* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    148    232     450
    1     0 S   NP   _N1_     1    29.01732    93.10862   -19.55350
    2     1 S   H    _HN1     2     1.03181   109.81577    37.84015
    3     1 S   H    _H1_     3     1.02785    27.96288   127.43320
    4     1 S   H    _H2_     4     1.02752    81.19653   -67.89385
    5     1 S   CT   _CA1     5     1.50166   130.43529  -179.35837
    6     5 S   HC   _HA1     6     1.09584   105.16039    40.02885
    7     5 S   CO3  _C1_     7     1.53793   112.69788   -79.74341
    8     7 S   O2Z  _O11     8     1.26318   115.22690   -38.77712
    9     7 S   O2Z  _O12     9     1.26293   114.86723   140.20153
   10     5 S   CT   _CB1    10     1.52952   106.97268   157.65004
   11    10 S   HC   HB11    11     1.09765   108.91086   -51.65991
   12    10 S   HC   HB12    12     1.09824   110.20349    64.71063
   13    10 S   CT   _CG1    13     1.52927   113.42350  -172.91886
   14    13 S   HC   HG11    14     1.09539   110.07490   -61.14080
   15    13 S   HC   HG12    15     1.09581   110.53660    58.10388
   16    13 S   C    _CD1    16     1.51865   111.31899   177.79318
   17    16 S   O    _OE1    17     1.22797   122.86690   -28.71174
   18    16 S   N    _N2_    18     1.38496   112.18842   152.41996
   19    18 S   H    _HN2    19     1.01557   119.32199     2.52879
   20    18 S   CT1  _CA2    20     1.46197   123.17906  -174.69607
   21    20 S   HC   _HA2    21     1.09627   109.26684   -12.22347
   22    20 S   C    _C2_    22     1.53350   108.70377  -127.89272
   23    22 S   O    _O2_    23     1.23016   122.29535  -147.30267
   24    20 S   CT   _CB2    32     1.53459   111.05580   109.73442
   25    24 S   HC   HB21    33     1.09661   109.49325    57.82872
   26    24 S   HC   HB22    34     1.09368   111.33469   175.16422
   27    22 S   N    _N3_    24     1.38536   113.40827    40.29081
   28    27 S   H    _HN3    25     1.01527   118.88351    -0.66529
   29    24 S   S    _SG2    35     1.82872   113.08498   -60.94252
   30    27 S   CT   _CA3    26     1.45416   123.30107   175.22197
   31    30 S   HC   HA31    27     1.09535   109.08326    27.85160
   32    30 S   HC   HA32    28     1.09494   107.18042   144.78943
   33    29 S   CT   _C15    36     1.85071   100.58076   -81.19324
   34    33 S   HC   _H13    37     1.09570   106.81105    42.24601
   35    30 S   CO3  _C3_    29     1.52906   113.13587   -95.53208
   36    35 S   O2Z  _O31    30     1.26396   115.38419   -46.65484
   37    35 S   O2Z  _O32    31     1.26353   115.00930   134.30306
   38    33 S   CT   _C10    38     1.55015   108.70152   159.07396
   39    38 S   HC   _H8_    39     1.09910   109.35517    56.34240
   40    38 S   CT   _C11    40     1.54350   110.83018   177.19432
   41    40 S   HC   _H9_    41     1.09513   110.79072  -176.36525
   42    38 S   OS   _O34    58     1.43639   108.91527   -63.87344
   43    40 S   CT   _C12    42     1.53224   111.25049   -53.94012
   44    43 S   HC   _H10    43     1.09680   109.10146   -65.43530
   45    40 S   OH   _O40    56     1.43241   109.10442    68.03808
   46    45 S   HO   _H18    57     0.97340   107.39031  -155.90054
   47    42 S   CO   _C9_    59     1.43066   114.17510   155.40957
   48    47 S   HC   _H7_    60     1.09799   109.91594    21.62308
   49    43 S   CT   _C13    44     1.53575   112.45604    55.71132
   50    49 S   HC   _H11    45     1.09608   108.21929  -178.57289
   51    43 S   OH   _O39    54     1.42784   109.72363   177.71998
