* LIGAND DATABASE FILE (OPLS2005)
*
001      88    91    162    252     474
    1     0 S   NP   _N1_     1    31.70283   101.20760   -21.85246
    2     1 S   H    _HN1     2     1.04138   145.72425    86.17758
    3     1 S   H    _H1_     3     1.02704   106.80930  -100.87398
    4     1 S   H    _H2_     4     1.02719    57.33757   157.75820
    5     1 S   CT   _CA1     5     1.50419    58.54014     5.25967
    6     5 S   HC   _HA1     6     1.09619   104.19053    90.88094
    7     5 S   CO3  _C1_     7     1.54255   112.39116   -24.60082
    8     7 S   O2Z  _O11     8     1.26127   116.62504  -141.61656
    9     7 S   O2Z  _O12     9     1.26658   114.26242    38.82350
   10     5 S   CT   _CB1    10     1.52972   106.46186  -152.51231
   11    10 S   HC   HB11    11     1.09555   109.35234   -31.43876
   12    10 S   HC   HB12    12     1.09792   110.52330    83.97381
   13    10 S   CT   _CG1    13     1.53178   113.10577  -153.49105
   14    13 S   HC   HG11    14     1.09480   111.20377   -83.58960
   15    13 S   HC   HG12    15     1.09625   111.38029    36.07354
   16    13 S   C    _CD1    16     1.51521   109.64543   155.91489
   17    16 S   O    _OE1    17     1.22813   122.10137   102.35875
   18    16 S   N    _N2_    18     1.38445   112.31865   -75.89748
   19    18 S   H    _HN2    19     1.02376   118.47343    -0.57061
   20    18 S   CT1  _CA2    20     1.45410   123.30104   169.79223
   21    20 S   HC   _HA2    21     1.09556   108.30250    23.35119
   22    20 S   C    _C2_    22     1.53119   109.95666   -91.46484
   23    22 S   O    _O2_    23     1.23304   120.25111   151.49809
   24    20 S   CT   _CB2    32     1.53005   111.54869   147.21058
   25    24 S   HC   HB21    33     1.09570   110.90340    38.86725
   26    24 S   HC   HB22    34     1.09200   111.19810   156.86296
   27    22 S   N    _N3_    24     1.38150   115.49445   -35.82061
   28    27 S   H    _HN3    25     1.01946   120.21155     1.80624
   29    24 S   S    _SG2    35     1.82920   113.33026   -82.13981
   30    27 S   CT   _CA3    26     1.45456   122.57992  -179.23485
   31    30 S   HC   HA31    27     1.09581   108.25252    42.93191
   32    30 S   HC   HA32    28     1.09396   107.51879   159.52227
   33    29 S   CT   _C18    36     1.83015    99.49850   -64.16488
   34    33 S   HC   _H18    37     1.09264   108.99518   -27.12416
   35    33 S   HC   _H19    38     1.09464   107.46240    90.25060
   36    30 S   CO3  _C3_    29     1.53061   113.97199   -80.07420
   37    36 S   O2Z  _O31    30     1.26396   116.07161   -42.84943
   38    36 S   O2Z  _O32    31     1.26538   114.77489   137.91626
   39    33 S   CT   _C17    39     1.53189   111.46408  -149.21659
   40    39 S   HC   _H11    40     1.09639   110.74904   -50.10811
   41    39 S   CT   _C16    41     1.53207   111.56370  -174.33289
   42    41 S   HC   _H10    42     1.09382   114.76595    31.84571
   43    41 S   CT   _C15    43     1.51836   102.51527   -91.32163
   44    43 S   HC   _H9_    44     1.09602   110.18155    79.91544
   45    41 S   OH   _O43    87     1.42887   109.12552   152.67287
   46    45 S   HO   _H20    88     0.97273   107.52615   -66.11678
   47    43 S   CO   _C14    45     1.51890   100.98166   -38.13881
   48    47 S   HC   _H8_    46     1.09756   111.38781   -80.79769
   49    43 S   OH   _O44    85     1.41474   113.37892  -158.11928
   50    49 S   HO   _H21    86     0.97241   107.54602   -52.19228
   51    47 S   N*   _N7_    47     1.45040   114.81189   157.21006
   52    39 S   OS   _O42    84     1.44993   109.66432    68.64461
   53    51 S   CRA  _C13    48     1.37580   124.64873   110.08808
   54    53 S   HA   _H17    49     1.08196   122.24389    -2.17682
   55    53 S   N5B  _N8_    50     1.31812   112.43932   177.27861
