* 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     1.02082    90.47318    39.66508
    3     1 S   H    _H1_     3     1.02097    32.87244   164.85234
    4     1 S   H    _H2_     4     1.02061    90.07556   -69.07028
    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     1.08641   109.88695   179.05581
   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   _C25    36     1.74079    99.28826   161.84079
   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   _C24    37     1.34701   119.36047   -89.98535
   38    37 S   HC   _H22    38     1.08854   120.24303    -1.45185
   39    37 S   CT   _C8_    39     1.51621   122.26568  -179.45968
   40    39 S   CT   _C9_    40     1.53522   112.08836  -157.98439
   41    40 S   HC   _H9_    41     1.09109   115.75796   101.95573
   42    40 S   HC   _H10    42     1.09551   113.41609   -25.20357
   43    39 S   CT   _C7_    81     1.58398   113.17562   -25.43779
   44    43 S   OM   _O40    82     1.32576   110.06959   -80.27479
   45    43 S   HC   _H3_    83     1.10140   105.27486   149.67204
   46    40 S   CD   _C10    43     1.47568    98.08189  -138.49076
   47    43 S   CM   _C6_    84     1.53147   110.09721    36.03230
   48    47 S   Br   Br3_    85     1.88174   115.23381   152.62644
   49    46 S   NI   _N4_    44     1.28645   116.80171    17.90991
   50    46 S   C    _C11    46     1.47638   121.10460  -164.33982
   51    50 S   O    _O35    47     1.22468   120.56679   119.88432
   52    33 S   CM   _C5_    86     1.45783   120.81153    91.80807
   53    39 S   OS   _O34    45     1.46253   105.54534    91.17537
   54    50 S   N    _N5_    48     1.38004   112.53978   -60.00750
   55    54 S   H    _H11    49     1.01681   118.63833    -0.13122
   56    52 S   OS   _O33    87     1.38097   115.76623    14.18887
   57    54 S   CT   _C12    50     1.44515   122.72228   179.90309
   58    57 S   HC   _H12    51     1.09582   108.53894    31.27129
   59    57 S   HC   _H13    52     1.09587   108.45990   148.37576
   60    56 S   CT   _C4_    88     1.40630   112.60906    89.99628
   61    60 S   HC   _H6_    89     1.09240   109.51953   180.00000
   62    60 S   HC   _H7_    90     1.09274   109.55386    59.15091
   63    60 S   HC   _H8_    91     1.09306   108.95746   -60.40564
   64    57 S   CT   _C13    53     1.53107   109.75228   -89.99750
   65    64 S   HC   _H4_    54     1.09674   110.24880    62.19635
   66    64 S   CA   _C14    55     1.51119   111.76491   -60.12718
   67    64 S   OH   _O39    79     1.42798   109.75082   179.51382
   68    67 S   HO   _H21    80     0.96930   106.37557    62.39012
   69    66 S   CA   _C15    56     1.39525   119.97841   -57.38614
   70    69 S   HA   _H14    57     1.08669   119.44546     0.00000
   71    69 S   CA   _C16    58     1.39536   119.97546   179.97202
   72    71 S   Br   Br2_    59     1.89652   118.63742  -179.98022
   73    71 S   CA   _C17    60     1.39465   119.98818     0.08393
   74    73 S   CA   _C18    61     1.39525   120.03630    -0.08623
   75    74 S   Br   Br1_    62     1.89624   121.33577   179.97202
   76    73 S   OS   _O36    65     1.36548   120.01038  -179.95577
   77    66 S   CA   _C19    63     1.39491   120.02494   122.68893
   78    77 S   HA   _H15    64     1.08723   119.41557    -0.07402
   79    76 S   CT   _C20    66     1.42467   116.96210    89.95513
   80    79 S   HC   _H16    67     1.09475   108.77384   -59.98563
   81    79 S   HC   _H17    68     1.09446   108.79585    58.77951
   82    79 S   CT   _C21    69     1.52222   109.06416   179.43629
   83    82 S   HC   _H5_    70     1.09431   109.69443    54.60589
   84    82 S   CT   _C22    71     1.51436   113.11001   179.52605
   85    84 S   HC   _H18    72     1.09459   111.43270  -146.79681
   86    84 S   HC   _H19    73     1.09231   114.71293   -21.82072
   87    84 S   N    _N6_    74     1.42626   102.58911    98.55410
   88    87 S   H    _H20    75     1.01443   124.54560  -164.65733
   89    87 S   CO4  _C23    76     1.37718   110.95002    15.33997