   52    51 S   HO   _H17    55     0.97247   107.44428    61.53047
   53    47 S   CT   _C8_    61     1.54125   108.68705   140.31781
   54    53 S   HC   _H6_    62     1.09691   109.22367   -61.94355
   55    33 S   CT   _C14    46     1.55484   110.74123   -77.54420
   56    55 S   HC   _H12    47     1.09865   108.16492    63.86010
   57    49 S   OH   _O38    52     1.42807   110.59990    65.16248
   58    57 S   HO   _H16    53     0.97265   107.41745   177.40943
   59    53 S   CT   _C7_    63     1.53634   108.61932   178.30165
   60    59 S   HC   _H5_    64     1.09784   108.22086    67.32677
   61    53 S   NTH2 _N4_    79     1.46849   111.35080    55.15165
   62    61 S   H    _H19    80     1.02152   109.34794   -51.77190
   63    61 S   H    _H20    81     1.01821   109.71038  -168.89475
   64    55 S   OS   _O35    48     1.43403   109.17262   -57.44352
   65    59 S   CT   _C6_    65     1.53458   112.45185   -51.85556
   66    65 S   HC   _H4_    66     1.09611   109.64094   172.15137
   67    59 S   OH   _O41    77     1.42572   111.52514  -175.64553
   68    67 S   HO   _H21    78     0.97268   107.45451   -55.03626
   69    64 S   PR   _P1_    49     1.62248   117.82672   150.87878
   70    69 S   OM   _O37    50     1.64030    97.62941   177.73229
   71    69 S   OM   _O36    51     1.64078    98.16807   -82.88996
   72    65 S   CT   _C5_    67     1.53705   110.29479    50.64511
   73    72 S   HC   _H3_    68     1.09788   109.98376    65.79497
   74    65 S   OH   _O42    75     1.42971   110.44981   -71.34275
   75    74 S   HO   _H22    76     0.97409   106.22589   -42.11122
   76    47 S   OS   _O33    69     1.43098   110.71795   -97.90001
   77    72 S   CT   _C4_    70     1.52813   111.97949  -172.62642
   78    77 S   HC   _H14    71     1.09404   111.19918    74.10286
   79    77 S   HC   _H15    72     1.09421   111.21965   -48.45557
   80    77 S   OH   _O43    73     1.42480   109.05532  -167.24686
   81    80 S   HO   _H23    74     0.97246   106.96435  -172.94709
  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
  16   8   2   1   1  17   7  13   7  11  12   7   3   1  14   6
   9   6   3   1  13   8   7   3   2   1  14   7   5   1   1   3
  12   7   3   1   2   1   1   9   6   3   1   4   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    55    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    49    55    56    64    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    49    50    55    56    64    69    57    45    42    47  
   38    39    40    49    55    56    64    42  
   36    37  
   37  
    0  
   39    40    41    43    44    49    55    56    64    51    45    46    42    47    48    53    76  
   40    41    43    55    45    42    47  
   41    43    44    49    50    55    57    51    52    45    46    42    47  
   43    44    49    51    45    46    42  
   47    48    53    54    59    72    76    61    43    45    55  
   44    49    50    55    56    64    57    58    51    52    45    46  
   49    50    55    57    51    52    45  
   46    49    51  
    0  
   48    53    54    59    60    65    72    73    76    77    67    61    62    63  
   53    54    59    72    76    61  
   50    55    56    64    69    57    58    51    52  
   55    56    64    57    58    51  
   52    55    57  
    0  
   54    59    60    65    66    72    76    74    67    68    61    62    63  
   59    60    65    76    67    61    62    63  
   56    64    69    70    71    57    58  
