    72  -0.02600 -1.0 2.0
   49    52    56    72   1.20400  1.0 3.0
   49    52    56    61   0.56750  1.0 1.0
   49    52    56    61  -0.07550 -1.0 2.0
   49    52    56    61   0.20000  1.0 3.0
   49    55    57    58   3.00000 -1.0 2.0
   49    55    57    65   1.63150  1.0 1.0
   49    55    57    65   2.92000 -1.0 2.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   50    49    55    57   0.08050  1.0 3.0
   52    49    55    57  -0.25900  1.0 1.0
   52    49    55    57  -0.47000 -1.0 2.0
   52    49    55    57   0.11750  1.0 3.0
   52    56    59    60   0.15000  1.0 3.0
   52    56    59    69   0.56750  1.0 1.0
   52    56    59    69  -0.07550 -1.0 2.0
   52    56    59    69   0.20000  1.0 3.0
   52    56   -59    72   0.02550  1.0 1.0
   52    56   -59    72  -0.02600 -1.0 2.0
   52    56   -59    72   1.20400  1.0 3.0
   52    56   -72    59   0.06250  1.0 1.0
   52    56   -72    59  -0.01100 -1.0 2.0
   52    56   -72    59   0.28050  1.0 3.0
   52    56    61    62   0.15000  1.0 3.0
   52    56    61    63   0.15000  1.0 3.0
   52    56    61    64   0.15000  1.0 3.0
   53    52    56    59   0.15000  1.0 3.0
   53    52    56    72   0.23400  1.0 3.0
   53    52    56    61   0.15000  1.0 3.0
   54    52    56    59   0.15000  1.0 3.0
   54    52    56    72   0.23400  1.0 3.0
   54    52    56    61   0.15000  1.0 3.0
   56    59    69    70   0.15000  1.0 3.0
   56    59    69    71   0.15000  1.0 3.0
   56    59    69    73   0.07850  1.0 1.0
   56    59    69    73  -0.03950 -1.0 2.0
   56    59    69    73   0.67350  1.0 3.0
   59    56    61    62   0.15000  1.0 3.0
   59    56    61    63   0.15000  1.0 3.0
   59    56    61    64   0.15000  1.0 3.0
   59    69    73    74   0.15000  1.0 3.0
   59    69    73    75   0.15000  1.0 3.0
   59    69    73    76   0.47050  1.0 1.0
   59    69    73    76   0.03900 -1.0 2.0
   59    69    73    76   0.20100  1.0 3.0
   60    59    69    70   0.15000  1.0 3.0
   60    59    69    71   0.15000  1.0 3.0
   60    59    69    73   0.15000  1.0 3.0
   60    59   -72    56   0.36800  1.0 3.0
   69    59   -72    56   0.06250  1.0 1.0
   69    59   -72    56  -0.01100 -1.0 2.0
   69    59   -72    56   0.28050  1.0 3.0
   69    73    76    47   0.07850  1.0 1.0
   69    73    76    47  -0.03950 -1.0 2.0
   69    73    76    47   0.67350  1.0 3.0
   69    73    76    51   0.02550  1.0 1.0
   69    73    76    51  -0.02600 -1.0 2.0
   69    73    76    51   1.20400  1.0 3.0
   69    73    76    77   0.56750  1.0 1.0
   69    73    76    77  -0.07550 -1.0 2.0
   69    73    76    77   0.20000  1.0 3.0
   70    69    73    74   0.15000  1.0 3.0
   70    69    73    75   0.15000  1.0 3.0
   70    69    73    76   0.15000  1.0 3.0
   71    69    73    74   0.15000  1.0 3.0
   71    69    73    75   0.15000  1.0 3.0
   71    69    73    76   0.15000  1.0 3.0
   73    76    47    43   0.56750  1.0 1.0
   73    76    47    43  -0.07550 -1.0 2.0
   73    76    47    43   0.20000  1.0 3.0
   73    76    47    48   0.15000  1.0 3.0
   73    76   -47    51   0.02550  1.0 1.0
   73    76   -47    51  -0.02600 -1.0 2.0
   73    76   -47    51   1.20400  1.0 3.0
   73    76   -51    47   0.06250  1.0 1.0
   73    76   -51    47  -0.01100 -1.0 2.0
