* LIGAND DATABASE FILE (OPLS2005)
*
001      92    93    166    244     479
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02062    36.66460   131.04763
    3     1 S   H    _H1_     3     1.02151    79.02683   -85.23055
    4     1 S   H    _H2_     4     1.02023    99.35139    22.20443
    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     1.08491   110.56590    58.77998
   26    24 S   HC   HB22    34     1.08612   109.94660   179.13182
   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   _C16    36     1.84343    97.47479   161.86190
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CT   _C15    37     1.55169   113.12245   159.99585
   38    37 S   HC   _H37    38     1.10092   107.33282   171.01218
   39    33 S   CT   _C18    89     1.53585   107.63369   -76.78973
   40    39 S   HC   _H41    90     1.08652   109.36232    55.63195
   41    39 S   HC   _H42    91     1.08554   109.44526   -64.37313
   42    39 S   HC   _H43    92     1.08557   109.44967   175.57132
   43    37 S   CT   _C14    39     1.56102   113.06328   -69.71849
   44    43 S   HC   _H36    40     1.11535   109.21023    80.14768
   45    37 S   CO4  _C13    76     1.50825   111.96278    55.78143
   46    45 S   O    _O26    77     1.22400   124.01285   -93.58034
   47    43 S   CA   _C8_    41     1.53073   109.36940  -164.73332
   48    43 S   CM   _C10    54     1.52765   112.38053   -38.76385
   49    45 S   OS   _O29    78     1.36259   109.53000    86.44036
   50    47 S   CA   _C5_    42     1.39477   120.02595    62.59830
   51    50 S   HA   _H33    43     1.08626   120.43779     0.02798
   52    48 S   CM   _C11    55     1.35194   121.91797    10.47232
   53    48 S   CO4  _C12    62     1.47437   117.47293  -172.96204
   54    53 S   O    _O25    63     1.21621   123.27857   123.32735
   55    49 S   CT   _C24    79     1.43198   115.44529   179.95577
   56    55 S   HC   _H57    80     1.09499   107.39824   -29.98336
   57    50 S   CA   _C4_    44     1.39469   119.99642   180.00000
   58    57 S   HA   _H32    45     1.08542   120.00216  -180.00000
   59    33 S   NE   _N22    56     1.45801   108.76685    40.25402
   60    59 S   H    _H58    57     1.01555   117.73189   -78.79091
   61    52 S   CT   _C17    58     1.50737   124.58163  -176.54821
   62    61 S   HC   _H38    59     1.08469   109.17308    89.93153
   63    61 S   HC   _H39    60     1.08589   109.08995   -30.20758
   64    61 S   HC   _H40    61     1.08544   109.15381  -149.80503
   65    53 S   OS   _O28    64     1.35399   108.34037   -56.62408
   66    55 S   CT   _C19    81     1.52113   109.17131    88.66248
   67    66 S   HC   _H44    82     1.09403   111.29829    62.64229
   68    66 S   HC   _H45    83     1.09582   110.32862  -176.64025
   69    66 S   HC   _H46    84     1.09564   111.11982   -58.60663
   70    55 S   CT   _C20    85     1.52029   109.26220  -148.67957
   71    70 S   HC   _H47    86     1.09484   111.27534   -62.57588
   72    70 S   HC   _H48    87     1.09525   110.36097   176.67033
   73    70 S   HC   _H49    88     1.09534   111.07746    58.57557
   74    57 S   CA   _C6_    46     1.39481   119.99896     0.00000
   75    74 S   HA   _H34    47     1.08711   119.23742  -180.00000
   76    65 S   CT   _C22    65     1.43172   115.02931  -180.00000
   77    76 S   HC   _H53    66     1.09398   108.10814   -59.11662
   78    76 S   HC   _H54    67     1.09353   108.22071    59.71860
   79    74 S   CA   _C9_    48     1.39477   120.00466    -0.02798
   80    76 S   CT   _C23    68     1.51667   109.01686   179.96044
   81    80 S   HC   _H55    69     1.09410   111.17467   -60.02198
   82    80 S   HC   _H56    70     1.09441   110.46218   177.93683
   83    47 S   CA   _C7_    49     1.39481   119.96941  -117.41491
