* LIGAND DATABASE FILE (OPLS2005)
*
001      91    94    166    259     482
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02041    80.49384    54.42371
    3     1 S   H    _H1_     3     1.02140    35.81553  -163.81035
    4     1 S   H    _H2_     4     1.02129    98.34478   -53.33308
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    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     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08610   110.54789    58.78698
   26    24 S   HC   HB22    34     1.08612   109.94660   179.10082
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CM   _C6_    36     1.75485    98.87345   161.84119
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   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   CM   _C5_    37     1.35305   120.50718   -89.96823
   38    37 S   CM   _C25    38     1.45853   121.24803  -178.71154
   39    38 S   Br   Br3_    39     1.87342   119.37422  -165.48213
   40    37 S   OS   _O33    87     1.38324   121.70842     1.43436
   41    38 S   CM   _C24    40     1.34477   120.25944    16.15360
   42    41 S   HC   _H22    41     1.08738   120.22519   177.08671
   43    40 S   CT   _C4_    88     1.40573   112.59566   -90.15550
   44    43 S   HC   _H6_    89     1.09271   109.55422  -180.00000
   45    43 S   HC   _H7_    90     1.09320   109.56710    59.22248
   46    43 S   HC   _H8_    91     1.09332   109.01465   -60.42664
   47    41 S   CT   _C8_    42     1.51915   122.00954    -1.24364
   48    47 S   CT   _C9_    43     1.53394   112.86890  -156.42619
   49    48 S   HC   _H9_    44     1.09534   113.36666   156.34311
   50    48 S   HC   _H10    45     1.09307   114.19521    29.03633
   51    33 S   CT   _C7_    84     1.53888   117.73770    92.15362
   52    51 S   OM   _O40    85     1.32679   106.11495   -88.26596
   53    51 S   HC   _H3_    86     1.10150   105.82425    39.73231
   54    48 S   CD   _C10    46     1.47462    98.41081   -90.32749
   55    54 S   NI   _N4_    47     1.28647   116.86340   -16.38267
   56    54 S   C    _C11    49     1.47673   121.05617   165.66717
   57    56 S   O    _O35    50     1.22503   120.51864    59.87989
   58    47 S   OS   _O34    48     1.46011   106.09869    91.48621
   59    56 S   N    _N5_    51     1.37971   112.52720  -120.02854
   60    59 S   H    _H11    52     1.01520   118.62774    -0.11014
   61    59 S   CT   _C12    53     1.44536   122.67042   179.85329
   62    61 S   HC   _H12    54     1.09617   108.54284    31.31619
   63    61 S   HC   _H13    55     1.09555   108.38248   148.40922
   64    61 S   CT   _C13    56     1.53088   109.79125   -89.95959
   65    64 S   HC   _H4_    57     1.09667   110.27937   177.60069
   66    64 S   CA   _C14    58     1.51141   111.74325   -60.10535
   67    64 S   OH   _O39    82     1.42803   109.80704    60.21832
   68    67 S   HO   _H21    83     0.96937   106.37436   177.63504
   69    66 S   CA   _C15    59     1.39514   120.01100   -92.59469
   70    69 S   HA   _H14    60     1.08718   119.40841    -0.07402
   71    69 S   CA   _C16    61     1.39516   120.01157  -179.96044
   72    71 S   Br   Br2_    62     1.89571   118.63358   180.00000
   73    71 S   CA   _C17    63     1.39454   120.00222    -0.04846
   74    73 S   CA   _C18    64     1.39544   120.00425    -0.02798
   75    74 S   Br   Br1_    65     1.89562   121.32602   179.97202
   76    73 S   OS   _O36    68     1.36526   120.00276  -179.89165
   77    66 S   CA   _C19    66     1.39570   120.03360    87.38298
   78    77 S   HA   _H15    67     1.08760   119.43828    -0.06853
   79    76 S   CT   _C20    69     1.42482   116.92221    90.00922
