* LIGAND DATABASE FILE (OPLS2005)
*
001      88    91    167    253     487
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02113    32.86732   168.16457
    3     1 S   H    _H1_     3     1.02102    91.00485   -67.58754
    4     1 S   H    _H2_     4     1.02076    89.59833    41.14817
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08519   110.61667    58.77943
   26    24 S   HC   HB22    34     1.08584   110.00631   179.17671
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C19    36     1.86205    96.85134   161.84917
   34    33 S   HC   _H3_    37     1.10115   105.94838    32.63891
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CT   _C18    38     1.53318   105.50914   -80.03760
   39    38 S   HC   _H40    39     1.09919   111.02729    45.76533
   40    38 S   CO4  _C12    40     1.50977   111.06992   -75.61635
   41    40 S   O    _O23    41     1.22895   122.04487   145.11637
   42    38 S   OS   _O27    84     1.41683   110.99823   164.50543
   43    40 S   CM   _C10    42     1.47787   117.84333   -39.09152
   44    43 S   HC   _H30    43     1.08535   116.15336  -161.96130
   45    42 S   CT   _C24    85     1.42258   111.71429  -158.20943
   46    45 S   HC   _H51    86     1.09293   109.56120  -179.96044
   47    45 S   HC   _H52    87     1.09308   109.52574    59.20331
   48    45 S   HC   _H53    88     1.09285   108.95425   -60.36026
   49    43 S   CM   _C11    44     1.34500   121.51027    11.20841
   50    49 S   CT   _C17    45     1.52459   118.50374  -165.03131
   51    50 S   HC   _H39    46     1.09989   107.22053     0.56023
   52    33 S   CT   _C20    60     1.58944   114.08295   153.03261
   53    50 S   CT   _C14    47     1.54364   113.93479  -115.35240
   54    53 S   HC   _H33    48     1.09707   111.71313  -118.65465
   55    53 S   HC   _H34    49     1.09860   107.73543   126.39510
   56    52 S   CT   _C15    61     1.56798   111.22245  -159.41368
   57    56 S   HC   _H35    62     1.09181   113.99373    60.74776
   58    56 S   HC   _H36    63     1.09795   109.98689   -55.96944
   59    50 S   NT   _N22    67     1.48065   109.10911   113.43856
   60    53 S   CT   _C13    50     1.52618   114.52689     5.65253
   61    60 S   HC   _H31    51     1.09730   107.60502   161.95489
   62    60 S   HC   _H32    52     1.09600   113.20725    46.32323
   63    56 S   CT   _C16    64     1.54429   112.80235  -175.13836
   64    63 S   HC   _H37    65     1.09711   107.53834   177.61797
   65    63 S   HC   _H38    66     1.09688   110.69563   -66.11313
   66    59 S   CT   _C21    68     1.45745   114.11620  -176.31161
   67    66 S   HC   _H42    69     1.09307   110.08366    49.35927
   68    66 S   HC   _H43    70     1.09282   110.24714   -70.67538
   69    66 S   HC   _H44    71     1.09405   110.22668   169.32760
   70    60 S   CA   _C5_    53     1.50854   110.16072   -78.28426
   71    70 S   CA   _C4_    54     1.41275   116.65103  -117.60854
   72    71 S   HA   _H29    55     1.08887   119.81892    -2.06592
   73    71 S   CA   _C7_    56     1.39051   121.65622   177.11459
   74    73 S   CA   _C9_    57     1.38458   119.49259    -0.06561
   75    73 S   OH   _O24    82     1.36115   119.62959  -179.78239
   76    75 S   HO   _H54    83     0.97031   110.24035     0.03426
   77    74 S   CA   _C8_    58     1.39485   119.63797     0.56993
   78    74 S   OS   _O26    77     1.36315   119.77692   179.86730
   79    70 S   CA   _C6_    59     1.41385   123.69872    60.22240
   80    77 S   OS   _O25    72     1.36958   114.79747   178.02464
   81    78 S   CT   _C23    78     1.42514   117.05652   -89.96409
   82    81 S   HC   _H48    79     1.09251   109.57618  -180.00000
   83    81 S   HC   _H49    80     1.09303   109.52008    59.19467
   84    81 S   HC   _H50    81     1.09353   108.96348   -60.32542