   64    69    57  
   58    64  
    0  
   60    65    66    72    73    76    77    74    75    67    68    61    62    63  
   65    66    72    74    67    68    61  
   62    63    65    67    76  
   63  
    0  
   69    70    71  
   66    72    73    76    77    78    79    80    74    75    67    68  
   72    73    76    77    74    75    67  
   68    72    74  
    0  
   70    71  
   71  
    0  
   73    76    77    78    79    80    81    74    75  
   76    77    78    79    80    74  
   75    76    77  
    0  
   77    78    79    80  
   78    79    80    81  
   79    80    81  
   80    81  
   81  
    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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5000   0.0660   0.120000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   58   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   59   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.3000   0.1700  -0.900000   1.8650   1.6500   0.051222218  -2.220205820
   62   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   63   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   64   2.9000   0.1400  -1.312500   1.5900   1.4000   0.020110767  -0.896042159
   65   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   68   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   69   3.7400   0.2000   0.937500   2.1070   1.8700   0.005000000   0.000000000
   70   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   71   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   72   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   75   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   76   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5000   0.0660   0.145000   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   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    38   268.000  1.529
   33    55   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    45   320.000  1.410
   43    44   340.000  1.090
   43    49   268.000  1.529
   43    51   320.000  1.410
   49    50   340.000  1.090
   49    55   268.000  1.529
   49    57   320.000  1.410
   55    56   340.000  1.090
   55    64   320.000  1.410
   64    69   325.000  1.672
   69    70   325.000  1.672
   69    71   325.000  1.672
   57    58   553.000  0.945
   51    52   553.000  0.945
   45    46   553.000  0.945
   42    47   320.000  1.380
   47    48   340.000  1.090
   47    53   250.000  1.527
   47    76   320.000  1.380
   53    54   340.000  1.090
   53    59   268.000  1.529
   53    61   300.000  1.468
   59    60   340.000  1.090
   59    65   268.000  1.529
   59    67   320.000  1.410
   65    66   340.000  1.090
   65    72   268.000  1.529
   65    74   320.000  1.410
   72    73   340.000  1.090
   72    76   320.000  1.410
   72    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   320.000  1.410
   80    81   553.000  0.945
   74    75   553.000  0.945
   67    68   553.000  0.945
   61    62   495.000  1.019
   61    63   495.000  1.019
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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    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    38    75.00000  111.63000
   29    33    55    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    55    49    58.35000  112.70000
   33    55    56    37.50000  110.70000
   33    55    64    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    43    58.35000  112.70000
   38    40    45    50.00000  109.50000