   90    89 S   O    _O37    77     1.22251   126.90445   174.57288
   91    82 S   OS   _O38    78     1.44240   108.69838   -64.68178
  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   7   5   4   3
  11   2   1   1  14   5  13  12   6   5   9   5   4   7   5   2
   4   8   3   5   1   8   4   4   9   5   4   3   2   1   1  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    52    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    47    52    56  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    53    43    47    48    52    56    60  
   35    36  
   36  
    0  
   38    39    40    41    42    46    49    53    43    44    45    47    52    56  
   39    40    53    43    52  
   40    41    42    46    49    53    50    43    44    45    47    48    52  
   41    42    46    49    53    50    51    54    43    44    45    47  
   42    46    49    53    50    43  
   46    49    53    50    43  
   44    45    47    48    52    56    46    49    53  
   45    47    48    52    53  
   47    48    52    53  
   49    53    50    51    54    55    57  
   48    52    56    60    53  
   52    56  
   53    50    51    54  
   51    54    55    57    58    59    64    53  
   54    55    57  
   56    60    61    62    63  
    0  
   55    57    58    59    64    65    66    67  
   57    58    59    64  
   60    61    62    63  
   58    59    64    65    66    69    77    67    68  
   59    64    65    66    67  
   64    65    66    67  
   61    62    63  
   62    63  
   63  
    0  
   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  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660   0.222500   1.9750   1.7500   0.005000000  -0.741685710
   40   3.5000   0.0660  -0.083900   1.9750   1.7500   0.005000000  -0.741685710
   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   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   44   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   45   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.7500   0.1050   0.353600   2.0020   1.7750   0.023028004  -0.852763146
   47   3.5500   0.0760   0.179500   2.0020   1.7750   0.023028004  -0.852763146
   48   3.4700   0.4700  -0.179500   2.8000   2.5000   0.001000000  -0.686339560
   49   3.2800   0.1700  -0.289700   1.8540   1.6400   0.005000000   0.000000000
   50   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   52   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   53   2.9000   0.1400  -0.322500   1.5900   1.4000   0.020110767  -0.896042159
   54   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   55   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   56   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   57   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   60   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.030000   1.4250   1.2500   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    52   380.000  1.444
   37    38   340.000  1.080
   37    39   317.000  1.510
   39    40   268.000  1.529
   39    53   320.000  1.410
   39    43   268.000  1.529
   40    41   340.000  1.090
   40    42   340.000  1.090
   40    46   270.000  1.508
   46    49   500.000  1.261
   46    50   270.000  1.486
   49    53   320.000  1.394
   50    51   570.000  1.229
   50    54   490.000  1.335
   54    55   434.000  1.010
   54    57   337.000  1.449
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    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
   43    44   570.000  1.307
   43    45   340.000  1.090
   43    47   317.000  1.510
   47    48   165.000  1.979
   47    52   549.000  1.340
   52    56   440.000  1.360
   56    60   320.000  1.410
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    63   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    52    65.00000  122.11800
   33    37    38    35.00000  120.00000
   33    37    39    70.00000  124.00000
   33    52    47    70.00000  123.01800
   33    52    56    80.00000  120.01400
   37    39    40    70.00000  112.02700