   56    55 S   C5B  _C5_    51     1.36602   104.12680     0.37430
   57    51 S   C5A  _C6_    52     1.36647   128.61517   -71.28942
   58    57 S   NI   _N5_    53     1.35365   126.82616     2.17286
   59    58 S   CDX  _C7_    54     1.30448   110.48539  -175.62239
   60    59 S   HC   _H12    55     1.09875   117.99434  -179.81025
   61    59 S   N*   _N6_    56     1.40702   127.94507    -0.14804
   62    56 S   CDX  _C4_    57     1.44840   127.66666  -177.60298
   63    61 S   CO   _C8_    60     1.48370   120.20329   173.35220
   64    63 S   HC   _H4_    61     1.09677   108.85728   130.92458
   65    62 S   NI   _N4_    58     1.29111   119.50525    -2.15241
   66    65 S   H    _H3_    59     1.02791   110.14742    -0.85088
   67    63 S   CT   _C9_    62     1.53436   110.89407  -106.26755
   68    67 S   HC   _H5_    63     1.09682   110.88196    30.81855
   69    67 S   CT   _C10    64     1.51509   102.74358   148.21033
   70    69 S   HC   _H6_    65     1.09323   113.21329  -161.49741
   71    67 S   OH   _O41    82     1.41722   113.80108   -91.20135
   72    71 S   HO   _H16    83     0.97378   107.86928    50.32710
   73    69 S   CT   _C11    66     1.52110   101.81079   -36.92040
   74    73 S   HC   _H7_    67     1.09531   111.00554   152.52087
   75    69 S   OH   _O40    80     1.43001   109.78149    78.06293
   76    75 S   HO   _H15    81     0.97290   107.18109  -178.31553
   77    63 S   OS   _O33    68     1.44940   112.99167    12.59700
   78    73 S   CT   _C12    69     1.52952   114.09635   -83.05472
   79    78 S   HC   _H13    70     1.09461   110.11167  -177.75606
   80    78 S   HC   _H14    71     1.09454   111.38223    65.16440
   81    78 S   OS   _O34    72     1.41782   110.73227   -54.58066
   82    81 S   P2   _P1_    73     1.63453   120.20939  -100.33674
   83    82 S   O2Z  _O36    74     1.51352   108.51899    48.16970
   84    82 S   O2Z  _O35    75     1.51501   107.07906   179.71607
   85    82 S   OS   _O37    76     1.63374    99.01272   -66.69018
   86    85 S   PR   _P2_    77     1.61702   131.87524  -160.88363
   87    86 S   OM   _O39    78     1.63959    98.73502   -82.01903
   88    86 S   OM   _O38    79     1.64086    97.94990   179.44822
  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   7   5   4   3
  10   5   4   2   1   1  12   6  11   7  11   7   4   1  11   5
   3   1   9   2   6   3   6   8   6   5   8   3  11   6  13   6
   1   1  11   7  12   7   4   1   9   6   3   1   4   7   3   2
   5   6   3   2   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    41    52  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    47    52    45  
   35    39    40    41    52  
   39    40    41    52  
   37    38  
   38  
    0  
   40    41    42    43    44    47    48    51    52    49    45    46  
   41    42    43    47    52    45  
   42    43    44    47    48    51    52    49    50    45    46  
   43    44    47    52    49    45    46  
   44    47    48    51    53    57    52    49    50    45    46  
   47    48    51    52    49    50    45  
   46    47    49    52  
    0  
   48    51    53    54    55    56    57    58    52    49    50  
   51    53    57    52    49  
   50    51    52  
    0  
   53    54    55    56    57    58    59    62    52  
   53    57  
   54    55    56    57    58    62  
   55    56    57  
   56    57    58    61    62    65  
   57    58    59    61    62    65    66    63  
   58    59    60    61    62    65  
   59    60    61    62    63  
   60    61    62    65    63    64    67    77  
   61    62    63  
   62    65    66    63    64    67    68    69    73    77    71  
   65    66    63    64    67    77  
   64    67    68    69    70    73    74    77    78    75    71    72    65  
   67    68    69    73    77    71  
   66  
    0  