   38    42    47    60.00000  109.50000
   40    38    39    37.50000  110.70000
   40    43    44    37.50000  110.70000
   40    43    49    58.35000  112.70000
   40    43    51    50.00000  109.50000
   40    45    46    55.00000  108.50000
   43    40    41    37.50000  110.70000
   43    49    50    37.50000  110.70000
   43    49    55    58.35000  112.70000
   43    49    57    50.00000  109.50000
   43    51    52    55.00000  108.50000
   49    43    44    37.50000  110.70000
   49    55    56    37.50000  110.70000
   49    55    64    50.00000  109.50000
   49    57    58    55.00000  108.50000
   55    33    34    37.50000  110.70000
   55    33    38    58.35000  112.70000
   55    49    50    37.50000  110.70000
   55    64    69   100.00000  120.50000
   64    55    56    35.00000  109.50000
   64    69    70    45.00000  102.60000
   64    69    71    45.00000  102.60000
   71    69    70    35.00000   94.00000
   57    49    50    35.00000  109.50000
   57    49    55    50.00000  109.50000
   51    43    44    35.00000  109.50000
   51    43    49    50.00000  109.50000
   45    40    41    35.00000  109.50000
   45    40    43    50.00000  109.50000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    47    48    35.00000  109.50000
   42    47    53    90.00000  108.56700
   42    47    76    92.60000  111.55000
   47    53    54    45.00000  108.72000
   47    53    59    75.00000  109.43000
   47    53    61    80.00000  112.76400
   47    76    72    60.00000  109.50000
   53    47    48    45.00000  112.01100
   53    59    60    37.50000  110.70000
   53    59    65    58.35000  112.70000
   53    59    67    50.00000  109.50000
   53    61    62    50.00000  110.30900
   53    61    63    50.00000  110.30900
   59    53    54    37.50000  110.70000
   59    65    66    37.50000  110.70000
   59    65    72    58.35000  112.70000
   59    65    74    50.00000  109.50000
   59    67    68    55.00000  108.50000
   65    59    60    37.50000  110.70000
   65    72    73    37.50000  110.70000
   65    72    76    50.00000  109.50000
   65    72    77    58.35000  112.70000
   65    74    75    55.00000  108.50000
   72    65    66    37.50000  110.70000
   72    77    78    37.50000  110.70000
   72    77    79    37.50000  110.70000
   72    77    80    50.00000  109.50000
   76    47    48    35.00000  109.50000
   76    47    53    90.00000  108.56700
   76    72    73    35.00000  109.50000
   77    72    73    37.50000  110.70000
   77    72    76    50.00000  109.50000
   77    80    81    55.00000  108.50000
   79    77    78    33.00000  107.80000
   80    77    78    35.00000  109.50000
   80    77    79    35.00000  109.50000
   74    65    66    35.00000  109.50000
   74    65    72    50.00000  109.50000
   67    59    60    35.00000  109.50000
   67    59    65    50.00000  109.50000
   61    53    54    50.00000  110.79000
   61    53    59    80.00000  112.76400
   63    61    62    40.00000  106.77200
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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    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
   24    29    33    55   0.01700  1.0 1.0
   24    29    33    55  -0.23550 -1.0 2.0
   24    29    33    55   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    38    39   0.15000  1.0 3.0
   29    33    38    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    55    49   0.44750  1.0 1.0
   29    33    55    49  -0.17800 -1.0 2.0
   29    33    55    49   0.20200  1.0 3.0