   84    83 S   HA   _H35    50     1.08822   119.72482    -0.02798
   85    79 S   NO2  _N23    51     1.41964   120.00261   179.94405
   86    85 S   ON   _O24    52     1.25523   119.03405   179.97202
   87    85 S   ON   _O27    53     1.25543   118.99557     0.00000
   88    80 S   OS   _O30    71     1.42237   109.04526    59.13186
   89    88 S   CT   _C21    72     1.42067   111.47978   178.99283
   90    89 S   HC   _H50    73     1.09324   109.54331   179.96044
   91    89 S   HC   _H51    74     1.09278   109.51972    59.19301
   92    89 S   HC   _H52    75     1.09241   109.01173   -60.42260
  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  12   5   4   3
  17   2   1   1  19   9   8   3   2   1  18   7   9   2  12  13
  10   8   4   9   8   2   9   8   6   3   5   1   3   2   1   1
   7   7   3   2   1   3   2   1   1   7   3   7   5   4   5   7
   3   2   4   1   2   1   1   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    59    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    52    59    60    45    39    40    41    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    47    48    52    59    60    61    45    46    49    39    40    41    42  
   35    36  
   36  
    0  
   38    43    44    47    50    83    48    52    59    60    53    45    46    49    55    39    40    41    42  
   43    44    47    48    59    45    46    49    39  
   40    41    42    43    45    52    59    60  
   41    42    59  
   42    59  
   59  
   44    47    50    51    57    79    83    84    48    52    59    61    53    54    65    45    46    49  
   47    50    83    48    52    53    45  
   46    49    55    56    66    70    47    48    59  
   49    55  
   50    51    57    58    74    79    83    84    85    48    52    53  
   52    59    60    61    62    63    64    53    54    65    76    50    83  
   55    56    66    67    68    69    70    71    72    73  
   51    57    58    74    75    79    83    84  
   57    58    74    83  
   59    60    61    62    63    64    53    54    65  
   54    65    76    77    78    80    59    61  
   65    76  
   56    66    67    68    69    70    71    72    73  
   66    67    68    69    70    71    72    73  
   58    74    75    79    83    85  
   74    75    79  
   60    61    62    63    64  
   61  
   62    63    64  
   63    64  
   64  
    0  
   76    77    78    80    81    82    88  
   67    68    69    70    71    72    73  
   68    69    70  
   69    70  
   70  
   71    72    73  
   72    73  
   73  
    0  
   75    79    83    84    85    86    87  
   79    83    85  
   77    78    80    81    82    88    89  
   78    80    81    82    88  
   80    81    82    88  
   83    84    85    86    87  
   81    82    88    89    90    91    92  
   82    88    89  
   88    89  
   84    85    86    87  
   85  
   86    87  
   87  
    0  
   89    90    91    92  
   90    91    92  
   91    92  
   92  
    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   0.402800   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   1.3810   1.2100   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   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   47   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   48   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   49   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   51   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   52   3.5500   0.0760   0.018000   2.0020   1.7750   0.023028004  -0.852763146
   53   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   55   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   58   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   59   3.2500   0.1700  -0.607000   1.8650   1.6500   0.051222218  -2.220205820