   68    69    70    73    74    77    78    75    76    71    72  
   69    70    73    77    75    71    72  
   70    73    74    77    78    79    80    81    75    76    71    72  
   73    74    77    78    75    76    71  
   72    73    75    77  
    0  
   74    77    78    79    80    81    82    75    76  
   77    78    79    80    81    75  
   76    77    78  
    0  
   78    79    80    81  
   79    80    81    82    83    84    85  
   80    81    82  
   81    82  
   82    83    84    85    86  
   83    84    85    86    87    88  
   84    85    86  
   85    86  
   86    87    88  
   87    88  
   88  
    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   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.027000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.2500   0.1700   0.122000   1.8000   1.6000   0.001000000  -0.511443539
   52   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   53   3.5500   0.0700   0.275000   2.0020   1.7750   0.001000000  -0.843144165
   54   2.4200   0.0300   0.078000   1.3810   1.2100   0.030040813   0.268726247
   55   3.2500   0.1700  -0.563000   1.8000   1.6000   0.001000000  -0.511443539
   56   3.5500   0.0700   0.375000   2.5000   1.7750   0.001000000  -0.843144165
   57   3.5500   0.0700  -0.068200   2.5000   1.7750   0.001000000  -0.843144165
   58   3.2800   0.1700  -0.389800   1.8540   1.6400   0.005000000   0.000000000
   59   3.7500   0.1050   0.275900   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.058100   1.4250   1.2500   0.008598240   0.268726247
   61   3.2500   0.1700  -0.072500   1.9050   1.6860   0.051222218  -2.220205820
   62   3.7500   0.1050   0.219000   2.0020   1.7750   0.023028004  -0.852763146
   63   3.5000   0.0660   0.222500   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0150   0.100000   1.4250   1.2500   0.008598240   0.268726247
   65   3.2800   0.1700  -0.785000   1.8540   1.6400   0.005000000   0.000000000
   66   0.5000   0.0300   0.426000   0.9960   0.8600   0.030040813  -0.651083722
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   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
   81   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   82   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   83   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   84   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   85   2.8500   0.1400  -1.425000   1.5900   1.4000   0.020110767  -0.896042159
   86   3.7400   0.2000   0.937500   2.1070   1.8700   0.005000000   0.000000000
   87   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   88   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
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   268.000  1.529
   39    40   340.000  1.090
   39    41   268.000  1.529
   39    52   320.000  1.410
   41    42   340.000  1.090
   41    43   268.000  1.529
   41    45   320.000  1.410
   43    44   340.000  1.090
   43    47   250.000  1.527
   43    49   320.000  1.410
   47    48   340.000  1.090
   47    51   275.000  1.479
   47    52   320.000  1.380
   51    53   477.000  1.343
   51    57   427.000  1.381
   53    54   367.000  1.080
   53    55   488.000  1.335
   55    56   410.000  1.394
   56    57   520.000  1.370
   56    62   325.000  1.468
   57    58   440.000  1.363
   58    59   650.000  1.285
   59    60   370.000  1.091
   59    61   360.000  1.429
   61    62   360.000  1.429
   61    63   275.000  1.479
   62    65   650.000  1.285
   65    66   434.000  1.010
   63    64   340.000  1.090
   63    67   250.000  1.527
   63    77   320.000  1.380
   67    68   340.000  1.090
   67    69   268.000  1.529
   67    71   320.000  1.410
   69    70   340.000  1.090
   69    73   268.000  1.529
   69    75   320.000  1.410
   73    74   340.000  1.090
   73    77   320.000  1.410
