* LIGAND DATABASE FILE (OPLS2005)
*
001      85    86    160    246     479
    1     0 S   NP   _N1_     1    28.78697    93.90936   -20.53635
    2     1 S   H    _HN1     2     1.02830    26.87305   152.86815
    3     1 S   H    _H1_     3     1.02771    88.50754   -69.93563
    4     1 S   H    _H2_     4     1.02964    96.82416    38.38307
    5     1 S   CT   _CA1     5     1.50165   136.93805   168.18902
    6     5 S   HC   _HA1     6     1.09575   105.17902    51.75218
    7     5 S   CO3  _C1_     7     1.53816   112.50310   -68.25954
    8     7 S   O2Z  _O11     8     1.26361   115.02432   -38.41178
    9     7 S   O2Z  _O12     9     1.26261   114.97963   140.77401
   10     5 S   CT   _CB1    10     1.53112   107.37028   169.63460
   11    10 S   HC   HB11    11     1.09811   109.25801   -50.05308
   12    10 S   HC   HB12    12     1.09819   110.38305    66.46980
   13    10 S   CT   _CG1    13     1.52972   112.76679  -171.26797
   14    13 S   HC   HG11    14     1.09499   110.25846   -63.39317
   15    13 S   HC   HG12    15     1.09639   110.15710    55.63151
   16    13 S   C    _CD1    16     1.51833   112.33740   175.59136
   17    16 S   O    _OE1    17     1.22727   123.19122   -14.37443
   18    16 S   N    _N2_    18     1.38602   111.68471   166.96501
   19    18 S   H    _HN2    19     1.01582   118.96275     0.14265
   20    18 S   CT1  _CA2    20     1.46251   123.52005   179.94766
   21    20 S   HC   _HA2    21     1.09741   109.38530   -15.38913
   22    20 S   C    _C2_    22     1.53460   108.04109  -130.84015
   23    22 S   O    _O2_    23     1.22991   122.41682  -145.09647
   24    20 S   CT   _CB2    32     1.53504   111.30208   106.95417
   25    24 S   HC   HB21    33     1.09201   109.36978    53.35553
   26    24 S   HC   HB22    34     1.09272   110.18446   171.17586
   27    22 S   N    _N3_    24     1.38556   113.28931    42.32589
   28    27 S   H    _HN3    25     1.01526   118.93443    -0.43790
   29    24 S   S    _SG2    35     1.82982   111.31945   -70.32259
   30    27 S   CT   _CA3    26     1.45432   123.29297   175.10523
   31    30 S   HC   HA31    27     1.09534   109.06984    27.74635
   32    30 S   HC   HA32    28     1.09491   107.16873   144.71894
   33    29 S   CT   _C11    36     1.87367   102.81734   147.20047
   34    30 S   CO3  _C3_    29     1.52932   113.20756   -95.61230
   35    34 S   O2Z  _O31    30     1.26396   115.44060   -44.08225
   36    34 S   O2Z  _O32    31     1.26363   114.96133   136.86908
   37    33 S   CT   _C8_    37     1.57135   111.70082   -63.44257
   38    37 S   HC   _H4_    38     1.09699   107.68982    65.65365
   39    33 S   CT   _C12    56     1.54545   105.40072   175.08913
   40    39 S   HC   _H19    57     1.09689   112.17052   -54.10352
   41    39 S   HC   _H20    58     1.09425   112.62747    66.86491
   42    39 S   HC   _H21    59     1.09567   111.00263  -172.91975
   43    33 S   CT   _C13    60     1.55640   108.52419    59.19353
   44    43 S   HC   _H22    61     1.09484   109.68810   177.46719
   45    43 S   HC   _H23    62     1.09574   111.32467   -63.68859
   46    37 S   CO4  _C9_    39     1.53951   116.21350   -52.14979
   47    46 S   O    _O33    40     1.22838   124.44970    -3.83849
   48    43 S   OS1  _O34    63     1.43227   111.19449    58.98684
   49    46 S   CT   _C10    41     1.51406   115.29010   174.57108
   50    49 S   HC   _H17    42     1.09487   108.85401   178.34153
   51    49 S   HC   _H18    43     1.09591   108.21578   -64.82589
   52    48 S   CO1  _C14    64     1.43024   112.64383   175.58856
   53    52 S   HC   _H5_    65     1.09683   109.06079   -48.54902
   54    49 S   CT   _C5_    44     1.52709   109.77025    57.58156
   55    54 S   HC   _H3_    45     1.09849   108.50835    64.57950
   56    52 S   CT   _C15    66     1.53396   109.11709  -166.69644
   57    56 S   HC   _H6_    67     1.09613   111.07334    51.03874
