* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    161    257     485
    1     0 S   NP   _N1_     1    29.26542    97.58618   -20.95874
    2     1 S   H    _HN1     2     1.02949    65.99907    14.60531
    3     1 S   H    _H1_     3     1.02826    48.92467   159.19182
    4     1 S   H    _H2_     4     1.02791    96.44242   -92.65592
    5     1 S   CT   _CA1     5     1.50093   150.09361   104.13278
    6     5 S   HC   _HA1     6     1.09580   105.16959   100.60297
    7     5 S   CO3  _C1_     7     1.53723   112.49930   -19.54177
    8     7 S   O2Z  _O11     8     1.26360   114.97919   -43.26676
    9     7 S   O2Z  _O12     9     1.26241   114.94346   135.74781
   10     5 S   CT   _CB1    10     1.53062   107.40779  -141.52014
   11    10 S   HC   HB11    11     1.09834   109.24545   -50.80551
   12    10 S   HC   HB12    12     1.09808   110.53715    65.79520
   13    10 S   CT   _CG1    13     1.52948   112.56122  -171.80863
   14    13 S   HC   HG11    14     1.09540   110.57247   -69.17287
   15    13 S   HC   HG12    15     1.09670   109.76008    50.04615
   16    13 S   C    _CD1    16     1.51769   112.13734   170.74067
   17    16 S   O    _OE1    17     1.22718   123.24909    13.62204
   18    16 S   N    _N2_    18     1.38587   111.66192  -166.74228
   19    18 S   H    _HN2    19     1.01567   118.87552     1.92244
   20    18 S   CT1  _CA2    20     1.46170   123.52056   176.91384
   21    20 S   HC   _HA2    21     1.09721   109.47978     1.30806
   22    20 S   C    _C2_    22     1.53572   108.35020  -114.15368
   23    22 S   O    _O2_    23     1.23047   122.31216  -148.35930
   24    20 S   CT   _CB2    32     1.53206   111.40900   123.62861
   25    24 S   HC   HB21    33     1.09570   110.13040    55.66398
   26    24 S   HC   HB22    34     1.09523   110.55574   173.77194
   27    22 S   N    _N3_    24     1.38330   113.66731    38.97603
   28    27 S   H    _HN3    25     1.01586   119.53395    -3.00087
   29    24 S   S    _SG2    35     1.83003   111.76121   -67.54749
   30    27 S   CT   _CA3    26     1.45280   123.30463   177.36173
   31    30 S   HC   HA31    27     1.09544   107.47176   -66.13082
   32    30 S   HC   HA32    28     1.09555   108.05375    50.34731
   33    29 S   CT   _C19    36     1.82711    99.71495   132.48534
   34    33 S   HC   _H22    37     1.09449   107.74111    46.55134
   35    33 S   HC   _H23    38     1.09575   107.16377   161.47774
   36    30 S   CO3  _C3_    29     1.52976   114.00990   172.38246
   37    36 S   O2Z  _O31    30     1.26386   116.05371    -0.35388
   38    36 S   O2Z  _O32    31     1.26419   114.42475   179.72660
   39    33 S   CT   _C17    39     1.53035   112.21865   -77.04392
   40    39 S   HC   _H7_    40     1.09407   112.03924    36.90179
   41    39 S   CO4  _C18    41     1.50664   112.55469   -84.15966
   42    41 S   O    _O36    42     1.22124   126.06223    44.49697
   43    41 S   OS   _O37    43     1.36220   110.12456  -137.30383
   44    43 S   CT   _C11    44     1.44284   111.78388     0.55143
   45    44 S   HC   _H4_    45     1.09704   104.78145   128.71493
   46    39 S   CT   _C12    46     1.53346   112.21657   161.12577
   47    46 S   HC   _H5_    47     1.10154   107.55492    34.12907
   48    44 S   CT   _C10    65     1.55390   110.38737  -114.59281
   49    46 S   CT   _C13    48     1.53174   112.12212   -82.74611
   50    49 S   HC   _H15    49     1.09878   106.95259    74.35810
   51    49 S   HC   _H16    50     1.09308   111.60148   -39.04506
   52    48 S   CT   _C20    66     1.54590   111.32304    63.55020
   53    52 S   HC   _H24    67     1.09423   112.45780  -178.70684
   54    52 S   HC   _H25    68     1.08787   112.89092    59.90574
   55    52 S   HC   _H26    69     1.09501   111.33508   -59.03062
   56    49 S   CT   _C14    51     1.52373   115.41898  -166.51493
   57    56 S   HC   _H17    52     1.09805   107.67744  -153.73078
   58    56 S   HC   _H18    53     1.09703   109.69042   -40.12309
   59    56 S   CT   _C15    54     1.54902   115.59781    85.45815
   60    59 S   HC   _H6_    55     1.10224   103.02941   175.28424
   61    59 S   CT   _C9_    56     1.54788   112.32632   -71.11733
   62    59 S   CT   _C16    79     1.53810   113.20525    63.38676