   73    78   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   320.000  1.410
   81    82   230.000  1.697
   82    83   525.000  1.480
   82    84   525.000  1.480
   82    85   230.000  1.697
   85    86   325.000  1.672
   86    87   325.000  1.672
   86    88   325.000  1.672
   75    76   553.000  0.945
   71    72   553.000  0.945
   49    50   553.000  0.945
   45    46   553.000  0.945
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  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    58.35000  112.70000
   33    39    52    50.00000  109.50000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    37.50000  110.70000
   39    41    43    58.35000  112.70000
   39    41    45    50.00000  109.50000
   39    52    47    60.00000  109.50000
   41    39    40    37.50000  110.70000
   41    43    44    37.50000  110.70000
   41    43    47    75.00000  109.43000
   41    43    49    50.00000  109.50000
   41    45    46    55.00000  108.50000
   43    41    42    37.50000  110.70000
   43    47    48    45.00000  112.01100
   43    47    51    75.00000  107.44000
   43    47    52    90.00000  108.56700
   43    49    50    55.00000  108.50000
   47    43    44    45.00000  108.72000
   47    51    53    60.00000  127.66100
   47    51    57    65.00000  127.50000
   51    47    48    55.00000  103.44000
   51    53    54    35.00000  120.00000
   51    53    55    70.00000  120.00000
   51    57    56    70.00000  106.30000
   51    57    58    70.00000  120.54000
   53    55    56    70.00000  110.00000
   55    53    54    35.00000  120.00000
   55    56    57    70.00000  111.00000
   55    56    62    65.00000  123.22000
   56    57    58    65.00000  132.24000
   56    62    61    70.00000  117.00000
   56    62    65    75.00000  114.44000
   57    51    53    70.00000  109.80000
   57    58    59    85.00000  107.58000
   58    59    60    45.00000  121.92500
   58    59    61    80.00000  119.04400
   59    61    62    85.00000  116.68000
   59    61    63    70.00000  121.20000
   61    59    60    45.00000  112.72000
   61    62    65    80.00000  119.04400
   61    63    64    55.00000  103.44000
   61    63    67    75.00000  107.44000
   61    63    77   105.00000  106.22000
   62    56    57    55.00000  126.30000
   62    65    66    55.00000  110.29700
   63    61    62    70.00000  121.20000
   63    67    68    45.00000  108.72000
   63    67    69    75.00000  109.43000
   63    67    71    90.00000  111.58700
   63    77    73    60.00000  109.50000
   67    63    64    45.00000  112.01100
   67    69    70    37.50000  110.70000
   67    69    73    58.35000  112.70000
   67    69    75    50.00000  109.50000
   67    71    72    55.00000  108.50000
   69    67    68    37.50000  110.70000
   69    73    74    37.50000  110.70000
   69    73    77    50.00000  109.50000
   69    73    78    58.35000  112.70000
   69    75    76    55.00000  108.50000
   73    69    70    37.50000  110.70000
   73    78    79    37.50000  110.70000
   73    78    80    37.50000  110.70000
   73    78    81    50.00000  109.50000
   77    63    64    35.00000  109.50000
   77    63    67    90.00000  108.56700
   77    73    74    35.00000  109.50000
   78    73    74    37.50000  110.70000
   78    73    77    50.00000  109.50000
   78    81    82   100.00000  120.50000
   80    78    79    33.00000  107.80000
   81    78    79    35.00000  109.50000
   81    78    80    35.00000  109.50000
   81    82    83   100.00000  108.23000
   81    82    84   100.00000  108.23000
   81    82    85    45.00000  102.60000
   82    85    86    50.00000  132.62000
   84    82    83   140.00000  119.90000
   85    82    83   100.00000  108.23000
   85    82    84   100.00000  108.23000
   85    86    87    45.00000  102.60000