   85    80 S   CT   _C22    73     1.42299   116.78845    61.79006
   86    85 S   HC   _H45    74     1.09345   109.48837  -179.97202
   87    85 S   HC   _H46    75     1.09238   109.52961    59.23820
   88    85 S   HC   _H47    76     1.09184   109.00517   -60.39897
  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
  18   8   2   1   1  14   6   8   4   6   9   3   3   2   1   1
  16  19   8  15  11   6   5  10   6   5   8   8   4   3   7   2
   1   3   2   1   1   8   8   4   8  11   3   1   8   6   2   4
   3   2   1   1   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    52    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    49    79    52    56    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    49    50    70    77    79    52    56    57    58    63    42    45  
   38    39    40    49    79    52    56    42  
   36    37  
   37  
    0  
   39    40    41    43    44    49    79    52    56    42    45    46    47    48  
   40    41    43    52    42    45  
   41    43    44    49    50    52    42    45  
   43    44    49    42  
   45    46    47    48    43    52  
   44    49    50    51    53    79    52    56    59  
   49    50    52  
   46    47    48  
   47    48  
   48  
    0  
   50    51    53    54    55    60    70    77    79    52    56    57    58    63    59    66  
   51    53    54    55    60    61    62    70    79    52    56    63    64    65    59    66    67    68    69  
   53    54    55    60    52    63    59    66  
   56    57    58    63    64    65    59    80    53    60    70    71    74    77    79  
   54    55    60    61    62    70    71    79    63    59    66  
   55    60    61    62    70    59  
   60    61    62    70    59  
   57    58    63    64    65    59    66    70    77    79  
   58    63    64    65    59    79  
   63    64    65    59    79  
   66    67    68    69    60    63    64    65  
   61    62    70    71    72    73    77    79  
   62    70    71    79  
   70    71    79  
   64    65    66    67    68    69    79  
   65    66  
   66  
   67    68    69  
   68    69  
   69  
    0  
   71    72    73    74    77    79    80    75  
   72    73    74    77    79    78    75    76  
   73    74    79    75  
   74    77    79    80    78    81    75    76  
   77    79    80    85    78    81    82    83    84    75    76  
   76    77    78  
    0  
   79    80    85    86    87    88    78    81  
   81    82    83    84    79    80  
   80    85  
   85    86    87    88  
   82    83    84  
   83    84  
   84  
    0  
   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   0.107500   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   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.030000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   44   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.115000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   60   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   72   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   73   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   74   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   75   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   77   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   78   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   79   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   80   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   81   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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    52   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   320.000  1.410
   40    41   570.000  1.229
   40    43   320.000  1.462
   43    44   340.000  1.080
   43    49   549.000  1.340
   49    50   317.000  1.510