   37    39    53    85.00000  110.90400
   37    39    43    70.00000  112.02700
   39    37    38    35.00000  117.00000
   39    40    41    37.50000  110.70000
   39    40    42    37.50000  110.70000
   39    40    46    70.00000  111.76100
   39    53    49   110.00000  106.71400
   39    43    44    50.00000  109.50000
   39    43    45    37.50000  110.70000
   39    43    47    70.00000  112.02700
   40    46    49    65.00000  122.10100
   40    46    50    60.00000  116.68000
   42    40    41    33.00000  107.80000
   46    40    41    45.00000  109.49600
   46    40    42    45.00000  109.49600
   46    49    53   100.00000  109.52600
   46    50    51    80.00000  120.45000
   46    50    54    75.00000  109.57000
   53    39    40    50.00000  109.50000
   50    46    49    65.00000  123.79500
   50    54    55    35.00000  119.80000
   50    54    57    50.00000  121.90000
   54    50    51    80.00000  122.90000
   54    57    58    35.00000  109.50000
   54    57    59    35.00000  109.50000
   54    57    64    70.00000  110.72300
   57    54    55    38.00000  118.40000
   57    64    65    37.50000  110.70000
   57    64    66    70.00000  112.17500
   57    64    67    50.00000  109.50000
   59    57    58    33.00000  107.80000
   64    57    58    37.50000  110.70000
   64    57    59    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
   43    39    40    58.35000  112.70000
   43    39    53    50.00000  109.50000
   43    47    48    70.00000  111.14000
   43    47    52    70.00000  124.00000
   45    43    44    45.00000  125.66300
   47    43    44    85.00000  110.90400
   47    43    45    35.00000  109.50000
   47    52    56    80.00000  120.01400
   52    33    37    70.00000  123.01800
   52    47    48    65.00000  115.01300
   52    56    60    90.00000  111.18400
   56    60    61    35.00000  109.50000
   56    60    62    35.00000  109.50000
   56    60    63    35.00000  109.50000
   62    60    61    33.00000  107.80000
   63    60    61    33.00000  107.80000
   63    60    62    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    52   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    39   7.00000 -1.0 2.0
   29    33    52    47  -0.18600  1.0 3.0
   29    33    52    56   1.08500 -1.0 2.0
   33    37    39    40   0.09850  1.0 1.0
   33    37    39    40   0.15250 -1.0 2.0
   33    37    39    40  -0.50650  1.0 3.0
   33    37    39    53   0.39000  1.0 1.0
   33    37    39    53  -0.05800 -1.0 2.0
   33    37    39    53  -0.55150  1.0 3.0
   33    37    39    43   0.09850  1.0 1.0
   33    37    39    43   0.15250 -1.0 2.0
   33    37    39    43  -0.50650  1.0 3.0
   33    52    56    60  -2.26850  1.0 1.0
   33    52    56    60   3.39050 -1.0 2.0
   37    33    52    47   0.28850  1.0 1.0
   37    33    52    47   2.61350 -1.0 2.0
   37    33    52    47   0.78400  1.0 3.0
   37    33    52    56  -0.51250  1.0 1.0
   37    33    52    56   1.23350 -1.0 2.0
   37    39    40    41   0.15000  1.0 3.0
   37    39    40    42   0.15000  1.0 3.0
   37    39    40    46   0.31000  1.0 1.0
   37    39    40    46   0.14700 -1.0 2.0
   37    39    40    46   0.07550  1.0 3.0
   37    39    53    49   0.37500  1.0 3.0
   37    39    43    44   0.61850  1.0 1.0
   37    39    43    44  -0.22750 -1.0 2.0
   37    39    43    44   0.15300  1.0 3.0
   37    39    43    45   0.15000  1.0 3.0
   37    39   -43    47   0.31000  1.0 1.0
   37    39   -43    47   0.14700 -1.0 2.0
   37    39   -43    47   0.07550  1.0 3.0
   38    37    39    40   0.00000  1.0 1.0
   38    37    39    53   0.00000  1.0 1.0
   38    37    39    43   0.00000  1.0 1.0
   39    40   -46    49   0.00000  1.0 1.0
   39    40    46    50   0.00000  1.0 1.0
   39    43    47    48   0.09700  1.0 1.0
   39    43    47    48   0.15600 -1.0 2.0
   39    43    47    48  -0.50800  1.0 3.0
   39    43    47    52   0.09850  1.0 1.0
   39    43    47    52   0.15250 -1.0 2.0
   39    43    47    52  -0.50650  1.0 3.0
   40    39   -53    49   0.37500  1.0 3.0
   40    39    43    44   0.62750  1.0 1.0