   80    79 S   HC   _H16    70     1.09415   108.74937   -60.03772
   81    79 S   HC   _H17    71     1.09402   108.84198    58.78867
   82    79 S   CT   _C21    72     1.52252   108.99466   179.37568
   83    82 S   HC   _H5_    73     1.09388   109.69830   -55.61788
   84    82 S   CT   _C22    74     1.51541   113.10558   179.48376
   85    84 S   HC   _H18    75     1.09273   114.65944    21.73927
   86    84 S   HC   _H19    76     1.09454   111.43619   146.63084
   87    84 S   N    _N6_    77     1.42590   102.60655   -98.62796
   88    87 S   H    _H20    78     1.01448   124.53304   164.73519
   89    87 S   CO4  _C23    79     1.37726   110.96384   -15.29315
   90    89 S   O    _O37    80     1.22276   126.89152  -174.51159
   91    82 S   OS   _O38    81     1.44172   108.76786    63.72105
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   7   3   2   7   4   8   5   4   3
  12   2   1   1  13   9   4   6  11   4   3   2   1   1  10  11
   6   5   5   2   1   7   4   8   3   1   8   4   9   5   4  10
   5  11   3   1   8   4   7   3   9   5   3   8   1   1  10   5
   4   9   6   7   5   4   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    51    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47    51    52    53    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    41    47    48    58    51    52    53    40    43  
   35    36  
   36  
    0  
   38    39    41    42    47    51    52    53    40    43    44    45    46  
   39    41    42    47    48    58    51    40    43  
   41    42    47    40  
   43    44    45    46    41    51  
   42    47    48    49    50    54    55    58    51    52    53  
   47    48    58    51  
   44    45    46  
   45    46  
   46  
    0  
   48    49    50    54    55    58    56    51    52    53  
   49    50    54    55    58    56    57    59    51    52    53  
   50    54    55    58    56    51  
   54    55    58    56    51  
   52    53    54    55    58  
   53    58  
   58  
   55    58    56    57    59    60    61  
   58    56    57    59  
   57    59    60    61    62    63    64    58  
   59    60    61  
    0  
   60    61    62    63    64    65    66    67  
   61    62    63    64  
   62    63    64    65    66    69    77    67    68  
   63    64    65    66    67  
   64    65    66    67  
   65    66    69    70    71    74    77    78    67    68  
   66    69    77    67    68  
   69    70    71    72    73    74    75    77    78    67    68  
   68    69    77  
    0  
   70    71    72    73    74    77    78    76  
   71    72    73    77  
   72    73    74    75    77    76    79  
   73    74    76  
   74    75    77    78    76    79    80    81    82  
   75    77    78    76    79  
   77    78    76  
   79    80    81    82    83    84    91    77  
   78  
    0  
   80    81    82    83    84    85    86    87    89    91  
   81    82    83    84    91  
   82    83    84    91  
   83    84    85    86    87    88    89    90    91  
   84    85    86    87    89    91  
   85    86    87    88    89    90    91  
   86    87    88    89    91  
   87    88    89    91  
   88    89    90    91  
   89    90    91  
   90    91  
   91  
    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  -0.175000   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   3.5500   0.0760   0.007500   2.0020   1.7750   0.023028004  -0.852763146
   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   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5500   0.0760   0.179500   2.0020   1.7750   0.023028004  -0.852763146
   39   3.4700   0.4700  -0.179500   2.8000   2.5000   0.001000000  -0.686339560