   60   0.5000   0.0300   0.353700   0.9960   0.8600   0.030040813  -0.651083722
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   66   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   76   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   78   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   79   3.5500   0.0700   0.090000   2.5000   1.7750   0.001000000  -0.843144165
   80   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   84   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   85   3.2500   0.1700   0.650000   1.8650   1.6500   0.020864068  -0.347800883
   86   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   87   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   88   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   89   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   90   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   91   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   92   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    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    59   382.000  1.448
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    43   268.000  1.529
   37    45   317.000  1.522
   43    44   340.000  1.090
   43    47   317.000  1.510
   43    48   317.000  1.510
   47    50   469.000  1.400
   47    83   469.000  1.400
   50    51   367.000  1.080
   50    57   469.000  1.400
   57    58   367.000  1.080
   57    74   469.000  1.400
   74    75   367.000  1.080
   74    79   469.000  1.400
   79    83   469.000  1.400
   79    85   400.000  1.460
   83    84   367.000  1.080
   85    86   550.000  1.225
   85    87   550.000  1.225
   48    52   549.000  1.340
   48    53   320.000  1.462
   52    59   425.000  1.378
   52    61   317.000  1.510
   59    60   434.000  1.010
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   53    54   570.000  1.229
   53    65   214.000  1.327
   65    76   320.000  1.410
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    88   320.000  1.410
   88    89   320.000  1.410
   89    90   340.000  1.090
   89    91   340.000  1.090
   89    92   340.000  1.090
   45    46   570.000  1.229
   45    49   214.000  1.327
   49    55   320.000  1.410
   55    56   340.000  1.090
   55    66   268.000  1.529
   55    70   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   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    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    59    80.00000  108.62000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    43    58.35000  112.70000
   33    37    45    63.00000  111.10000
   33    59    52    50.00000  121.00000
   33    59    60    35.00000  112.50000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   37    43    44    37.50000  110.70000
   37    43    47    70.00000  112.17500
   37    43    48    70.00000  112.02700
   37    45    46    80.00000  120.40000
   37    45    49    81.00000  111.40000
   43    37    38    37.50000  110.70000
   43    47    50    70.00000  120.00000
   43    47    83    70.00000  120.00000
   43    48    52    70.00000  124.00000
   43    48    53    65.00000  116.34900
   47    43    44    35.00000  109.50000
   47    50    51    35.00000  120.00000
   47    50    57    63.00000  120.00000
   47    83    79    63.00000  120.00000
   47    83    84    35.00000  120.00000
   50    57    58    35.00000  120.00000
   50    57    74    63.00000  120.00000
   57    50    51    35.00000  120.00000
   57    74    75    35.00000  120.00000
   57    74    79    63.00000  120.00000
   74    57    58    35.00000  120.00000
   74    79    83    63.00000  120.00000
   74    79    85    85.00000  120.00000
   79    74    75    35.00000  120.00000
   79    83    84    35.00000  120.00000