   63    62 S   HC   _H19    80     1.08852   113.30586   -68.05681
   64    62 S   HC   _H20    81     1.09320   110.87635   169.88503
   65    61 S   CT   _C8_    57     1.54028   114.99713  -178.19052
   66    65 S   HC   _H13    58     1.09551   112.52757    72.74574
   67    65 S   HC   _H14    59     1.09368   112.44458   -49.12440
   68    61 S   OH   _O38    77     1.45139   105.18183   -62.82124
   69    68 S   HO   _H27    78     0.97273   108.24680   -60.82303
   70    62 S   OH   _O35    82     1.42540   109.84807    52.17017
   71    70 S   HO   _H21    83     0.97256   107.10215   178.84784
   72    65 S   CT   _C7_    60     1.53352   105.37559  -166.92867
   73    72 S   HC   _H11    61     1.09593   110.74172   131.66867
   74    72 S   HC   _H12    62     1.09593   110.61996  -110.04721
   75    72 S   CT   _C6_    63     1.53566   106.45930     9.49471
   76    75 S   HC   _H3_    64     1.09907   109.54763   -98.54853
   77    75 S   OS   _O34    70     1.43471   111.15752   141.06878
   78    77 S   CO4  _C5_    71     1.36208   116.92953    78.69499
   79    78 S   O    _O33    72     1.22362   126.37563    -0.92788
   80    78 S   CT   _C4_    73     1.49780   109.67490  -179.82983
   81    80 S   HC   _H8_    74     1.09332   110.03215   -48.20248
   82    80 S   HC   _H9_    75     1.09373   109.32104  -166.62354
   83    80 S   HC   _H10    76     1.09216   109.64586    73.74740
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   7   5   4   3
  11   5   4   2   1   1  13   7   8   3   9  20   7  12   5  22
   9   5   4  11   4   3   2  11   5   4  14   7  15   6   3   2
  10   6   5   3   1   1   1   6   4   3   5   2   6   5   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    46  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    44    46    47    49  
   35    39    40    41    46  
   39    40    41    46  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    47    49    50    51    56    48  
   41    42    43    44    46    47    49  
   42    43    44    45    46    47    49    48  
   43    44    46  
   44    45    46    47    49    61    75    48    52  
   45    46    47    49    50    51    56    59    61    65    72    75    76    48    52    53    54    55    77    68  
   46    47    49    61    75    48    52  
   47    49    50    51    56    57    58    59    61    75    48    52  
   49    50    51    56    48  
   52    53    54    55    77    78    68    69    62    49    56    59    60    61    65    66    67    72    73    74    75    76  
   50    51    56    57    58    59    60    61    62  
   51    56    57    58    59  
   56    57    58    59  
   53    54    55    77    68    59    61    65    72    75    76  
   54    55    61    75  
   55    61    75  
   61    75  
   57    58    59    60    61    65    68    62    63    64    70  
   58    59    60    61    62  
   59    60    61    62  
   60    61    65    66    67    72    75    68    69    62    63    64    70    71  
   61    65    68    62    63    64    70  
   65    66    67    72    73    74    75    76    77    68    69    62    63    64    70  
   63    64    70    71    65    68  
   64    70    71  
   70    71  
   66    67    72    73    74    75    76    77    68    69  
   67    72    73    74    75    68  
   72    73    74    75    68  
   69    72    75  
    0  
   71  
    0  
   73    74    75    76    77    78  
   74    75    76    77  
   75    76    77  
   76    77    78    79    80  
   77    78  
   78    79    80    81    82    83  
   79    80    81    82    83  
   80    81    82    83  
   81    82    83  
   82    83  
   83  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   44   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   46   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   62   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   69   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   70   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   72   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   77   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   79   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   80   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   82   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   83   2.4200   0.0150   0.060000   1.3810   1.2100   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   317.000  1.522