   85    86    88    45.00000  102.60000
   88    86    87    35.00000   94.00000
   75    69    70    35.00000  109.50000
   75    69    73    50.00000  109.50000
   71    67    68    35.00000  109.50000
   71    67    69    50.00000  109.50000
   52    39    40    35.00000  109.50000
   52    39    41    50.00000  109.50000
   52    47    48    35.00000  109.50000
   52    47    51   105.00000  106.22000
   49    43    44    35.00000  109.50000
   49    43    47    90.00000  111.58700
   45    41    42    35.00000  109.50000
   45    41    43    50.00000  109.50000
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   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.44750  1.0 1.0
   29    33    39    41  -0.17800 -1.0 2.0
   29    33    39    41   0.20200  1.0 3.0
   29    33    39    52   0.56750  1.0 1.0
   29    33    39    52  -0.07550 -1.0 2.0
   29    33    39    52   0.20000  1.0 3.0
   33    39    41    42   0.15000  1.0 3.0
   33    39    41    43   0.56750  1.0 1.0
   33    39    41    43  -0.07550 -1.0 2.0
   33    39    41    43   0.20000  1.0 3.0
   33    39    41    45   0.86500  1.0 1.0
   33    39    41    45  -0.17500 -1.0 2.0
   33    39    41    45   0.20800  1.0 3.0
   33    39    52    47   0.06250  1.0 1.0
   33    39    52    47  -0.01100 -1.0 2.0
   33    39    52    47   0.28050  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    52   0.23400  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41   0.15000  1.0 3.0
   35    33    39    52   0.23400  1.0 3.0
   39    41    43    44   0.15000  1.0 3.0
   39    41   -43    47   3.97050  1.0 1.0
   39    41    43    49   0.86500  1.0 1.0
   39    41    43    49  -0.17500 -1.0 2.0
   39    41    43    49   0.20800  1.0 3.0
   39    41    45    46  -0.11600  1.0 1.0
   39    41    45    46  -0.09450 -1.0 2.0
   39    41    45    46   0.21250  1.0 3.0
   40    39    41    42   0.15000  1.0 3.0
   40    39    41    43   0.15000  1.0 3.0
   40    39    41    45   0.23400  1.0 3.0
   40    39    52    47   0.37050  1.0 3.0
   41    39   -52    47   0.06250  1.0 1.0
   41    39   -52    47  -0.01100 -1.0 2.0
   41    39   -52    47   0.28050  1.0 3.0
   41    43    47    48   0.15000  1.0 3.0
   41    43    47    51  -0.64600  1.0 1.0
   41    43    47    51   0.58400 -1.0 2.0
   41    43   -47    52   0.62750  1.0 1.0
   41    43   -47    52  -0.30950 -1.0 2.0
   41    43   -47    52   0.27300  1.0 3.0
   41    43    49    50  -0.11600  1.0 1.0
   41    43    49    50  -0.09450 -1.0 2.0
   41    43    49    50   0.21250  1.0 3.0
   42    41    43    44   0.15000  1.0 3.0
   42    41    43    47   0.15000  1.0 3.0
   42    41    43    49   0.23400  1.0 3.0
   42    41    45    46   0.19450  1.0 3.0
   43    41    45    46  -0.11600  1.0 1.0
   43    41    45    46  -0.09450 -1.0 2.0
   43    41    45    46   0.21250  1.0 3.0
   43    47    51    53   1.10250  1.0 1.0
   43    47    51    53   0.01650 -1.0 2.0
   43    47    51    53   0.39100  1.0 3.0
   43    47    51    57   1.10250  1.0 1.0
   43    47    51    57   0.01650 -1.0 2.0
   43    47    51    57   0.39100  1.0 3.0
   43    47   -52    39   0.06250  1.0 1.0
   43    47   -52    39  -0.01100 -1.0 2.0
   43    47   -52    39   0.28050  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   44    43    47    51   0.15000  1.0 3.0
   44    43    47    52   0.23400  1.0 3.0
   44    43    49    50   0.19450  1.0 3.0
   47    43    49    50  -0.11600  1.0 1.0
   47    43    49    50  -0.09450 -1.0 2.0
   47    43    49    50   0.21250  1.0 3.0
   47    51    53    54   3.62500 -1.0 2.0
   47    51    53    55   3.62500 -1.0 2.0
   47    51    57    56   0.81400  1.0 1.0
   47    51    57    56   1.55550 -1.0 2.0
   47    51    57    58   3.62500 -1.0 2.0
   48    47    51    53   0.00000  1.0 1.0
   48    47    51    57   0.00000  1.0 1.0