   40   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   41   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   42   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660   0.222500   1.9750   1.7500   0.005000000  -0.741685710
   48   3.5000   0.0660  -0.083900   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   52   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   53   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.7500   0.1050   0.353600   2.0020   1.7750   0.023028004  -0.852763146
   55   3.2800   0.1700  -0.289700   1.8540   1.6400   0.005000000   0.000000000
   56   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   58   2.9000   0.1400  -0.322500   1.5900   1.4000   0.020110767  -0.896042159
   59   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   60   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   61   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5000   0.0660   0.320000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   67   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   68   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   69   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   70   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   71   3.5500   0.0700   0.200000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.4700   0.4700  -0.200000   2.8000   2.5000   0.001000000  -0.686339560
   73   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   74   3.5500   0.0700   0.200000   2.5000   1.7750   0.001000000  -0.843144165
   75   3.4700   0.4700  -0.200000   2.8000   2.5000   0.001000000  -0.686339560
   76   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   78   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   79   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   84   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   87   3.2500   0.1700  -0.438900   1.8100   1.6000   0.054801302  -1.445846770
   88   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   89   3.7500   0.1050   0.515900   1.9250   1.7000   0.001000000  -0.126889456
   90   2.9600   0.2100  -0.497000   1.5250   1.4250   0.001000000  -1.480495490
   91   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
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   240.000  1.763
   33    37   549.000  1.340
   33    51   317.000  1.510
   37    38   380.000  1.444
   37    40   440.000  1.360
   38    39   165.000  1.979
   38    41   549.000  1.340
   41    42   340.000  1.080
   41    47   317.000  1.510
   47    48   268.000  1.529
   47    58   320.000  1.410
   47    51   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    54   270.000  1.508
   54    55   500.000  1.261
   54    56   270.000  1.486
   55    58   320.000  1.394
   56    57   570.000  1.229
   56    59   490.000  1.335
   59    60   434.000  1.010
   59    61   337.000  1.449
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   268.000  1.529
   64    65   340.000  1.090
   64    66   317.000  1.510
   64    67   320.000  1.410
   66    69   469.000  1.400
   66    77   469.000  1.400
   69    70   367.000  1.080
   69    71   469.000  1.400
   71    72   300.000  1.903
   71    73   469.000  1.400
   73    74   469.000  1.400
   73    76   450.000  1.364
   74    75   300.000  1.903
   74    77   469.000  1.400
   77    78   367.000  1.080
   76    79   320.000  1.410
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   268.000  1.529
   82    83   340.000  1.090
   82    84   268.000  1.529
   82    91   320.000  1.410
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   337.000  1.449
   87    88   434.000  1.010
   87    89   435.000  1.380
   89    90   570.000  1.229
   89    91   214.000  1.327