   58    54 S   CT   _C6_    46     1.53356   110.66894   -53.81463
   59    58 S   HC   _H13    47     1.09752   110.14986   -66.13570
   60    58 S   HC   _H14    48     1.09670   109.76345   176.49647
   61    54 S   CT   _C4_    52     1.52674   110.59651  -177.02218
   62    61 S   HC   _H10    53     1.09532   111.34181    61.56424
   63    61 S   HC   _H11    54     1.09515   110.74467   -58.62364
   64    61 S   HC   _H12    55     1.09505   110.77008  -178.21557
   65    56 S   CT   _C16    68     1.53125   110.79781   -70.63436
   66    65 S   HC   _H7_    69     1.09705   110.04949    68.93494
   67    56 S   OH5  _O39    84     1.43026   109.18644   169.21621
   68    67 S   HO   _H29    85     0.97240   107.74199   -60.87411
   69    37 S   CT   _C7_    49     1.54529   114.16812  -176.17505
   70    69 S   HC   _H15    50     1.09653   110.40036    64.28817
   71    69 S   HC   _H16    51     1.09369   110.96610   -54.61424
   72    65 S   CT   _C17    70     1.53154   110.79760   -52.30637
   73    72 S   HC   _H8_    71     1.09658   109.53988   -69.49087
   74    65 S   OH5  _O38    82     1.42718   110.43268  -173.61871
   75    74 S   HO   _H28    83     0.97212   107.65934   -53.10321
   76    72 S   CT   _C18    72     1.53354   110.00628    52.27106
   77    76 S   HC   _H9_    73     1.09589   110.01846    64.98169
   78    72 S   OH5  _O37    80     1.42760   109.72138   173.37078
   79    78 S   HO   _H27    81     0.97253   108.10796   -57.64414
   80    52 S   OS1  _O35    74     1.43253   113.31681    69.88843
   81    76 S   CT   _C19    75     1.52934   111.73326  -175.30205
   82    81 S   HC   _H24    76     1.09480   111.09248    69.28490
   83    81 S   HC   _H25    77     1.09408   111.46581   -53.13503
   84    81 S   OH5  _O36    78     1.42515   108.93328  -172.11151
   85    84 S   HO   _H26    79     0.97237   107.12704   175.53779
  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  13   5   4   3
  18   2   1   1  21   9   9   3   2   1   9   3   2  11   5   8
  12   5   4  13   6  11   8  12   7   9   5   4   4   2   1   1
  13   7   4   1   2   1   1  12   7   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    46    69    39    40    41    42    43    44    45    48  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    46    47    49    58    69    70    71    39    40    41    42    43    44    45    48    52  
   35    36  
   36  
    0  
   38    46    47    49    50    51    54    58    59    60    69    70    71    39    40    41    42    43    44    45    48  
   46    47    49    58    69    70    71    39    43  
   40    41    42    43    44    45    48    46    69  
   41    42    43  
   42    43  
   43  
   44    45    48    52    53    56    80    46    69  
   45    48    52  
   48    52  
   47    49    50    51    54    55    58    69    70    71    61  
   49    50    51    54    69  
   52    53    56    57    65    76    80    67  
   50    51    54    55    58    59    60    69    61    62    63    64  
   51    54    55    58    61  
   54    55    58    61  
   53    56    57    65    66    72    76    77    80    81    74    67    68  
   56    57    65    76    80    67  
   55    58    59    60    69    70    71    61    62    63    64  
   58    59    60    69    61    62    63    64  
   57    65    66    72    73    76    80    78    74    75    67    68  
   65    66    72    80    74    67    68  
   59    60    69    70    71    61    62    63    64  
   60    69    70    71    61  
   69    70    71    61  
   62    63    64    69  
   63    64  
   64  
    0  
   66    72    73    76    77    80    81    78    79    74    75    67    68  
   72    73    76    78    74    75    67  
   68    72    74    80  
    0  
   70    71  
   71  
    0  
   73    76    77    80    81    82    83    84    78    79    74    75  
   76    77    80    81    78    79    74  
   75    76    78  
    0  
   77    80    81    82    83    84    85    78    79  