   48    47    52    39   0.37050  1.0 3.0
   51    47    52    39  -2.37750  1.0 1.0
   51    47    52    39  -0.08150 -1.0 2.0
   51    47    52    39   0.59000  1.0 3.0
   51    53   -55    56   5.00000 -1.0 2.0
   51    57    58    59   1.25000 -1.0 2.0
   53    51   -57    56   1.40000 -1.0 2.0
   53    51    57    58   3.62500 -1.0 2.0
   53    55   -56    57   2.40000 -1.0 2.0
   53    55    56    62   3.62500 -1.0 2.0
   54    53    55    56   5.00000 -1.0 2.0
   55    56   -57    51   5.37500 -1.0 2.0
   55    56    57    58   3.62500 -1.0 2.0
   55    56    62    61   0.30050 -1.0 2.0
   55    56    62    61   0.16600  1.0 3.0
   55    56    62    65   1.02250 -1.0 2.0
   56    57    58    59   1.25000 -1.0 2.0
   56    62    65    66   6.00000 -1.0 2.0
   57    51    53    54   2.32500 -1.0 2.0
   57    51   -53    55   2.32500 -1.0 2.0
   57    56    62    61   0.30050 -1.0 2.0
   57    56    62    61   0.16600  1.0 3.0
   57    56    62    65   1.02250 -1.0 2.0
   57    58    59    60   4.00000 -1.0 2.0
   57    58   -59    61   6.00000 -1.0 2.0
   58    59    61    62   3.62500 -1.0 2.0
   58    59    61    63   3.62500 -1.0 2.0
   59    61   -62    56   3.62500 -1.0 2.0
   59    61    62    65   3.62500 -1.0 2.0
   59    61    63    64   0.00000  1.0 1.0
   59    61    63    67   2.08450  1.0 1.0
   59    61    63    67  -0.39300 -1.0 2.0
   59    61    63    67   0.23400  1.0 3.0
   59    61    63    77  -0.28000  1.0 1.0
   59    61    63    77  -1.16550 -1.0 2.0
   60    59    61    62   3.62500 -1.0 2.0
   60    59    61    63   1.88100 -1.0 2.0
   61    62    65    66   6.00000 -1.0 2.0
   61    63    67    68   0.15000  1.0 3.0
   61    63    67    69  -0.27100  1.0 1.0
   61    63    67    69  -0.01700 -1.0 2.0
   61    63    67    69  -0.48600  1.0 3.0
   61    63    67    71   2.76900  1.0 1.0
   61    63    67    71  -0.24350 -1.0 2.0
   61    63    67    71  -0.78250  1.0 3.0
   61    63    77    73  -2.37750  1.0 1.0
   61    63    77    73  -0.08150 -1.0 2.0
   61    63    77    73   0.59000  1.0 3.0
   62    56    57    51   3.62500 -1.0 2.0
   62    56   -57    58   3.62500 -1.0 2.0
   62    61    63    64   0.00000  1.0 1.0
   62    61    63    67   2.08450  1.0 1.0
   62    61    63    67  -0.39300 -1.0 2.0
   62    61    63    67   0.23400  1.0 3.0
   62    61    63    77  -0.28000  1.0 1.0
   62    61    63    77  -1.16550 -1.0 2.0
   63    61    62    56   3.62500 -1.0 2.0
   63    61    62    65   3.62500 -1.0 2.0
   63    67    69    70   0.15000  1.0 3.0
   63    67   -69    73   3.97050  1.0 1.0
   63    67    69    75   0.86500  1.0 1.0
   63    67    69    75  -0.17500 -1.0 2.0
   63    67    69    75   0.20800  1.0 3.0
   63    67    71    72  -0.11600  1.0 1.0
   63    67    71    72  -0.09450 -1.0 2.0
   63    67    71    72   0.21250  1.0 3.0
   64    63    67    68   0.15000  1.0 3.0
   64    63    67    69   0.15000  1.0 3.0
   64    63    67    71   0.23400  1.0 3.0
   64    63    77    73   0.37050  1.0 3.0
   67    63   -77    73   0.06250  1.0 1.0
   67    63   -77    73  -0.01100 -1.0 2.0
   67    63   -77    73   0.28050  1.0 3.0
   67    69    73    74   0.15000  1.0 3.0
   67    69   -73    77   0.62750  1.0 1.0
   67    69   -73    77  -0.30950 -1.0 2.0
   67    69   -73    77   0.27300  1.0 3.0
   67    69    73    78   0.56750  1.0 1.0
   67    69    73    78  -0.07550 -1.0 2.0
   67    69    73    78   0.20000  1.0 3.0
   67    69    75    76  -0.11600  1.0 1.0
   67    69    75    76  -0.09450 -1.0 2.0
   67    69    75    76   0.21250  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    73   0.15000  1.0 3.0
   68    67    69    75   0.23400  1.0 3.0
   68    67    71    72   0.19450  1.0 3.0
   69    67    71    72  -0.11600  1.0 1.0
   69    67    71    72  -0.09450 -1.0 2.0
   69    67    71    72   0.21250  1.0 3.0