   29    33    55    56   0.15000  1.0 3.0
   29    33    55    64   0.56750  1.0 1.0
   29    33    55    64  -0.07550 -1.0 2.0
   29    33    55    64   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    43   0.56750  1.0 1.0
   33    38    40    43  -0.07550 -1.0 2.0
   33    38    40    43   0.20000  1.0 3.0
   33    38    40    45   0.86500  1.0 1.0
   33    38    40    45  -0.17500 -1.0 2.0
   33    38    40    45   0.20800  1.0 3.0
   33    38    42    47   0.06250  1.0 1.0
   33    38    42    47  -0.01100 -1.0 2.0
   33    38    42    47   0.28050  1.0 3.0
   33    55    64    69  -2.65550  1.0 1.0
   33    55    64    69  -0.22350 -1.0 2.0
   33    55    64    69   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    55    49   0.15000  1.0 3.0
   34    33    55    56   0.15000  1.0 3.0
   34    33    55    64   0.23400  1.0 3.0
   38    33    55    49   0.56750  1.0 1.0
   38    33    55    49  -0.07550 -1.0 2.0
   38    33    55    49   0.20000  1.0 3.0
   38    33    55    56   0.15000  1.0 3.0
   38    33    55    64   0.62750  1.0 1.0
   38    33    55    64  -0.30950 -1.0 2.0
   38    33    55    64   0.27300  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    49   0.56750  1.0 1.0
   38    40   -43    49  -0.07550 -1.0 2.0
   38    40   -43    49   0.20000  1.0 3.0
   38    40    43    51   0.86500  1.0 1.0
   38    40    43    51  -0.17500 -1.0 2.0
   38    40    43    51   0.20800  1.0 3.0
   38    40    45    46  -0.11600  1.0 1.0
   38    40    45    46  -0.09450 -1.0 2.0
   38    40    45    46   0.21250  1.0 3.0
   38    42    47    48   0.37050  1.0 3.0
   38    42    47    53   0.06250  1.0 1.0
   38    42    47    53  -0.01100 -1.0 2.0
   38    42    47    53   0.28050  1.0 3.0
   38    42    47    76  -0.53350  1.0 1.0
   38    42    47    76  -0.78350 -1.0 2.0
   38    42    47    76   0.33750  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    43   0.15000  1.0 3.0
   39    38    40    45   0.23400  1.0 3.0
   39    38    42    47   0.37050  1.0 3.0
   40    38    42    47   0.06250  1.0 1.0
   40    38    42    47  -0.01100 -1.0 2.0
   40    38    42    47   0.28050  1.0 3.0
   40    43    49    50   0.15000  1.0 3.0
   40    43    49    55   0.56750  1.0 1.0
   40    43    49    55  -0.07550 -1.0 2.0
   40    43    49    55   0.20000  1.0 3.0
   40    43    49    57   0.86500  1.0 1.0
   40    43    49    57  -0.17500 -1.0 2.0
   40    43    49    57   0.20800  1.0 3.0
   40    43    51    52  -0.11600  1.0 1.0
   40    43    51    52  -0.09450 -1.0 2.0
   40    43    51    52   0.21250  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    49   0.15000  1.0 3.0
   41    40    43    51   0.23400  1.0 3.0
   41    40    45    46   0.19450  1.0 3.0
   43    40    45    46  -0.11600  1.0 1.0
   43    40    45    46  -0.09450 -1.0 2.0
   43    40    45    46   0.21250  1.0 3.0
   43    49   -55    33   0.56750  1.0 1.0
   43    49   -55    33  -0.07550 -1.0 2.0
   43    49   -55    33   0.20000  1.0 3.0
   43    49    55    56   0.15000  1.0 3.0
   43    49    55    64   0.62750  1.0 1.0
   43    49    55    64  -0.30950 -1.0 2.0
   43    49    55    64   0.27300  1.0 3.0
   43    49    57    58  -0.11600  1.0 1.0
   43    49    57    58  -0.09450 -1.0 2.0
   43    49    57    58   0.21250  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    55   0.15000  1.0 3.0
   44    43    49    57   0.23400  1.0 3.0
   44    43    51    52   0.19450  1.0 3.0
   49    43    51    52  -0.11600  1.0 1.0