   39    46   268.000  1.529
   41    42   570.000  1.229
   41    43   214.000  1.327
   43    44   320.000  1.410
   44    45   340.000  1.090
   44    46   268.000  1.529
   44    48   268.000  1.529
   46    47   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    56   268.000  1.529
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   268.000  1.529
   59    60   340.000  1.090
   59    61   268.000  1.529
   59    62   268.000  1.529
   61    65   268.000  1.529
   61    48   268.000  1.529
   61    68   320.000  1.410
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    72   268.000  1.529
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   268.000  1.529
   75    76   340.000  1.090
   75    48   268.000  1.529
   75    77   320.000  1.410
   48    52   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   340.000  1.090
   77    78   214.000  1.327
   78    79   570.000  1.229
   78    80   317.000  1.522
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   68    69   553.000  0.945
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    70   320.000  1.410
   70    71   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    63.00000  111.10000
   33    39    46    58.35000  112.70000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    80.00000  120.40000
   39    41    43    81.00000  111.40000
   39    46    44    58.35000  112.70000
   39    46    47    37.50000  110.70000
   39    46    49    58.35000  112.70000
   41    39    40    35.00000  109.50000
   41    43    44    83.00000  116.90000
   43    41    42    83.00000  123.40000
   43    44    45    35.00000  109.50000
   43    44    46    50.00000  109.50000
   43    44    48    50.00000  109.50000
   44    46    47    37.50000  110.70000
   44    46    49    58.35000  112.70000
   44    48    61    58.35000  112.70000
   44    48    75    58.35000  112.70000
   44    48    52    58.35000  112.70000
   46    39    40    37.50000  110.70000
   46    39    41    63.00000  111.10000
   46    44    45    37.50000  110.70000
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    56    58.35000  112.70000
   49    46    47    37.50000  110.70000
   49    56    57    37.50000  110.70000
   49    56    58    37.50000  110.70000
   49    56    59    58.35000  112.70000
   51    49    50    33.00000  107.80000
   56    49    50    37.50000  110.70000
   56    49    51    37.50000  110.70000
   56    59    60    37.50000  110.70000
   56    59    61    58.35000  112.70000
   56    59    62    58.35000  112.70000
   58    56    57    33.00000  107.80000
   59    56    57    37.50000  110.70000
   59    56    58    37.50000  110.70000
   59    61    65    58.35000  112.70000
   59    61    48    58.35000  112.70000
   59    61    68    50.00000  109.50000
   59    62    63    37.50000  110.70000
   59    62    64    37.50000  110.70000
   59    62    70    50.00000  109.50000
   61    59    60    37.50000  110.70000
   61    65    66    37.50000  110.70000
   61    65    67    37.50000  110.70000
   61    65    72    58.35000  112.70000
   61    48    75    58.35000  112.70000
   61    48    52    58.35000  112.70000
   61    68    69    55.00000  108.50000
   65    72    73    37.50000  110.70000
   65    72    74    37.50000  110.70000
   65    72    75    58.35000  112.70000
   67    65    66    33.00000  107.80000
   72    65    66    37.50000  110.70000
   72    65    67    37.50000  110.70000
   72    75    76    37.50000  110.70000
   72    75    48    58.35000  112.70000
   72    75    77    50.00000  109.50000
   74    72    73    33.00000  107.80000
   75    72    73    37.50000  110.70000
   75    72    74    37.50000  110.70000
   75    48    52    58.35000  112.70000
   75    77    78    83.00000  116.90000
   48    44    45    37.50000  110.70000
   48    44    46    58.35000  112.70000
   48    61    65    58.35000  112.70000
   48    75    76    37.50000  110.70000
   48    52    53    37.50000  110.70000
   48    52    54    37.50000  110.70000
   48    52    55    37.50000  110.70000
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    33.00000  107.80000