   49    52   317.000  1.510
   50    51   340.000  1.090
   50    53   268.000  1.529
   50    59   382.000  1.448
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    60   268.000  1.529
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    70   317.000  1.510
   70    71   469.000  1.400
   70    79   469.000  1.400
   71    72   367.000  1.080
   71    73   469.000  1.400
   73    74   469.000  1.400
   73    75   450.000  1.364
   74    77   469.000  1.400
   74    78   450.000  1.364
   77    79   469.000  1.400
   77    80   450.000  1.364
   79    52   317.000  1.510
   52    56   268.000  1.529
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    63   268.000  1.529
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    59   382.000  1.448
   59    66   382.000  1.448
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   80    85   320.000  1.410
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    88   340.000  1.090
   78    81   320.000  1.410
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   75    76   553.000  0.945
   42    45   320.000  1.410
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    52    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    50.00000  109.50000
   33    52    49    70.00000  112.02700
   33    52    79    70.00000  112.17500
   33    52    56    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    40    41    80.00000  120.40000
   38    40    43    65.00000  118.62400
   38    42    45    60.00000  109.50000
   40    38    39    35.00000  109.50000
   40    43    44    40.00000  117.72500
   40    43    49    65.00000  118.96000
   43    40    41    80.00000  123.72100
   43    49    50    70.00000  124.00000
   43    49    52    70.00000  124.00000
   49    43    44    35.00000  120.00000
   49    50    51    35.00000  109.50000
   49    50    53    70.00000  112.02700
   49    50    59    75.00000  110.70900
   49    52    79    70.00000  112.99600
   49    52    56    70.00000  112.02700
   50    53    54    37.50000  110.70000
   50    53    55    37.50000  110.70000
   50    53    60    58.35000  112.70000
   50    59    63    51.80000  107.20000
   50    59    66    51.80000  107.20000
   53    50    51    37.50000  110.70000
   53    60    61    37.50000  110.70000
   53    60    62    37.50000  110.70000
   53    60    70    70.00000  112.17500
   55    53    54    33.00000  107.80000
   60    53    54    37.50000  110.70000
   60    53    55    37.50000  110.70000
   60    70    71    70.00000  120.00000
   60    70    79    70.00000  120.00000
   62    60    61    33.00000  107.80000
   70    60    61    35.00000  109.50000
   70    60    62    35.00000  109.50000
   70    71    72    35.00000  120.00000
   70    71    73    63.00000  120.00000
   70    79    77    63.00000  120.00000
   70    79    52    70.00000  120.00000
   71    73    74    63.00000  120.00000
   71    73    75    70.00000  120.00000
   73    71    72    35.00000  120.00000
   73    74    77    63.00000  120.00000
   73    74    78    70.00000  120.00000
   73    75    76    35.00000  113.00000
   74    77    79    63.00000  120.00000
   74    77    80    70.00000  120.00000
   74    78    81    75.00000  111.00000
   77    79    52    70.00000  120.00000
   77    80    85    75.00000  111.00000
   79    70    71    63.00000  120.00000
   79    52    56    70.00000  112.17500
   52    33    34    37.50000  110.70000
   52    33    38    58.35000  112.70000
   52    49    50    65.00000  117.92700
   52    56    57    37.50000  110.70000
   52    56    58    37.50000  110.70000
   52    56    63    58.35000  112.70000
   56    63    64    37.50000  110.70000
   56    63    65    37.50000  110.70000
   56    63    59    56.20000  109.47000
   58    56    57    33.00000  107.80000
   63    56    57    37.50000  110.70000