   80    81    82    83    84    78  
   79    80    81  
    0  
   81    82    83    84  
   82    83    84    85  
   83    84    85  
   84    85  
   85  
    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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   48   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.205000   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   3.5000   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   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   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   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   78   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   80   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   81   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   85   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    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   268.000  1.529
   33    39   268.000  1.529
   33    43   268.000  1.529
   37    38   340.000  1.090
   37    46   317.000  1.522
   37    69   268.000  1.529
   46    47   570.000  1.229
   46    49   317.000  1.522
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    54   268.000  1.529
   54    55   340.000  1.090
   54    58   268.000  1.529
   54    61   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    69   268.000  1.529
   69    70   340.000  1.090
   69    71   340.000  1.090
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    48   335.000  1.422
   48    52   370.000  1.399
   52    53   360.000  1.097
   52    56   255.000  1.525
   52    80   370.000  1.399
   56    57   340.000  1.090
   56    65   268.000  1.529
   56    67   355.000  1.421
   65    66   340.000  1.090
   65    72   268.000  1.529
   65    74   355.000  1.421
   72    73   340.000  1.090
   72    76   268.000  1.529
   72    78   355.000  1.421
   76    77   340.000  1.090
   76    80   335.000  1.422
   76    81   268.000  1.529
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   355.000  1.421
   84    85   580.000  0.967
   78    79   580.000  0.967
   74    75   580.000  0.967
   67    68   580.000  0.967
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  111.63000
   29    33    39    75.00000  111.63000
   29    33    43    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    46    63.00000  111.10000
   33    37    69    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   33    43    44    37.50000  110.70000
   33    43    45    37.50000  110.70000
   33    43    48    95.00000  107.88500
   37    46    47    80.00000  120.40000
   37    46    49    70.00000  116.00000
   37    69    58    58.35000  112.70000
   37    69    70    37.50000  110.70000
   37    69    71    37.50000  110.70000
   46    37    38    35.00000  109.50000
   46    49    50    35.00000  109.50000
   46    49    51    35.00000  109.50000
   46    49    54    63.00000  111.10000
   49    46    47    80.00000  120.40000
   49    54    55    37.50000  110.70000
   49    54    58    58.35000  112.70000
   49    54    61    58.35000  112.70000
   51    49    50    33.00000  107.80000
   54    49    50    37.50000  110.70000
   54    49    51    37.50000  110.70000
   54    58    59    37.50000  110.70000
   54    58    60    37.50000  110.70000
   54    58    69    58.35000  112.70000
   54    61    62    37.50000  110.70000
   54    61    63    37.50000  110.70000
   54    61    64    37.50000  110.70000
   58    54    55    37.50000  110.70000
   58    69    70    37.50000  110.70000
   58    69    71    37.50000  110.70000
   60    58    59    33.00000  107.80000
   69    37    38    37.50000  110.70000
   69    37    46    63.00000  111.10000
   69    58    59    37.50000  110.70000
   69    58    60    37.50000  110.70000
   71    69    70    33.00000  107.80000
   61    54    55    37.50000  110.70000
   61    54    58    58.35000  112.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   39    33    37    58.35000  112.70000