   79    85    86    80.00000  117.50000
   79    85    87    80.00000  117.50000
   83    47    50    63.00000  120.00000
   85    79    83    85.00000  120.00000
   87    85    86    80.00000  125.30000
   48    43    44    35.00000  109.50000
   48    43    47    70.00000  112.99600
   48    52    59    70.00000  124.03900
   48    52    61    70.00000  124.00000
   48    53    54    80.00000  123.72100
   48    53    65    90.00000  111.29400
   52    59    60    35.00000  114.50000
   52    61    62    35.00000  109.50000
   52    61    63    35.00000  109.50000
   52    61    64    35.00000  109.50000
   59    33    37    80.00000  111.61500
   61    52    59    75.00000  116.24600
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   53    48    52    65.00000  118.96000
   53    65    76    83.00000  116.90000
   65    53    54    83.00000  123.40000
   65    76    77    35.00000  109.50000
   65    76    78    35.00000  109.50000
   65    76    80    50.00000  109.50000
   76    80    81    37.50000  110.70000
   76    80    82    37.50000  110.70000
   76    80    88    50.00000  109.50000
   78    76    77    33.00000  107.80000
   80    76    77    37.50000  110.70000
   80    76    78    37.50000  110.70000
   80    88    89    60.00000  109.50000
   82    80    81    33.00000  107.80000
   88    80    81    35.00000  109.50000
   88    80    82    35.00000  109.50000
   88    89    90    35.00000  109.50000
   88    89    91    35.00000  109.50000
   88    89    92    35.00000  109.50000
   91    89    90    33.00000  107.80000
   92    89    90    33.00000  107.80000
   92    89    91    33.00000  107.80000
   45    37    38    35.00000  109.50000
   45    37    43    63.00000  111.10000
   45    49    55    83.00000  116.90000
   49    45    46    83.00000  123.40000
   49    55    56    35.00000  109.50000
   49    55    66    50.00000  109.50000
   49    55    70    50.00000  109.50000
   55    66    67    37.50000  110.70000
   55    66    68    37.50000  110.70000
   55    66    69    37.50000  110.70000
   55    70    71    37.50000  110.70000
   55    70    72    37.50000  110.70000
   55    70    73    37.50000  110.70000
   66    55    56    37.50000  110.70000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   70    55    56    37.50000  110.70000
   70    55    66    58.35000  112.70000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    33    59    80.00000  111.61500
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    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    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    59   0.01700  1.0 1.0
   24    29    33    59  -0.23550 -1.0 2.0
   24    29    33    59   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
   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    43   0.44750  1.0 1.0
   29    33    37    43  -0.17800 -1.0 2.0
   29    33    37    43   0.20200  1.0 3.0
   29    33    37    45   0.56750  1.0 1.0
   29    33    37    45  -0.07550 -1.0 2.0
   29    33    37    45   0.20000  1.0 3.0
   29    33    59    52  -0.12500  1.0 1.0
   29    33    59    52  -0.12500 -1.0 2.0
   29    33    59    52   0.25000  1.0 3.0
   29    33    59    60  -0.12500  1.0 1.0
   29    33    59    60  -0.12500 -1.0 2.0
   29    33    59    60   0.25000  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
   33    37    43    44   0.15000  1.0 3.0
   33    37    43    47  -0.03700  1.0 1.0
   33    37    43    47   0.37200 -1.0 2.0
   33    37    43    47  -0.47300  1.0 3.0
   33    37    43    48   0.34400  1.0 1.0
   33    37    43    48   0.09450 -1.0 2.0
   33    37    43    48   0.11100  1.0 3.0
   33    37    45    46   0.30150 -1.0 2.0
   33    37    45    49   0.36750  1.0 3.0
   37    33    59    52   0.25450  1.0 1.0