   69    73   -77    63   0.06250  1.0 1.0
   69    73   -77    63  -0.01100 -1.0 2.0
   69    73   -77    63   0.28050  1.0 3.0
   69    73    78    79   0.15000  1.0 3.0
   69    73    78    80   0.15000  1.0 3.0
   69    73    78    81   0.62750  1.0 1.0
   69    73    78    81  -0.30950 -1.0 2.0
   69    73    78    81   0.27300  1.0 3.0
   70    69    73    74   0.15000  1.0 3.0
   70    69    73    77   0.23400  1.0 3.0
   70    69    73    78   0.15000  1.0 3.0
   70    69    75    76   0.19450  1.0 3.0
   73    69    75    76  -0.11600  1.0 1.0
   73    69    75    76  -0.09450 -1.0 2.0
   73    69    75    76   0.21250  1.0 3.0
   73    78    81    82  -2.65550  1.0 1.0
   73    78    81    82  -0.22350 -1.0 2.0
   73    78    81    82   0.24150  1.0 3.0
   74    73    77    63   0.37050  1.0 3.0
   74    73    78    79   0.15000  1.0 3.0
   74    73    78    80   0.15000  1.0 3.0
   74    73    78    81   0.23400  1.0 3.0
   77    63    67    68   0.23400  1.0 3.0
   77    63   -67    69   0.62750  1.0 1.0
   77    63   -67    69  -0.30950 -1.0 2.0
   77    63   -67    69   0.27300  1.0 3.0
   77    63    67    71   3.69350  1.0 1.0
   77    63    67    71  -1.82950 -1.0 2.0
   77    73    78    79   0.23400  1.0 3.0
   77    73    78    80   0.23400  1.0 3.0
   77    73    78    81   1.11900  1.0 1.0
   77    73    78    81  -1.16350 -1.0 2.0
   77    73    78    81  -0.34150  1.0 3.0
   78    73    77    63   0.06250  1.0 1.0
   78    73    77    63  -0.01100 -1.0 2.0
   78    73    77    63   0.28050  1.0 3.0
   78    81    82    83   0.00000  1.0 1.0
   78    81    82    84   0.00000  1.0 1.0
   78    81    82    85   0.05050  1.0 1.0
   78    81    82    85  -1.30700 -1.0 2.0
   78    81    82    85   0.91550  1.0 3.0
   79    78    81    82   0.03000  1.0 3.0
   80    78    81    82   0.03000  1.0 3.0
   81    82    85    86   0.15000  1.0 3.0
   82    85    86    87   0.15000  1.0 3.0
   82    85    86    88   0.15000  1.0 3.0
   83    82    85    86   0.50000  1.0 3.0
   84    82    85    86   0.50000  1.0 3.0
   75    69    73    74   0.23400  1.0 3.0
   75    69    73    77   3.69350  1.0 1.0
   75    69    73    77  -1.82950 -1.0 2.0
   75    69    73    78   0.86500  1.0 1.0
   75    69    73    78  -0.17500 -1.0 2.0
   75    69    73    78   0.20800  1.0 3.0
   71    67    69    70   0.23400  1.0 3.0
   71    67    69    73   0.86500  1.0 1.0
   71    67    69    73  -0.17500 -1.0 2.0
   71    67    69    73   0.20800  1.0 3.0
   71    67    69    75   3.75450  1.0 1.0
   52    39    41    42   0.23400  1.0 3.0
   52    39   -41    43   0.62750  1.0 1.0
   52    39   -41    43  -0.30950 -1.0 2.0
   52    39   -41    43   0.27300  1.0 3.0
   52    39    41    45   3.69350  1.0 1.0
   52    39    41    45  -1.82950 -1.0 2.0
   52    47    51    53   0.10350  1.0 1.0
   52    47    51    53  -0.15350 -1.0 2.0
   52    47    51    57   0.10350  1.0 1.0
   52    47    51    57  -0.15350 -1.0 2.0
   49    43    47    48   0.23400  1.0 3.0
   49    43    47    51   2.76900  1.0 1.0
   49    43    47    51  -0.24350 -1.0 2.0
   49    43    47    51  -0.78250  1.0 3.0
   49    43    47    52   3.69350  1.0 1.0
   49    43    47    52  -1.82950 -1.0 2.0
   45    41    43    44   0.23400  1.0 3.0
   45    41    43    47   0.86500  1.0 1.0
   45    41    43    47  -0.17500 -1.0 2.0
   45    41    43    47   0.20800  1.0 3.0
   45    41    43    49   3.75450  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
   37    30    36    38  10.50000 -1.0 2.0
   53    57    51    47   4.00000 -1.0 2.0
   55    54    53    51   1.10000 -1.0 2.0
   57    62    56    55   4.00000 -1.0 2.0
   56    58    57    51   4.00000 -1.0 2.0
   61    60    59    58  10.50000 -1.0 2.0
   63    59    61    62   1.00000 -1.0 2.0
   61    56    62    65  10.50000 -1.0 2.0
END