   63    56    58    37.50000  110.70000
   63    59    66    51.80000  107.20000
   65    63    64    33.00000  107.80000
   59    50    51    35.00000  109.50000
   59    50    53    56.20000  109.47000
   59    63    64    35.00000  109.50000
   59    63    65    35.00000  109.50000
   59    66    67    35.00000  109.50000
   59    66    68    35.00000  109.50000
   59    66    69    35.00000  109.50000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   80    77    79    70.00000  120.00000
   80    85    86    35.00000  109.50000
   80    85    87    35.00000  109.50000
   80    85    88    35.00000  109.50000
   87    85    86    33.00000  107.80000
   88    85    86    33.00000  107.80000
   88    85    87    33.00000  107.80000
   78    74    77    70.00000  120.00000
   78    81    82    35.00000  109.50000
   78    81    83    35.00000  109.50000
   78    81    84    35.00000  109.50000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   75    73    74    70.00000  120.00000
   42    38    39    35.00000  109.50000
   42    38    40    90.00000  108.74100
   42    45    46    35.00000  109.50000
   42    45    47    35.00000  109.50000
   42    45    48    35.00000  109.50000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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    52   0.01700  1.0 1.0
   24    29    33    52  -0.23550 -1.0 2.0
   24    29    33    52   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   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  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    52    49   0.56750  1.0 1.0
   29    33    52    49  -0.07550 -1.0 2.0
   29    33    52    49   0.20000  1.0 3.0
   29    33    52    79   0.56750  1.0 1.0
   29    33    52    79  -0.07550 -1.0 2.0
   29    33    52    79   0.20000  1.0 3.0
   29    33    52    56   0.44750  1.0 1.0
   29    33    52    56  -0.17800 -1.0 2.0
   29    33    52    56   0.20200  1.0 3.0
   33    38    40    41   0.30150 -1.0 2.0
   33    38    40    43   0.65300  1.0 1.0
   33    38    40    43  -0.03850 -1.0 2.0
   33    38    40    43   0.33900  1.0 3.0
   33    38    42    45   0.06250  1.0 1.0
   33    38    42    45  -0.01100 -1.0 2.0
   33    38    42    45   0.28050  1.0 3.0
   33    52    56    57   0.15000  1.0 3.0
   33    52    56    58   0.15000  1.0 3.0
   33    52    56    63   0.56750  1.0 1.0
   33    52    56    63  -0.07550 -1.0 2.0
   33    52    56    63   0.20000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40  -0.11250  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    52    49   0.15000  1.0 3.0
   34    33    52    79   0.43200  1.0 3.0
   34    33    52    56   0.15000  1.0 3.0
   38    33    52    49   0.34400  1.0 1.0
   38    33    52    49   0.09450 -1.0 2.0
   38    33    52    49   0.11100  1.0 3.0
   38    33    52    79  -0.03700  1.0 1.0
   38    33    52    79   0.37200 -1.0 2.0
   38    33    52    79  -0.47300  1.0 3.0
   38    33    52    56   0.56750  1.0 1.0
   38    33    52    56  -0.07550 -1.0 2.0
   38    33    52    56   0.20000  1.0 3.0
   38    40    43    44   0.04550  1.0 1.0
   38    40    43    44   0.83000 -1.0 2.0
   38    40    43    44  -0.04000  1.0 3.0
   38    40   -43    49  -0.33500  1.0 1.0
   38    40   -43    49   1.06600 -1.0 2.0
   38    40   -43    49  -0.14000  1.0 3.0
   38    42    45    46   0.37050  1.0 3.0
   38    42    45    47   0.37050  1.0 3.0
   38    42    45    48   0.37050  1.0 3.0
   39    38    40    41   0.00000  1.0 1.0
   39    38    40    43   0.00000  1.0 1.0
   39    38    42    45   0.37050  1.0 3.0
   40    38    42    45  -1.11000  1.0 1.0
   40    38    42    45   0.50250 -1.0 2.0
   40    38    42    45   0.47450  1.0 3.0
   40    43    49    50   7.00000 -1.0 2.0
   40    43    49    52   7.00000 -1.0 2.0
   41    40    43    44   0.00000  1.0 1.0