   67    68   553.000  0.945
   51    52   570.000  1.307
   51    53   340.000  1.090
   40    43   320.000  1.410
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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    85.00000  102.41200
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    65.00000  122.11800
   29    33    51    65.00000  117.37300
   33    37    38    70.00000  123.01800
   33    37    40    80.00000  120.01400
   33    51    47    70.00000  112.02700
   33    51    52    85.00000  110.90400
   33    51    53    35.00000  109.50000
   37    38    39    65.00000  115.01300
   37    38    41    70.00000  123.01800
   37    40    43    90.00000  111.18400
   38    41    42    35.00000  120.00000
   38    41    47    70.00000  124.00000
   41    38    39    65.00000  115.01300
   41    47    48    70.00000  112.02700
   41    47    58    85.00000  110.90400
   41    47    51    70.00000  112.02700
   47    41    42    35.00000  117.00000
   47    48    49    37.50000  110.70000
   47    48    50    37.50000  110.70000
   47    48    54    70.00000  111.76100
   47    58    55   110.00000  106.71400
   47    51    52    50.00000  109.50000
   47    51    53    37.50000  110.70000
   48    54    55    65.00000  122.10100
   48    54    56    60.00000  116.68000
   50    48    49    33.00000  107.80000
   54    48    49    45.00000  109.49600
   54    48    50    45.00000  109.49600
   54    55    58   100.00000  109.52600
   54    56    57    80.00000  120.45000
   54    56    59    75.00000  109.57000
   58    47    48    50.00000  109.50000
   56    54    55    65.00000  123.79500
   56    59    60    35.00000  119.80000
   56    59    61    50.00000  121.90000
   59    56    57    80.00000  122.90000
   59    61    62    35.00000  109.50000
   59    61    63    35.00000  109.50000
   59    61    64    70.00000  110.72300
   61    59    60    38.00000  118.40000
   61    64    65    37.50000  110.70000
   61    64    66    70.00000  112.17500
   61    64    67    50.00000  109.50000
   63    61    62    33.00000  107.80000
   64    61    62    37.50000  110.70000
   64    61    63    37.50000  110.70000
   64    66    69    70.00000  120.00000
   64    66    77    70.00000  120.00000
   64    67    68    55.00000  108.50000
   66    64    65    35.00000  109.50000
   66    69    70    35.00000  120.00000
   66    69    71    63.00000  120.00000
   66    77    74    63.00000  120.00000
   66    77    78    35.00000  120.00000
   69    71    72    75.00000  120.00000
   69    71    73    63.00000  120.00000
   71    69    70    35.00000  120.00000
   71    73    74    63.00000  120.00000
   71    73    76    70.00000  120.00000
   73    71    72    75.00000  120.00000
   73    74    75    75.00000  120.00000
   73    74    77    63.00000  120.00000
   73    76    79    75.00000  111.00000
   74    77    78    35.00000  120.00000
   77    66    69    63.00000  120.00000
   77    74    75    75.00000  120.00000
   76    73    74    70.00000  120.00000
   76    79    80    35.00000  109.50000
   76    79    81    35.00000  109.50000
   76    79    82    50.00000  109.50000
   79    82    83    37.50000  110.70000
   79    82    84    58.35000  112.70000
   79    82    91    50.00000  109.50000
   81    79    80    33.00000  107.80000
   82    79    80    37.50000  110.70000
   82    79    81    37.50000  110.70000
   82    84    85    37.50000  110.70000
   82    84    86    37.50000  110.70000
   82    84    87    70.00000  110.72300
   82    91    89    83.00000  116.90000
   84    82    83    37.50000  110.70000
   84    87    88    38.00000  118.40000
   84    87    89    70.00000  120.44000
   86    84    85    33.00000  107.80000