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
   43    33    37    58.35000  112.70000
   43    33    39    58.35000  112.70000
   43    48    52    90.00000  112.10700
   45    43    44    33.00000  107.80000
   48    43    44    55.00000  108.98800
   48    43    45    55.00000  108.98800
   48    52    53    60.00000  105.75400
   48    52    56    90.00000  109.70700
   48    52    80   110.00000  113.16000
   52    56    57    45.00000  109.54000
   52    56    65    70.00000  111.10000
   52    56    67    90.00000  109.42000
   52    80    76    90.00000  112.10700
   56    52    53    45.00000  111.65000
   56    65    66    37.50000  110.70000
   56    65    72    58.35000  112.70000
   56    65    74    90.00000  111.45300
   56    67    68    65.00000  108.53500
   65    56    57    37.50000  110.70000
   65    72    73    37.50000  110.70000
   65    72    76    58.35000  112.70000
   65    72    78    90.00000  111.45300
   65    74    75    65.00000  108.53500
   72    65    66    37.50000  110.70000
   72    76    77    37.50000  110.70000
   72    76    80    95.00000  107.88500
   72    76    81    58.35000  112.70000
   72    78    79    65.00000  108.53500
   76    72    73    37.50000  110.70000
   76    81    82    37.50000  110.70000
   76    81    83    37.50000  110.70000
   76    81    84    90.00000  111.45300
   80    52    53    60.00000  105.75400
   80    52    56    90.00000  109.70700
   80    76    77    55.00000  108.98800
   81    76    77    37.50000  110.70000
   81    76    80    95.00000  107.88500
   81    84    85    65.00000  108.53500
   83    81    82    33.00000  107.80000
   84    81    82    60.00000  109.39000
   84    81    83    60.00000  109.39000
   78    72    73    60.00000  109.39000
   78    72    76    90.00000  111.45300
   74    65    66    60.00000  109.39000
   74    65    72    90.00000  111.45300
   67    56    57    60.00000  109.39000
   67    56    65    90.00000  111.45300
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    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
   24    29    33    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   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   0.15000  1.0 3.0
   29    33    37    46   0.56750  1.0 1.0
   29    33    37    46  -0.07550 -1.0 2.0
   29    33    37    46   0.20000  1.0 3.0
   29    33    37    69   0.44750  1.0 1.0
   29    33    37    69  -0.17800 -1.0 2.0
   29    33    37    69   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    45   0.15000  1.0 3.0
   29    33    43    48   0.56750  1.0 1.0
   29    33    43    48  -0.07550 -1.0 2.0
   29    33    43    48   0.20000  1.0 3.0
   33    37    46    47   0.30150 -1.0 2.0
   33    37    46    49   0.60050  1.0 1.0
   33    37    46    49   0.05600 -1.0 2.0
   33    37    46    49   0.26150  1.0 3.0
   33    37    69    58   0.56750  1.0 1.0
   33    37    69    58  -0.07550 -1.0 2.0
   33    37    69    58   0.20000  1.0 3.0
   33    37    69    70   0.15000  1.0 3.0
   33    37    69    71   0.15000  1.0 3.0
   33    43    48    52   0.06250  1.0 1.0
   33    43    48    52  -0.01100 -1.0 2.0
   33    43    48    52   0.28050  1.0 3.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    33    43    44   0.15000  1.0 3.0
   37    33    43    45   0.15000  1.0 3.0
   37    33    43    48   0.62750  1.0 1.0
   37    33    43    48  -0.30950 -1.0 2.0
   37    33    43    48   0.27300  1.0 3.0
   37    46    49    50   0.00000  1.0 1.0
   37    46    49    51   0.00000  1.0 1.0
   37    46    49    54   0.60050  1.0 1.0
   37    46    49    54   0.05600 -1.0 2.0
   37    46    49    54   0.26150  1.0 3.0
   38    37    46    47   0.00000  1.0 1.0
   38    37    46    49   0.00000  1.0 1.0
   38    37    69    58   0.15000  1.0 3.0
   38    37    69    70   0.15000  1.0 3.0
   38    37    69    71   0.15000  1.0 3.0
   46    37    69    58  -0.95700  1.0 1.0