   37    33    59    52  -0.61700 -1.0 2.0
   37    33    59    52  -0.23550  1.0 3.0
   37    33    59    60   0.00000  1.0 1.0
   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    43    47    50   0.04150 -1.0 2.0
   37    43    47    83   0.04150 -1.0 2.0
   37    43   -48    52   0.09850  1.0 1.0
   37    43   -48    52   0.15250 -1.0 2.0
   37    43   -48    52  -0.50650  1.0 3.0
   37    43    48    53   0.09700  1.0 1.0
   37    43    48    53   0.15600 -1.0 2.0
   37    43    48    53  -0.50800  1.0 3.0
   37    45    49    55   1.63150  1.0 1.0
   37    45    49    55   2.92000 -1.0 2.0
   38    37    43    44   0.15000  1.0 3.0
   38    37    43    47   0.43200  1.0 3.0
   38    37    43    48   0.15000  1.0 3.0
   38    37    45    46   0.00000  1.0 1.0
   38    37    45    49   0.00000  1.0 1.0
   43    37    45    46   0.30150 -1.0 2.0
   43    37    45    49   0.36750  1.0 3.0
   43    47    50    51   3.62500 -1.0 2.0
   43    47    50    57   3.62500 -1.0 2.0
   43    47    83    79   3.62500 -1.0 2.0
   43    47    83    84   3.62500 -1.0 2.0
   43    48    52    59   7.00000 -1.0 2.0
   43    48    52    61   7.00000 -1.0 2.0
   43    48    53    54  -0.64400  1.0 1.0
   43    48    53    54   0.26850 -1.0 2.0
   43    48    53    65  -0.15000  1.0 1.0
   43    48    53    65   0.89550 -1.0 2.0
   43    48    53    65  -0.06900  1.0 3.0
   44    43    47    50   0.00000  1.0 1.0
   44    43    47    83   0.00000  1.0 1.0
   44    43    48    52   0.00000  1.0 1.0
   44    43    48    53   0.15000  1.0 3.0
   47    43    48    52   1.44450  1.0 1.0
   47    43    48    52   0.06600 -1.0 2.0
   47    43    48    52   0.29250  1.0 3.0
   47    43    48    53   0.09700  1.0 1.0
   47    43    48    53   0.15600 -1.0 2.0
   47    43    48    53  -0.50800  1.0 3.0
   47    50    57    58   3.62500 -1.0 2.0
   47    50    57    74   3.62500 -1.0 2.0
   50    47    83    79   3.62500 -1.0 2.0
   50    47    83    84   3.62500 -1.0 2.0
   50    57    74    75   3.62500 -1.0 2.0
   50    57   -74    79   3.62500 -1.0 2.0
   51    50    57    58   3.62500 -1.0 2.0
   51    50    57    74   3.62500 -1.0 2.0
   57    74    79    83   3.62500 -1.0 2.0
   57    74    79    85   3.62500 -1.0 2.0
   58    57    74    75   3.62500 -1.0 2.0
   58    57    74    79   3.62500 -1.0 2.0
   74    79   -83    47   3.62500 -1.0 2.0
   74    79    83    84   3.62500 -1.0 2.0
   74    79    85    86   0.69950 -1.0 2.0
   74    79    85    87   0.69950 -1.0 2.0
   75    74    79    83   3.62500 -1.0 2.0
   75    74    79    85   3.62500 -1.0 2.0
   83    47    50    51   3.62500 -1.0 2.0
   83    47   -50    57   3.62500 -1.0 2.0
   83    79    85    86   0.69950 -1.0 2.0
   83    79    85    87   0.69950 -1.0 2.0
   85    79    83    47   3.62500 -1.0 2.0
   85    79    83    84   3.62500 -1.0 2.0
   48    43    47    50   0.18050 -1.0 2.0
   48    43    47    83   0.18050 -1.0 2.0
   48    52   -59    33  -0.54700  1.0 1.0
   48    52   -59    33   1.23000 -1.0 2.0
   48    52    59    60   1.00000 -1.0 2.0
   48    52    61    62   0.00000  1.0 1.0
   48    52    61    63   0.00000  1.0 1.0
   48    52    61    64   0.00000  1.0 1.0
   48    53    65    76   2.00000 -1.0 2.0
   52    48    53    54   1.00000 -1.0 2.0
   52    48    53    65  -0.56150  1.0 1.0
   52    48    53    65   2.19150 -1.0 2.0
   59    33    37    38   0.22950  1.0 3.0
   59    33   -37    43   1.26750  1.0 1.0
   59    33   -37    43  -0.00950 -1.0 2.0
   59    33   -37    43   0.30600  1.0 3.0
   59    33    37    45  -2.10200  1.0 1.0
   59    33    37    45  -0.31600 -1.0 2.0
   59    33    37    45   0.13050  1.0 3.0
   59    33    39    40   0.22950  1.0 3.0
   59    33    39    41   0.22950  1.0 3.0
   59    33    39    42   0.22950  1.0 3.0