   49    43    51    52  -0.09450 -1.0 2.0
   49    43    51    52   0.21250  1.0 3.0
   49    55    64    69  -2.65550  1.0 1.0
   49    55    64    69  -0.22350 -1.0 2.0
   49    55    64    69   0.24150  1.0 3.0
   50    49    55    33   0.15000  1.0 3.0
   50    49    55    56   0.15000  1.0 3.0
   50    49    55    64   0.23400  1.0 3.0
   50    49    57    58   0.19450  1.0 3.0
   55    33    38    39   0.15000  1.0 3.0
   55    33   -38    40   0.56750  1.0 1.0
   55    33   -38    40  -0.07550 -1.0 2.0
   55    33   -38    40   0.20000  1.0 3.0
   55    33    38    42   0.62750  1.0 1.0
   55    33    38    42  -0.30950 -1.0 2.0
   55    33    38    42   0.27300  1.0 3.0
   55    49    57    58  -0.11600  1.0 1.0
   55    49    57    58  -0.09450 -1.0 2.0
   55    49    57    58   0.21250  1.0 3.0
   55    64    69    70   0.05050  1.0 1.0
   55    64    69    70  -1.30700 -1.0 2.0
   55    64    69    70   0.91550  1.0 3.0
   55    64    69    71   0.05050  1.0 1.0
   55    64    69    71  -1.30700 -1.0 2.0
   55    64    69    71   0.91550  1.0 3.0
   56    55    64    69   0.03000  1.0 3.0
   57    49    55    33   0.86500  1.0 1.0
   57    49    55    33  -0.17500 -1.0 2.0
   57    49    55    33   0.20800  1.0 3.0
   57    49    55    56   0.23400  1.0 3.0
   57    49    55    64   3.69350  1.0 1.0
   57    49    55    64  -1.82950 -1.0 2.0
   51    43    49    50   0.23400  1.0 3.0
   51    43    49    55   0.86500  1.0 1.0
   51    43    49    55  -0.17500 -1.0 2.0
   51    43    49    55   0.20800  1.0 3.0
   51    43    49    57   3.75450  1.0 1.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    49   0.86500  1.0 1.0
   45    40    43    49  -0.17500 -1.0 2.0
   45    40    43    49   0.20800  1.0 3.0
   45    40    43    51   3.75450  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    43   0.62750  1.0 1.0
   42    38    40    43  -0.30950 -1.0 2.0
   42    38    40    43   0.27300  1.0 3.0
   42    38    40    45   3.69350  1.0 1.0
   42    38    40    45  -1.82950 -1.0 2.0
   42    47    53    54   0.23400  1.0 3.0
   42    47    53    59   0.62750  1.0 1.0
   42    47    53    59  -0.30950 -1.0 2.0
   42    47    53    59   0.27300  1.0 3.0
   42    47    53    61   3.18800  1.0 1.0
   42    47    53    61  -1.12350 -1.0 2.0
   42    47    76    72  -0.81800  1.0 1.0
   47    53    59    60   0.15000  1.0 3.0
   47    53    59    65   3.97050  1.0 1.0
   47    53    59    67   0.86500  1.0 1.0
   47    53    59    67  -0.17500 -1.0 2.0
   47    53    59    67   0.20800  1.0 3.0
   47    53    61    62   0.21650  1.0 1.0
   47    53    61    62   0.26250 -1.0 2.0
   47    53    61    62   0.12450  1.0 3.0
   47    53    61    63   0.21650  1.0 1.0
   47    53    61    63   0.26250 -1.0 2.0
   47    53    61    63   0.12450  1.0 3.0
   48    47    53    54   0.15000  1.0 3.0
   48    47    53    59   0.15000  1.0 3.0
   48    47    53    61   0.15000  1.0 3.0
   48    47    76    72   0.37050  1.0 3.0
   53    47    76    72   0.06250  1.0 1.0
   53    47    76    72  -0.01100 -1.0 2.0
   53    47    76    72   0.28050  1.0 3.0
   53    59    65    66   0.15000  1.0 3.0
   53    59   -65    72   0.56750  1.0 1.0
   53    59   -65    72  -0.07550 -1.0 2.0
   53    59   -65    72   0.20000  1.0 3.0
   53    59    65    74   0.86500  1.0 1.0
   53    59    65    74  -0.17500 -1.0 2.0
   53    59    65    74   0.20800  1.0 3.0
   53    59    67    68  -0.11600  1.0 1.0
   53    59    67    68  -0.09450 -1.0 2.0
   53    59    67    68   0.21250  1.0 3.0