   41    40    43    49   1.00000 -1.0 2.0
   43    49    50    51   0.00000  1.0 1.0
   43    49    50    53   0.09850  1.0 1.0
   43    49    50    53   0.15250 -1.0 2.0
   43    49    50    53  -0.50650  1.0 3.0
   43    49    50    59   0.90200  1.0 1.0
   43    49    50    59   0.57900 -1.0 2.0
   43    49    50    59  -0.62100  1.0 3.0
   43    49   -52    33   0.09850  1.0 1.0
   43    49   -52    33   0.15250 -1.0 2.0
   43    49   -52    33  -0.50650  1.0 3.0
   43    49    52    79   1.44450  1.0 1.0
   43    49    52    79   0.06600 -1.0 2.0
   43    49    52    79   0.29250  1.0 3.0
   43    49    52    56   0.09850  1.0 1.0
   43    49    52    56   0.15250 -1.0 2.0
   43    49    52    56  -0.50650  1.0 3.0
   44    43    49    50   7.00000 -1.0 2.0
   44    43    49    52   7.00000 -1.0 2.0
   49    50    53    54   0.15000  1.0 3.0
   49    50    53    55   0.15000  1.0 3.0
   49    50    53    60   0.34400  1.0 1.0
   49    50    53    60   0.09450 -1.0 2.0
   49    50    53    60   0.11100  1.0 3.0
   49    50    59    63  -0.60800  1.0 1.0
   49    50    59    63   1.10050 -1.0 2.0
   49    50    59    63   0.47000  1.0 3.0
   49    50    59    66  -0.60800  1.0 1.0
   49    50    59    66   1.10050 -1.0 2.0
   49    50    59    66   0.47000  1.0 3.0
   49    52    56    57   0.15000  1.0 3.0
   49    52    56    58   0.15000  1.0 3.0
   49    52   -56    63   0.34400  1.0 1.0
   49    52   -56    63   0.09450 -1.0 2.0
   49    52   -56    63   0.11100  1.0 3.0
   50    49    52    33   0.46850  1.0 1.0
   50    49    52    33   0.08550 -1.0 2.0
   50    49    52    33   0.09800  1.0 3.0
   50    49    52    79   0.09700  1.0 1.0
   50    49    52    79   0.15600 -1.0 2.0
   50    49    52    79  -0.50800  1.0 3.0
   50    49    52    56   0.46850  1.0 1.0
   50    49    52    56   0.08550 -1.0 2.0
   50    49    52    56   0.09800  1.0 3.0
   50    53    60    61   0.15000  1.0 3.0
   50    53    60    62   0.15000  1.0 3.0
   50    53    60    70  -0.03700  1.0 1.0
   50    53    60    70   0.37200 -1.0 2.0
   50    53    60    70  -0.47300  1.0 3.0
   50    59    66    67   0.28000  1.0 3.0
   50    59    66    68   0.28000  1.0 3.0
   50    59    66    69   0.28000  1.0 3.0
   51    50    53    54   0.15000  1.0 3.0
   51    50    53    55   0.15000  1.0 3.0
   51    50    53    60   0.15000  1.0 3.0
   51    50    59    63   0.28000  1.0 3.0
   51    50    59    66   0.28000  1.0 3.0
   53    50    59    63   0.23450  1.0 1.0
   53    50    59    63   0.02050 -1.0 2.0
   53    50    59    63   0.25250  1.0 3.0
   53    50    59    66   0.23450  1.0 1.0
   53    50    59    66   0.02050 -1.0 2.0
   53    50    59    66   0.25250  1.0 3.0
   53    60    70    71   0.04150 -1.0 2.0
   53    60    70    79   0.04150 -1.0 2.0
   54    53    60    61   0.15000  1.0 3.0
   54    53    60    62   0.15000  1.0 3.0
   54    53    60    70   0.43200  1.0 3.0
   55    53    60    61   0.15000  1.0 3.0
   55    53    60    62   0.15000  1.0 3.0
   55    53    60    70   0.43200  1.0 3.0
   60    70    71    72   3.62500 -1.0 2.0
   60    70    71    73   3.62500 -1.0 2.0
   60    70    79    77   3.62500 -1.0 2.0
   60    70    79    52   3.62500 -1.0 2.0
   61    60    70    71   0.00000  1.0 1.0
   61    60    70    79   0.00000  1.0 1.0
   62    60    70    71   0.00000  1.0 1.0
   62    60    70    79   0.00000  1.0 1.0
   70    71    73    74   3.62500 -1.0 2.0
   70    71    73    75   3.62500 -1.0 2.0
   70    79    52    33   0.04150 -1.0 2.0
   70    79    52    49   0.18050 -1.0 2.0
   70    79    52    56   0.04150 -1.0 2.0
   71    70    79    77   3.62500 -1.0 2.0
   71    70    79    52   3.62500 -1.0 2.0
   71    73   -74    77   3.62500 -1.0 2.0
   71    73    74    78   3.62500 -1.0 2.0
   71    73    75    76   0.84100 -1.0 2.0