   87    84    85    35.00000  109.50000
   87    84    86    35.00000  109.50000
   87    89    90    85.00000  125.96000
   87    89    91   110.00000  108.75700
   89    87    88    50.00000  116.34900
   91    82    83    35.00000  109.50000
   91    82    84    50.00000  109.50000
   91    89    90    83.00000  123.40000
   67    64    65    35.00000  109.50000
   67    64    66    90.00000  112.51600
   51    33    37    70.00000  124.00000
   51    47    48    58.35000  112.70000
   51    47    58    50.00000  109.50000
   53    51    52    45.00000  125.66300
   40    37    38    80.00000  120.01400
   40    43    44    35.00000  109.50000
   40    43    45    35.00000  109.50000
   40    43    46    35.00000  109.50000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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   0.00000  1.0 1.0
   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   1.00000 -1.0 2.0
   24    29    33    51   1.00000 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   7.00000 -1.0 2.0
   29    33    37    40   7.00000 -1.0 2.0
   29    33    51    47   0.09700  1.0 1.0
   29    33    51    47   0.15600 -1.0 2.0
   29    33    51    47  -0.50800  1.0 3.0
   29    33    51    52   0.09700  1.0 1.0
   29    33    51    52   0.15600 -1.0 2.0
   29    33    51    52  -0.50800  1.0 3.0
   29    33    51    53   0.00000  1.0 1.0
   33    37    38    39  -0.18600  1.0 3.0
   33    37    38    41   0.28850  1.0 1.0
   33    37    38    41   2.61350 -1.0 2.0
   33    37    38    41   0.78400  1.0 3.0
   33    37    40    43  -2.26850  1.0 1.0
   33    37    40    43   3.39050 -1.0 2.0
   37    33    51    47   0.09850  1.0 1.0
   37    33    51    47   0.15250 -1.0 2.0
   37    33    51    47  -0.50650  1.0 3.0
   37    33    51    52   0.39000  1.0 1.0
   37    33    51    52  -0.05800 -1.0 2.0
   37    33    51    52  -0.55150  1.0 3.0
   37    33    51    53   0.00000  1.0 1.0
   37    38    41    42   7.00000 -1.0 2.0
   37    38   -41    47   7.00000 -1.0 2.0
   37    40    43    44   0.08050  1.0 3.0
   37    40    43    45   0.08050  1.0 3.0
   37    40    43    46   0.08050  1.0 3.0
   38    37    40    43  -2.26850  1.0 1.0
   38    37    40    43   3.39050 -1.0 2.0
   38    41    47    48   0.09850  1.0 1.0
   38    41    47    48   0.15250 -1.0 2.0
   38    41    47    48  -0.50650  1.0 3.0
   38    41    47    58   0.39000  1.0 1.0
   38    41    47    58  -0.05800 -1.0 2.0
   38    41    47    58  -0.55150  1.0 3.0
   38    41    47    51   0.09850  1.0 1.0
   38    41    47    51   0.15250 -1.0 2.0
   38    41    47    51  -0.50650  1.0 3.0
   39    38    41    42   7.00000 -1.0 2.0
   39    38    41    47   7.00000 -1.0 2.0
   41    47    48    49   0.15000  1.0 3.0
   41    47    48    50   0.15000  1.0 3.0
   41    47    48    54   0.31000  1.0 1.0
   41    47    48    54   0.14700 -1.0 2.0
   41    47    48    54   0.07550  1.0 3.0
   41    47    58    55   0.37500  1.0 3.0
   41    47   -51    33   0.31000  1.0 1.0
   41    47   -51    33   0.14700 -1.0 2.0
   41    47   -51    33   0.07550  1.0 3.0
   41    47    51    52   0.61850  1.0 1.0
   41    47    51    52  -0.22750 -1.0 2.0
   41    47    51    52   0.15300  1.0 3.0
   41    47    51    53   0.15000  1.0 3.0
   42    41    47    48   0.00000  1.0 1.0
   42    41    47    58   0.00000  1.0 1.0
   42    41    47    51   0.00000  1.0 1.0
   47    48   -54    55   0.00000  1.0 1.0
   47    48    54    56   0.00000  1.0 1.0
   48    47   -58    55   0.37500  1.0 3.0
   48    47    51    33   0.34400  1.0 1.0
   48    47    51    33   0.09450 -1.0 2.0
   48    47    51    33   0.11100  1.0 3.0
   48    47    51    52   0.62750  1.0 1.0