   73    76   -51    47   0.28050  1.0 3.0
   73    76    77    78   0.15000  1.0 3.0
   73    76    77    79   0.15000  1.0 3.0
   73    76    77    80   0.15000  1.0 3.0
   74    73    76    47   0.15000  1.0 3.0
   74    73    76    51   0.23400  1.0 3.0
   74    73    76    77   0.15000  1.0 3.0
   75    73    76    47   0.15000  1.0 3.0
   75    73    76    51   0.23400  1.0 3.0
   75    73    76    77   0.15000  1.0 3.0
   47    43    45    39   0.34400  1.0 1.0
   47    43    45    39   0.09450 -1.0 2.0
   47    43    45    39   0.11100  1.0 3.0
   47    43    45    46   0.15000  1.0 3.0
   47    43    45    49   0.47050  1.0 1.0
   47    43    45    49   0.03900 -1.0 2.0
   47    43    45    49   0.20100  1.0 3.0
   47    76    77    78   0.15000  1.0 3.0
   47    76    77    79   0.15000  1.0 3.0
   47    76    77    80   0.15000  1.0 3.0
   48    47   -51    76   0.36800  1.0 3.0
   51    76   -47    43   0.02550  1.0 1.0
   51    76   -47    43  -0.02600 -1.0 2.0
   51    76   -47    43   1.20400  1.0 3.0
   51    76   -47    48   0.23400  1.0 3.0
   51    76    77    78   0.23400  1.0 3.0
   51    76    77    79   0.23400  1.0 3.0
   51    76    77    80   0.23400  1.0 3.0
   77    76    47    43   0.56750  1.0 1.0
   77    76    47    43  -0.07550 -1.0 2.0
   77    76    47    43   0.20000  1.0 3.0
   77    76    47    48   0.15000  1.0 3.0
   77    76   -47    51   0.02550  1.0 1.0
   77    76   -47    51  -0.02600 -1.0 2.0
   77    76   -47    51   1.20400  1.0 3.0
   77    76   -51    47   0.06250  1.0 1.0
   77    76   -51    47  -0.01100 -1.0 2.0
   77    76   -51    47   0.28050  1.0 3.0
   72    56   -59    60   0.23400  1.0 3.0
   72    56   -59    69   0.02550  1.0 1.0
   72    56   -59    69  -0.02600 -1.0 2.0
   72    56   -59    69   1.20400  1.0 3.0
   72    56    61    62   0.23400  1.0 3.0
   72    56    61    63   0.23400  1.0 3.0
   72    56    61    64   0.23400  1.0 3.0
   72    59    69    70   0.23400  1.0 3.0
   72    59    69    71   0.23400  1.0 3.0
   72    59    69    73   0.02550  1.0 1.0
   72    59    69    73  -0.02600 -1.0 2.0
   72    59    69    73   1.20400  1.0 3.0
   61    56    59    60   0.15000  1.0 3.0
   61    56    59    69   0.56750  1.0 1.0
   61    56    59    69  -0.07550 -1.0 2.0
   61    56    59    69   0.20000  1.0 3.0
   61    56   -59    72   0.02550  1.0 1.0
   61    56   -59    72  -0.02600 -1.0 2.0
   61    56   -59    72   1.20400  1.0 3.0
   61    56   -72    59   0.06250  1.0 1.0
   61    56   -72    59  -0.01100 -1.0 2.0
   61    56   -72    59   0.28050  1.0 3.0
   55    49    52    53   0.23400  1.0 3.0
   55    49    52    54   0.23400  1.0 3.0
   55    49    52    56  -0.26800  1.0 1.0
   55    49    52    56   0.69150 -1.0 2.0
   55    49    52    56  -0.48750  1.0 3.0
   55    57    65    66   0.00000  1.0 1.0
   55    57    65    67   0.00000  1.0 1.0
   55    57    65    68   0.00000  1.0 1.0
   58    57    65    66   0.00000  1.0 1.0
   58    57    65    67   0.00000  1.0 1.0
   58    57    65    68   0.00000  1.0 1.0
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
   33    45    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   55    65    57    58  10.50000 -1.0 2.0
END