   59    52    61    62  -0.18050  1.0 3.0
   59    52    61    63  -0.18050  1.0 3.0
   59    52    61    64  -0.18050  1.0 3.0
   61    52    59    33   1.00000 -1.0 2.0
   61    52    59    60   2.40850 -1.0 2.0
   53    48    52    59   7.00000 -1.0 2.0
   53    48    52    61   7.00000 -1.0 2.0
   53    65    76    77   0.08050  1.0 3.0
   53    65    76    78   0.08050  1.0 3.0
   53    65    76    80  -0.25900  1.0 1.0
   53    65    76    80  -0.47000 -1.0 2.0
   53    65    76    80   0.11750  1.0 3.0
   54    53    65    76   3.00000 -1.0 2.0
   65    76    80    81   0.23400  1.0 3.0
   65    76    80    82   0.23400  1.0 3.0
   65    76    80    88   1.11900  1.0 1.0
   65    76    80    88  -1.16350 -1.0 2.0
   65    76    80    88  -0.34150  1.0 3.0
   76    80    88    89   0.06250  1.0 1.0
   76    80    88    89  -0.01100 -1.0 2.0
   76    80    88    89   0.28050  1.0 3.0
   77    76    80    81   0.15000  1.0 3.0
   77    76    80    82   0.15000  1.0 3.0
   77    76    80    88   0.23400  1.0 3.0
   78    76    80    81   0.15000  1.0 3.0
   78    76    80    82   0.15000  1.0 3.0
   78    76    80    88   0.23400  1.0 3.0
   80    88    89    90   0.37050  1.0 3.0
   80    88    89    91   0.37050  1.0 3.0
   80    88    89    92   0.37050  1.0 3.0
   81    80    88    89   0.37050  1.0 3.0
   82    80    88    89   0.37050  1.0 3.0
   45    37    43    44  -0.11250  1.0 3.0
   45    37    43    47   0.56750  1.0 1.0
   45    37    43    47  -0.07550 -1.0 2.0
   45    37    43    47   0.20000  1.0 3.0
   45    37    43    48  -0.98800  1.0 1.0
   45    37    43    48   0.48800 -1.0 2.0
   45    37    43    48   0.76800  1.0 3.0
   45    49    55    56   0.08050  1.0 3.0
   45    49    55    66  -0.25900  1.0 1.0
   45    49    55    66  -0.47000 -1.0 2.0
   45    49    55    66   0.11750  1.0 3.0
   45    49    55    70  -0.25900  1.0 1.0
   45    49    55    70  -0.47000 -1.0 2.0
   45    49    55    70   0.11750  1.0 3.0
   46    45    49    55   3.00000 -1.0 2.0
   49    55    66    67   0.23400  1.0 3.0
   49    55    66    68   0.23400  1.0 3.0
   49    55    66    69   0.23400  1.0 3.0
   49    55    70    71   0.23400  1.0 3.0
   49    55    70    72   0.23400  1.0 3.0
   49    55    70    73   0.23400  1.0 3.0
   56    55    66    67   0.15000  1.0 3.0
   56    55    66    68   0.15000  1.0 3.0
   56    55    66    69   0.15000  1.0 3.0
   56    55    70    71   0.15000  1.0 3.0
   56    55    70    72   0.15000  1.0 3.0
   56    55    70    73   0.15000  1.0 3.0
   66    55    70    71   0.15000  1.0 3.0
   66    55    70    72   0.15000  1.0 3.0
   66    55    70    73   0.15000  1.0 3.0
   70    55    66    67   0.15000  1.0 3.0
   70    55    66    68   0.15000  1.0 3.0
   70    55    66    69   0.15000  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    43   0.56750  1.0 1.0
   39    33    37    43  -0.07550 -1.0 2.0
   39    33    37    43   0.20000  1.0 3.0
   39    33    37    45  -0.95700  1.0 1.0
   39    33    37    45  -0.18200 -1.0 2.0
   39    33    37    45   0.29450  1.0 3.0
   39    33    59    52   0.25450  1.0 1.0
   39    33    59    52  -0.61700 -1.0 2.0
   39    33    59    52  -0.23550  1.0 3.0
   39    33    59    60   0.00000  1.0 1.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   50    83    47    43   4.00000 -1.0 2.0
   57    51    50    47   1.10000 -1.0 2.0
   74    58    57    50   1.10000 -1.0 2.0
   79    75    74    57   1.10000 -1.0 2.0
   83    85    79    74   4.00000 -1.0 2.0
   79    84    83    47   1.10000 -1.0 2.0
   87    79    85    86  10.50000 -1.0 2.0
   43    53    48    52   1.10000 -1.0 2.0
   61    59    52    48   1.10000 -1.0 2.0
   60    52    59    33   1.00000 -1.0 2.0
   48    65    53    54  10.50000 -1.0 2.0
   37    49    45    46  10.50000 -1.0 2.0
END