   48    47    51    52  -0.30950 -1.0 2.0
   48    47    51    52   0.27300  1.0 3.0
   48    47    51    53   0.15000  1.0 3.0
   48    54   -55    58   6.00000 -1.0 2.0
   48    54    56    57   1.00000 -1.0 2.0
   48    54    56    59   1.50000 -1.0 2.0
   49    48    54    55   0.00000  1.0 1.0
   49    48    54    56   0.00000  1.0 1.0
   50    48    54    55   0.00000  1.0 1.0
   50    48    54    56   0.00000  1.0 1.0
   54    55   -58    47   1.50000 -1.0 2.0
   54    56    59    60   2.56700 -1.0 2.0
   54    56    59    61   1.49850  1.0 1.0
   54    56    59    61   1.53950 -1.0 2.0
   55    54    56    57   1.00000 -1.0 2.0
   55    54    56    59   1.50000 -1.0 2.0
   58    47    48    49   0.23400  1.0 3.0
   58    47    48    50   0.23400  1.0 3.0
   58    47   -48    54   0.61850  1.0 1.0
   58    47   -48    54  -0.22750 -1.0 2.0
   58    47   -48    54   0.15300  1.0 3.0
   58    47    51    33   0.61850  1.0 1.0
   58    47    51    33  -0.22750 -1.0 2.0
   58    47    51    33   0.15300  1.0 3.0
   58    47    51    52   1.11900  1.0 1.0
   58    47    51    52  -1.16350 -1.0 2.0
   58    47    51    52  -0.34150  1.0 3.0
   58    47    51    53   0.23400  1.0 3.0
   56    54    55    58   6.00000 -1.0 2.0
   56    59    61    62   0.00000  1.0 1.0
   56    59    61    63   0.00000  1.0 1.0
   56    59    61    64  -0.43950  1.0 1.0
   56    59    61    64  -0.08100 -1.0 2.0
   56    59    61    64   0.03350  1.0 3.0
   57    56    59    60   2.45000 -1.0 2.0
   57    56    59    61   3.04450 -1.0 2.0
   59    61    64    65   0.15000  1.0 3.0
   59    61    64    66   0.08550  1.0 1.0
   59    61    64    66   1.07500 -1.0 2.0
   59    61    64    66  -0.10950  1.0 3.0
   59    61    64    67   2.76900  1.0 1.0
   59    61    64    67  -0.24350 -1.0 2.0
   59    61    64    67  -0.78250  1.0 3.0
   60    59    61    62   0.00000  1.0 1.0
   60    59    61    63   0.00000  1.0 1.0
   60    59    61    64   0.00000  1.0 1.0
   61    64    66    69   0.04150 -1.0 2.0
   61    64    66    77   0.04150 -1.0 2.0
   61    64    67    68  -0.11600  1.0 1.0
   61    64    67    68  -0.09450 -1.0 2.0
   61    64    67    68   0.21250  1.0 3.0
   62    61    64    65   0.15000  1.0 3.0
   62    61    64    66   0.43200  1.0 3.0
   62    61    64    67   0.23400  1.0 3.0
   63    61    64    65   0.15000  1.0 3.0
   63    61    64    66   0.43200  1.0 3.0
   63    61    64    67   0.23400  1.0 3.0
   64    66    69    70   3.62500 -1.0 2.0
   64    66    69    71   3.62500 -1.0 2.0
   64    66    77    74   3.62500 -1.0 2.0
   64    66    77    78   3.62500 -1.0 2.0
   65    64    66    69   0.00000  1.0 1.0
   65    64    66    77   0.00000  1.0 1.0
   65    64    67    68   0.19450  1.0 3.0
   66    64    67    68   0.31900  1.0 1.0
   66    64    67    68  -0.11800 -1.0 2.0
   66    64    67    68   0.38750  1.0 3.0
   66    69    71    72   3.62500 -1.0 2.0
   66    69    71    73   3.62500 -1.0 2.0
   69    66    77    74   3.62500 -1.0 2.0
   69    66    77    78   3.62500 -1.0 2.0
   69    71   -73    74   3.62500 -1.0 2.0
   69    71    73    76   3.62500 -1.0 2.0
   70    69    71    72   3.62500 -1.0 2.0
   70    69    71    73   3.62500 -1.0 2.0
   71    73    74    75   3.62500 -1.0 2.0
   71    73    74    77   3.62500 -1.0 2.0
   71    73    76    79   1.63200 -1.0 2.0
   72    71    73    74   3.62500 -1.0 2.0
   72    71    73    76   3.62500 -1.0 2.0
   73    74   -77    66   3.62500 -1.0 2.0
   73    74    77    78   3.62500 -1.0 2.0
   73    76    79    80   0.08050  1.0 3.0
   73    76    79    81   0.08050  1.0 3.0
   73    76    79    82  -0.32850  1.0 1.0
   73    76    79    82  -0.35800 -1.0 2.0