   46    37    69    58  -0.18200 -1.0 2.0
   46    37    69    58   0.29450  1.0 3.0
   46    37    69    70  -0.11250  1.0 3.0
   46    37    69    71  -0.11250  1.0 3.0
   46    49    54    55  -0.11250  1.0 3.0
   46    49   -54    58  -0.95700  1.0 1.0
   46    49   -54    58  -0.18200 -1.0 2.0
   46    49   -54    58   0.29450  1.0 3.0
   46    49    54    61  -0.95700  1.0 1.0
   46    49    54    61  -0.18200 -1.0 2.0
   46    49    54    61   0.29450  1.0 3.0
   47    46    49    50   0.00000  1.0 1.0
   47    46    49    51   0.00000  1.0 1.0
   47    46    49    54   0.30150 -1.0 2.0
   49    54    58    59   0.15000  1.0 3.0
   49    54    58    60   0.15000  1.0 3.0
   49    54    58    69   0.56750  1.0 1.0
   49    54    58    69  -0.07550 -1.0 2.0
   49    54    58    69   0.20000  1.0 3.0
   49    54    61    62   0.15000  1.0 3.0
   49    54    61    63   0.15000  1.0 3.0
   49    54    61    64   0.15000  1.0 3.0
   50    49    54    55   0.15000  1.0 3.0
   50    49    54    58   0.15000  1.0 3.0
   50    49    54    61   0.15000  1.0 3.0
   51    49    54    55   0.15000  1.0 3.0
   51    49    54    58   0.15000  1.0 3.0
   51    49    54    61   0.15000  1.0 3.0
   54    58   -69    37   0.56750  1.0 1.0
   54    58   -69    37  -0.07550 -1.0 2.0
   54    58   -69    37   0.20000  1.0 3.0
   54    58    69    70   0.15000  1.0 3.0
   54    58    69    71   0.15000  1.0 3.0
   55    54    58    59   0.15000  1.0 3.0
   55    54    58    60   0.15000  1.0 3.0
   55    54    58    69   0.15000  1.0 3.0
   55    54    61    62   0.15000  1.0 3.0
   55    54    61    63   0.15000  1.0 3.0
   55    54    61    64   0.15000  1.0 3.0
   58    54    61    62   0.15000  1.0 3.0
   58    54    61    63   0.15000  1.0 3.0
   58    54    61    64   0.15000  1.0 3.0
   59    58    69    37   0.15000  1.0 3.0
   59    58    69    70   0.15000  1.0 3.0
   59    58    69    71   0.15000  1.0 3.0
   60    58    69    37   0.15000  1.0 3.0
   60    58    69    70   0.15000  1.0 3.0
   60    58    69    71   0.15000  1.0 3.0
   69    37    46    47   0.30150 -1.0 2.0
   69    37   -46    49   0.60050  1.0 1.0
   69    37   -46    49   0.05600 -1.0 2.0
   69    37   -46    49   0.26150  1.0 3.0
   61    54    58    59   0.15000  1.0 3.0
   61    54    58    60   0.15000  1.0 3.0
   61    54    58    69   0.56750  1.0 1.0
   61    54    58    69  -0.07550 -1.0 2.0
   61    54    58    69   0.20000  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    46  -0.95700  1.0 1.0
   39    33    37    46  -0.18200 -1.0 2.0
   39    33    37    46   0.29450  1.0 3.0
   39    33    37    69   0.56750  1.0 1.0
   39    33    37    69  -0.07550 -1.0 2.0
   39    33    37    69   0.20000  1.0 3.0
   39    33    43    44   0.15000  1.0 3.0
   39    33    43    45   0.15000  1.0 3.0
   39    33    43    48   0.62750  1.0 1.0
   39    33    43    48  -0.30950 -1.0 2.0
   39    33    43    48   0.27300  1.0 3.0
   43    33    37    38   0.15000  1.0 3.0
   43    33    37    46  -0.95700  1.0 1.0
   43    33    37    46  -0.18200 -1.0 2.0
   43    33    37    46   0.29450  1.0 3.0
   43    33    37    69   0.56750  1.0 1.0
   43    33    37    69  -0.07550 -1.0 2.0
   43    33    37    69   0.20000  1.0 3.0
   43    33    39    40   0.15000  1.0 3.0
   43    33    39    41   0.15000  1.0 3.0
   43    33    39    42   0.15000  1.0 3.0
   43    48    52    53   0.37050  1.0 3.0
   43    48    52    56   0.06250  1.0 1.0
   43    48    52    56  -0.01100 -1.0 2.0
   43    48    52    56   0.28050  1.0 3.0
   43    48    52    80  -0.12700  1.0 1.0
   43    48    52    80  -1.16200 -1.0 2.0
   43    48    52    80   0.58800  1.0 3.0
   44    43    48    52   0.37050  1.0 3.0
   45    43    48    52   0.37050  1.0 3.0
   48    52    56    57   0.23400  1.0 3.0
   48    52    56    65   0.62750  1.0 1.0
   48    52    56    65  -0.30950 -1.0 2.0
   48    52    56    65   0.27300  1.0 3.0
   48    52    56    67   1.51850  1.0 1.0