   54    53    59    60   0.15000  1.0 3.0
   54    53    59    65   0.15000  1.0 3.0
   54    53    59    67   0.23400  1.0 3.0
   54    53    61    62   0.20000  1.0 3.0
   54    53    61    63   0.20000  1.0 3.0
   59    53    61    62   0.21650  1.0 1.0
   59    53    61    62   0.26250 -1.0 2.0
   59    53    61    62   0.12450  1.0 3.0
   59    53    61    63   0.21650  1.0 1.0
   59    53    61    63   0.26250 -1.0 2.0
   59    53    61    63   0.12450  1.0 3.0
   59    65    72    73   0.15000  1.0 3.0
   59    65    72    76   0.62750  1.0 1.0
   59    65    72    76  -0.30950 -1.0 2.0
   59    65    72    76   0.27300  1.0 3.0
   59    65    72    77   0.56750  1.0 1.0
   59    65    72    77  -0.07550 -1.0 2.0
   59    65    72    77   0.20000  1.0 3.0
   59    65    74    75  -0.11600  1.0 1.0
   59    65    74    75  -0.09450 -1.0 2.0
   59    65    74    75   0.21250  1.0 3.0
   60    59    65    66   0.15000  1.0 3.0
   60    59    65    72   0.15000  1.0 3.0
   60    59    65    74   0.23400  1.0 3.0
   60    59    67    68   0.19450  1.0 3.0
   65    59    67    68  -0.11600  1.0 1.0
   65    59    67    68  -0.09450 -1.0 2.0
   65    59    67    68   0.21250  1.0 3.0
   65    72   -76    47   0.06250  1.0 1.0
   65    72   -76    47  -0.01100 -1.0 2.0
   65    72   -76    47   0.28050  1.0 3.0
   65    72    77    78   0.15000  1.0 3.0
   65    72    77    79   0.15000  1.0 3.0
   65    72    77    80   0.86500  1.0 1.0
   65    72    77    80  -0.17500 -1.0 2.0
   65    72    77    80   0.20800  1.0 3.0
   66    65    72    73   0.15000  1.0 3.0
   66    65    72    76   0.23400  1.0 3.0
   66    65    72    77   0.15000  1.0 3.0
   66    65    74    75   0.19450  1.0 3.0
   72    65    74    75  -0.11600  1.0 1.0
   72    65    74    75  -0.09450 -1.0 2.0
   72    65    74    75   0.21250  1.0 3.0
   72    77    80    81  -0.11600  1.0 1.0
   72    77    80    81  -0.09450 -1.0 2.0
   72    77    80    81   0.21250  1.0 3.0
   73    72    76    47   0.37050  1.0 3.0
   73    72    77    78   0.15000  1.0 3.0
   73    72    77    79   0.15000  1.0 3.0
   73    72    77    80   0.23400  1.0 3.0
   76    47    53    54   0.23400  1.0 3.0
   76    47   -53    59   0.62750  1.0 1.0
   76    47   -53    59  -0.30950 -1.0 2.0
   76    47   -53    59   0.27300  1.0 3.0
   76    47    53    61   3.18800  1.0 1.0
   76    47    53    61  -1.12350 -1.0 2.0
   76    72    77    78   0.23400  1.0 3.0
   76    72    77    79   0.23400  1.0 3.0
   76    72    77    80   3.69350  1.0 1.0
   76    72    77    80  -1.82950 -1.0 2.0
   77    72    76    47   0.06250  1.0 1.0
   77    72    76    47  -0.01100 -1.0 2.0
   77    72    76    47   0.28050  1.0 3.0
   78    77    80    81   0.19450  1.0 3.0
   79    77    80    81   0.19450  1.0 3.0
   74    65    72    73   0.23400  1.0 3.0
   74    65    72    76   3.69350  1.0 1.0
   74    65    72    76  -1.82950 -1.0 2.0
   74    65    72    77   0.86500  1.0 1.0
   74    65    72    77  -0.17500 -1.0 2.0
   74    65    72    77   0.20800  1.0 3.0
   67    59    65    66   0.23400  1.0 3.0
   67    59    65    72   0.86500  1.0 1.0
   67    59    65    72  -0.17500 -1.0 2.0
   67    59    65    72   0.20800  1.0 3.0
   67    59    65    74   3.75450  1.0 1.0
   61    53    59    60   0.15000  1.0 3.0
   61    53    59    65   1.85550  1.0 1.0
   61    53    59    65  -0.84100 -1.0 2.0
   61    53    59    67   5.28650  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
   36    30    35    37  10.50000 -1.0 2.0
END