   72    71    73    74   3.62500 -1.0 2.0
   72    71    73    75   3.62500 -1.0 2.0
   73    74    77    79   3.62500 -1.0 2.0
   73    74    77    80   3.62500 -1.0 2.0
   73    74    78    81   1.63200 -1.0 2.0
   74    73    75    76   0.84100 -1.0 2.0
   74    77   -79    70   3.62500 -1.0 2.0
   74    77    79    52   3.62500 -1.0 2.0
   74    77    80    85   1.63200 -1.0 2.0
   74    78    81    82   0.08050  1.0 3.0
   74    78    81    83   0.08050  1.0 3.0
   74    78    81    84   0.08050  1.0 3.0
   77    74    78    81   1.63200 -1.0 2.0
   77    79    52    33   0.04150 -1.0 2.0
   77    79    52    49   0.18050 -1.0 2.0
   77    79    52    56   0.04150 -1.0 2.0
   77    80    85    86   0.08050  1.0 3.0
   77    80    85    87   0.08050  1.0 3.0
   77    80    85    88   0.08050  1.0 3.0
   79    70    71    72   3.62500 -1.0 2.0
   79    70   -71    73   3.62500 -1.0 2.0
   79    77    80    85   1.63200 -1.0 2.0
   79    52    56    57   0.43200  1.0 3.0
   79    52    56    58   0.43200  1.0 3.0
   79    52    56    63  -0.03700  1.0 1.0
   79    52    56    63   0.37200 -1.0 2.0
   79    52    56    63  -0.47300  1.0 3.0
   52    33    38    39   0.15000  1.0 3.0
   52    33   -38    40  -0.95700  1.0 1.0
   52    33   -38    40  -0.18200 -1.0 2.0
   52    33   -38    40   0.29450  1.0 3.0
   52    33    38    42   0.62750  1.0 1.0
   52    33    38    42  -0.30950 -1.0 2.0
   52    33    38    42   0.27300  1.0 3.0
   52    49    50    51   0.34800  1.0 3.0
   52    49    50    53   0.46850  1.0 1.0
   52    49    50    53   0.08550 -1.0 2.0
   52    49    50    53   0.09800  1.0 3.0
   52    49    50    59   0.52100  1.0 1.0
   52    49    50    59  -0.20350 -1.0 2.0
   52    49    50    59   0.29750  1.0 3.0
   52    56    63    64   0.15000  1.0 3.0
   52    56    63    65   0.15000  1.0 3.0
   52    56   -63    59   1.53400  1.0 1.0
   52    56   -63    59  -0.09950 -1.0 2.0
   52    56   -63    59   0.05700  1.0 3.0
   56    63   -59    50   0.23450  1.0 1.0
   56    63   -59    50   0.02050 -1.0 2.0
   56    63   -59    50   0.25250  1.0 3.0
   56    63    59    66   0.58650  1.0 1.0
   56    63    59    66   0.12600 -1.0 2.0
   56    63    59    66   0.33350  1.0 3.0
   57    56    63    64   0.15000  1.0 3.0
   57    56    63    65   0.15000  1.0 3.0
   57    56    63    59   0.15000  1.0 3.0
   58    56    63    64   0.15000  1.0 3.0
   58    56    63    65   0.15000  1.0 3.0
   58    56    63    59   0.15000  1.0 3.0
   63    59    66    67   0.28000  1.0 3.0
   63    59    66    68   0.28000  1.0 3.0
   63    59    66    69   0.28000  1.0 3.0
   64    63    59    50   0.28000  1.0 3.0
   64    63    59    66   0.28000  1.0 3.0
   65    63    59    50   0.28000  1.0 3.0
   65    63    59    66   0.28000  1.0 3.0
   59    50    53    54   0.15000  1.0 3.0
   59    50    53    55   0.15000  1.0 3.0
   59    50    53    60   1.53400  1.0 1.0
   59    50    53    60  -0.09950 -1.0 2.0
   59    50    53    60   0.05700  1.0 3.0
   80    77    79    70   3.62500 -1.0 2.0
   80    77    79    52   3.62500 -1.0 2.0
   78    74    77    79   3.62500 -1.0 2.0
   78    74    77    80   3.62500 -1.0 2.0
   75    73    74    77   3.62500 -1.0 2.0
   75    73    74    78   3.62500 -1.0 2.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    43   0.65300  1.0 1.0
   42    38    40    43  -0.03850 -1.0 2.0
   42    38    40    43   0.33900  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   38    43    40    41  10.50000 -1.0 2.0
   40    44    43    49   1.10000 -1.0 2.0
   50    52    49    43   1.10000 -1.0 2.0
   71    79    70    60   4.00000 -1.0 2.0
   73    72    71    70   1.10000 -1.0 2.0
   74    75    73    71   4.00000 -1.0 2.0
   77    78    74    73   4.00000 -1.0 2.0
   79    80    77    74   4.00000 -1.0 2.0
   77    52    79    70   4.00000 -1.0 2.0
END