   48    52    80    76  -0.70400  1.0 1.0
   48    52    80    76  -0.90350 -1.0 2.0
   52    56    65    66   0.15000  1.0 3.0
   52    56    65    72   0.56750  1.0 1.0
   52    56    65    72  -0.07550 -1.0 2.0
   52    56    65    72   0.20000  1.0 3.0
   52    56    65    74  -0.47750  1.0 1.0
   52    56    67    68   0.29150  1.0 1.0
   52    56    67    68  -0.28350 -1.0 2.0
   52    56    67    68   0.43600  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    65   0.15000  1.0 3.0
   53    52    56    67   0.23400  1.0 3.0
   53    52    80    76   0.37050  1.0 3.0
   56    52    80    76   0.06250  1.0 1.0
   56    52    80    76  -0.01100 -1.0 2.0
   56    52    80    76   0.28050  1.0 3.0
   56    65    72    73   0.15000  1.0 3.0
   56    65   -72    76   0.56750  1.0 1.0
   56    65   -72    76  -0.07550 -1.0 2.0
   56    65   -72    76   0.20000  1.0 3.0
   56    65    72    78  -0.47750  1.0 1.0
   56    65    74    75   0.29150  1.0 1.0
   56    65    74    75  -0.28350 -1.0 2.0
   56    65    74    75   0.43600  1.0 3.0
   57    56    65    66   0.15000  1.0 3.0
   57    56    65    72   0.15000  1.0 3.0
   57    56    65    74   0.23400  1.0 3.0
   57    56    67    68   0.19450  1.0 3.0
   65    56    67    68   0.29150  1.0 1.0
   65    56    67    68  -0.28350 -1.0 2.0
   65    56    67    68   0.43600  1.0 3.0
   65    72    76    77   0.15000  1.0 3.0
   65    72    76    80   0.62750  1.0 1.0
   65    72    76    80  -0.30950 -1.0 2.0
   65    72    76    80   0.27300  1.0 3.0
   65    72    76    81   0.56750  1.0 1.0
   65    72    76    81  -0.07550 -1.0 2.0
   65    72    76    81   0.20000  1.0 3.0
   65    72    78    79   0.29150  1.0 1.0
   65    72    78    79  -0.28350 -1.0 2.0
   65    72    78    79   0.43600  1.0 3.0
   66    65    72    73   0.15000  1.0 3.0
   66    65    72    76   0.15000  1.0 3.0
   66    65    72    78   0.23400  1.0 3.0
   66    65    74    75   0.19450  1.0 3.0
   72    65    74    75   0.29150  1.0 1.0
   72    65    74    75  -0.28350 -1.0 2.0
   72    65    74    75   0.43600  1.0 3.0
   72    76   -80    52   0.06250  1.0 1.0
   72    76   -80    52  -0.01100 -1.0 2.0
   72    76   -80    52   0.28050  1.0 3.0
   72    76    81    82   0.15000  1.0 3.0
   72    76    81    83   0.15000  1.0 3.0
   72    76    81    84  -0.47750  1.0 1.0
   73    72    76    77   0.15000  1.0 3.0
   73    72    76    80   0.23400  1.0 3.0
   73    72    76    81   0.15000  1.0 3.0
   73    72    78    79   0.19450  1.0 3.0
   76    72    78    79   0.29150  1.0 1.0
   76    72    78    79  -0.28350 -1.0 2.0
   76    72    78    79   0.43600  1.0 3.0
   76    81    84    85   0.29150  1.0 1.0
   76    81    84    85  -0.28350 -1.0 2.0
   76    81    84    85   0.43600  1.0 3.0
   77    76    80    52   0.37050  1.0 3.0
   77    76    81    82   0.15000  1.0 3.0
   77    76    81    83   0.15000  1.0 3.0
   77    76    81    84   0.23400  1.0 3.0
   80    52    56    57   0.23400  1.0 3.0
   80    52   -56    65   0.62750  1.0 1.0
   80    52   -56    65  -0.30950 -1.0 2.0
   80    52   -56    65   0.27300  1.0 3.0
   80    52    56    67   1.51850  1.0 1.0
   80    76    81    82   0.23400  1.0 3.0
   80    76    81    83   0.23400  1.0 3.0
   80    76    81    84   1.51850  1.0 1.0
   81    76    80    52   0.06250  1.0 1.0
   81    76    80    52  -0.01100 -1.0 2.0
   81    76    80    52   0.28050  1.0 3.0
   82    81    84    85   0.19450  1.0 3.0
   83    81    84    85   0.19450  1.0 3.0
   78    72    76    77   0.23400  1.0 3.0
   78    72    76    80   1.51850  1.0 1.0
   78    72    76    81  -0.47750  1.0 1.0
   74    65    72    73   0.23400  1.0 3.0
   74    65    72    76  -0.47750  1.0 1.0
   74    65    72    78   3.77950  1.0 1.0
   67    56    65    66   0.23400  1.0 3.0
   67    56    65    72  -0.47750  1.0 1.0
   67    56    65    74   3.77950  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
   37    49    46    47  10.50000 -1.0 2.0
END