   73    76    79    82   0.33950  1.0 3.0
   74    73    76    79   1.63200 -1.0 2.0
   75    74    77    66   3.62500 -1.0 2.0
   75    74    77    78   3.62500 -1.0 2.0
   77    66    69    70   3.62500 -1.0 2.0
   77    66   -69    71   3.62500 -1.0 2.0
   76    73    74    75   3.62500 -1.0 2.0
   76    73    74    77   3.62500 -1.0 2.0
   76    79    82    83   0.23400  1.0 3.0
   76    79    82    84   0.62750  1.0 1.0
   76    79    82    84  -0.30950 -1.0 2.0
   76    79    82    84   0.27300  1.0 3.0
   76    79    82    91   1.11900  1.0 1.0
   76    79    82    91  -1.16350 -1.0 2.0
   76    79    82    91  -0.34150  1.0 3.0
   79    82    84    85   0.15000  1.0 3.0
   79    82    84    86   0.15000  1.0 3.0
   79    82    84    87   0.43900  1.0 1.0
   79    82    84    87   0.49100 -1.0 2.0
   79    82    84    87   0.28400  1.0 3.0
   79    82    91    89  -0.25900  1.0 1.0
   79    82    91    89  -0.47000 -1.0 2.0
   79    82    91    89   0.11750  1.0 3.0
   80    79    82    83   0.15000  1.0 3.0
   80    79    82    84   0.15000  1.0 3.0
   80    79    82    91   0.23400  1.0 3.0
   81    79    82    83   0.15000  1.0 3.0
   81    79    82    84   0.15000  1.0 3.0
   81    79    82    91   0.23400  1.0 3.0
   82    84    87    88   0.00000  1.0 1.0
   82    84   -87    89  -0.43950  1.0 1.0
   82    84   -87    89  -0.08100 -1.0 2.0
   82    84   -87    89   0.03350  1.0 3.0
   83    82    84    85   0.15000  1.0 3.0
   83    82    84    86   0.15000  1.0 3.0
   83    82    84    87   0.15000  1.0 3.0
   83    82    91    89   0.08050  1.0 3.0
   84    82   -91    89  -0.25900  1.0 1.0
   84    82   -91    89  -0.47000 -1.0 2.0
   84    82   -91    89   0.11750  1.0 3.0
   84    87    89    90   3.04450 -1.0 2.0
   84    87   -89    91   2.45000 -1.0 2.0
   85    84    87    88   0.00000  1.0 1.0
   85    84    87    89   0.00000  1.0 1.0
   86    84    87    88   0.00000  1.0 1.0
   86    84    87    89   0.00000  1.0 1.0
   87    89   -91    82  -0.80800  1.0 1.0
   87    89   -91    82   2.06850 -1.0 2.0
   88    87    89    90   2.45000 -1.0 2.0
   88    87    89    91   2.56700 -1.0 2.0
   90    89    91    82   3.00000 -1.0 2.0
   91    82    84    85   0.23400  1.0 3.0
   91    82    84    86   0.23400  1.0 3.0
   91    82   -84    87   1.12100  1.0 1.0
   91    82   -84    87  -0.16500 -1.0 2.0
   67    64    66    69   0.14300 -1.0 2.0
   67    64    66    69   0.00300  1.0 3.0
   67    64    66    77   0.14300 -1.0 2.0
   67    64    66    77   0.00300  1.0 3.0
   51    33   -37    38   7.00000 -1.0 2.0
   51    33    37    40   7.00000 -1.0 2.0
   51    47    48    49   0.15000  1.0 3.0
   51    47    48    50   0.15000  1.0 3.0
   51    47    48    54   0.34400  1.0 1.0
   51    47    48    54   0.09450 -1.0 2.0
   51    47    48    54   0.11100  1.0 3.0
   51    47    58    55   0.37500  1.0 3.0
   40    37    38    39   1.08500 -1.0 2.0
   40    37    38    41  -0.51250  1.0 1.0
   40    37    38    41   1.23350 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   29    51    33    37   1.10000 -1.0 2.0
   38    40    37    33   1.10000 -1.0 2.0
   37    39    38    41   1.10000 -1.0 2.0
   47    42    41    38   1.10000 -1.0 2.0
   48    56    54    55  10.50000 -1.0 2.0
   54    59    56    57  10.50000 -1.0 2.0
   60    56    59    61   1.00000 -1.0 2.0
   69    77    66    64   4.00000 -1.0 2.0
   71    70    69    66   1.10000 -1.0 2.0
   73    72    71    69   4.00000 -1.0 2.0
   74    76    73    71   4.00000 -1.0 2.0
   77    75    74    73   4.00000 -1.0 2.0
   74    78    77    66   1.10000 -1.0 2.0
   88    89    87    84   1.00000 -1.0 2.0
   87    91    89    90  10.50000 -1.0 2.0
END