   40    39    43    44  -0.30950 -1.0 2.0
   40    39    43    44   0.27300  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    47   0.34400  1.0 1.0
   40    39    43    47   0.09450 -1.0 2.0
   40    39    43    47   0.11100  1.0 3.0
   40    46   -49    53   6.00000 -1.0 2.0
   40    46    50    51   1.00000 -1.0 2.0
   40    46    50    54   1.50000 -1.0 2.0
   41    40    46    49   0.00000  1.0 1.0
   41    40    46    50   0.00000  1.0 1.0
   42    40    46    49   0.00000  1.0 1.0
   42    40    46    50   0.00000  1.0 1.0
   46    49   -53    39   1.50000 -1.0 2.0
   46    50    54    55   2.56700 -1.0 2.0
   46    50    54    57   1.49850  1.0 1.0
   46    50    54    57   1.53950 -1.0 2.0
   49    46    50    51   1.00000 -1.0 2.0
   49    46    50    54   1.50000 -1.0 2.0
   53    39    40    41   0.23400  1.0 3.0
   53    39    40    42   0.23400  1.0 3.0
   53    39   -40    46   0.61850  1.0 1.0
   53    39   -40    46  -0.22750 -1.0 2.0
   53    39   -40    46   0.15300  1.0 3.0
   53    39    43    44   1.11900  1.0 1.0
   53    39    43    44  -1.16350 -1.0 2.0
   53    39    43    44  -0.34150  1.0 3.0
   53    39    43    45   0.23400  1.0 3.0
   53    39    43    47   0.61850  1.0 1.0
   53    39    43    47  -0.22750 -1.0 2.0
   53    39    43    47   0.15300  1.0 3.0
   50    46    49    53   6.00000 -1.0 2.0
   50    54    57    58   0.00000  1.0 1.0
   50    54    57    59   0.00000  1.0 1.0
   50    54    57    64  -0.43950  1.0 1.0
   50    54    57    64  -0.08100 -1.0 2.0
   50    54    57    64   0.03350  1.0 3.0
   51    50    54    55   2.45000 -1.0 2.0
   51    50    54    57   3.04450 -1.0 2.0
   54    57    64    65   0.15000  1.0 3.0
   54    57    64    66   0.08550  1.0 1.0
   54    57    64    66   1.07500 -1.0 2.0
   54    57    64    66  -0.10950  1.0 3.0
   54    57    64    67   2.76900  1.0 1.0
   54    57    64    67  -0.24350 -1.0 2.0
   54    57    64    67  -0.78250  1.0 3.0
   55    54    57    58   0.00000  1.0 1.0
   55    54    57    59   0.00000  1.0 1.0
   55    54    57    64   0.00000  1.0 1.0
   57    64    66    69   0.04150 -1.0 2.0
   57    64    66    77   0.04150 -1.0 2.0
   57    64    67    68  -0.11600  1.0 1.0
   57    64    67    68  -0.09450 -1.0 2.0
   57    64    67    68   0.21250  1.0 3.0
   58    57    64    65   0.15000  1.0 3.0
   58    57    64    66   0.43200  1.0 3.0
   58    57    64    67   0.23400  1.0 3.0
   59    57    64    65   0.15000  1.0 3.0
   59    57    64    66   0.43200  1.0 3.0
   59    57    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
   43    39    40    41   0.15000  1.0 3.0
   43    39    40    42   0.15000  1.0 3.0
   43    39    40    46   0.34400  1.0 1.0
   43    39    40    46   0.09450 -1.0 2.0
   43    39    40    46   0.11100  1.0 3.0
   43    39    53    49   0.37500  1.0 3.0
   43    47   -52    33   7.00000 -1.0 2.0
   43    47    52    56   7.00000 -1.0 2.0
   44    43    47    48   0.09700  1.0 1.0
   44    43    47    48   0.15600 -1.0 2.0
   44    43    47    48  -0.50800  1.0 3.0
   44    43    47    52   0.39000  1.0 1.0
   44    43    47    52  -0.05800 -1.0 2.0
   44    43    47    52  -0.55150  1.0 3.0
   45    43    47    48   0.00000  1.0 1.0
   45    43    47    52   0.00000  1.0 1.0
   47    52    56    60  -2.26850  1.0 1.0
   47    52    56    60   3.39050 -1.0 2.0
   48    47    52    33   7.00000 -1.0 2.0
   48    47    52    56   7.00000 -1.0 2.0
   52    33    37    38   7.00000 -1.0 2.0
   52    33   -37    39   7.00000 -1.0 2.0
   52    56    60    61   0.08050  1.0 3.0
   52    56    60    62   0.08050  1.0 3.0
   52    56    60    63   0.08050  1.0 3.0
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    52    33    37   1.10000 -1.0 2.0
   39    38    37    33   1.10000 -1.0 2.0
   40    50    46    49  10.50000 -1.0 2.0
   46    54    50    51  10.50000 -1.0 2.0
   55    50    54    57   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
   43    48    47    52   1.10000 -1.0 2.0
   33    56    52    47   1.10000 -1.0 2.0
END