   77    75    76    35.00000  109.50000
   77    75    48    50.00000  109.50000
   77    78    79    83.00000  123.40000
   77    78    80    81.00000  111.40000
   78    80    81    35.00000  109.50000
   78    80    82    35.00000  109.50000
   78    80    83    35.00000  109.50000
   80    78    79    80.00000  120.40000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   68    61    65    50.00000  109.50000
   68    61    48    50.00000  109.50000
   62    59    60    37.50000  110.70000
   62    59    61    58.35000  112.70000
   62    70    71    55.00000  108.50000
   64    62    63    33.00000  107.80000
   70    62    63    35.00000  109.50000
   70    62    64    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    36    37   0.00000  1.0 1.0
   27    30    36    38   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.56750  1.0 1.0
   29    33    39    41  -0.07550 -1.0 2.0
   29    33    39    41   0.20000  1.0 3.0
   29    33    39    46   0.44750  1.0 1.0
   29    33    39    46  -0.17800 -1.0 2.0
   29    33    39    46   0.20200  1.0 3.0
   33    39    41    42   0.30150 -1.0 2.0
   33    39    41    43   0.36750  1.0 3.0
   33    39    46    44   0.56750  1.0 1.0
   33    39    46    44  -0.07550 -1.0 2.0
   33    39    46    44   0.20000  1.0 3.0
   33    39    46    47   0.15000  1.0 3.0
   33    39    46    49   0.56750  1.0 1.0
   33    39    46    49  -0.07550 -1.0 2.0
   33    39    46    49   0.20000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41  -0.11250  1.0 3.0
   34    33    39    46   0.15000  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41  -0.11250  1.0 3.0
   35    33    39    46   0.15000  1.0 3.0
   39    41   -43    44   1.63150  1.0 1.0
   39    41   -43    44   2.92000 -1.0 2.0
   39    46    49    50   0.15000  1.0 3.0
   39    46    49    51   0.15000  1.0 3.0
   39    46    49    56   0.56750  1.0 1.0
   39    46    49    56  -0.07550 -1.0 2.0
   39    46    49    56   0.20000  1.0 3.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    43   0.00000  1.0 1.0
   40    39    46    44   0.15000  1.0 3.0
   40    39    46    47   0.15000  1.0 3.0
   40    39    46    49   0.15000  1.0 3.0
   41    39   -46    44  -0.95700  1.0 1.0
   41    39   -46    44  -0.18200 -1.0 2.0
   41    39   -46    44   0.29450  1.0 3.0
   41    39    46    47  -0.11250  1.0 3.0
   41    39    46    49  -0.95700  1.0 1.0
   41    39    46    49  -0.18200 -1.0 2.0
   41    39    46    49   0.29450  1.0 3.0
   41    43    44    45   0.08050  1.0 3.0
   41    43   -44    46  -0.25900  1.0 1.0
   41    43   -44    46  -0.47000 -1.0 2.0
   41    43   -44    46   0.11750  1.0 3.0
   41    43    44    48  -0.25900  1.0 1.0
   41    43    44    48  -0.47000 -1.0 2.0
   41    43    44    48   0.11750  1.0 3.0
   42    41    43    44   3.00000 -1.0 2.0
   43    44   -46    39   0.62750  1.0 1.0
   43    44   -46    39  -0.30950 -1.0 2.0
   43    44   -46    39   0.27300  1.0 3.0
   43    44    46    47   0.23400  1.0 3.0
   43    44    46    49   0.62750  1.0 1.0
   43    44    46    49  -0.30950 -1.0 2.0
   43    44    46    49   0.27300  1.0 3.0
   43    44    48    61   0.62750  1.0 1.0
   43    44    48    61  -0.30950 -1.0 2.0
   43    44    48    61   0.27300  1.0 3.0
   43    44    48    75   0.62750  1.0 1.0
   43    44    48    75  -0.30950 -1.0 2.0
   43    44    48    75   0.27300  1.0 3.0
   43    44    48    52   0.62750  1.0 1.0
   43    44    48    52  -0.30950 -1.0 2.0
   43    44    48    52   0.27300  1.0 3.0
   44    46    49    50   0.15000  1.0 3.0
   44    46    49    51   0.15000  1.0 3.0
   44    46    49    56   0.56750  1.0 1.0
   44    46    49    56  -0.07550 -1.0 2.0
   44    46    49    56   0.20000  1.0 3.0
   44    48    52    53   0.15000  1.0 3.0
   44    48    52    54   0.15000  1.0 3.0
   44    48    52    55   0.15000  1.0 3.0
   45    44    46    39   0.15000  1.0 3.0
   45    44    46    47   0.15000  1.0 3.0
   45    44    46    49   0.15000  1.0 3.0
   45    44    48    61   0.15000  1.0 3.0
   45    44    48    75   0.15000  1.0 3.0
   45    44    48    52   0.15000  1.0 3.0
   46    39    41    42   0.30150 -1.0 2.0
   46    39   -41    43   0.36750  1.0 3.0
   46    44    48    61   0.56750  1.0 1.0
   46    44    48    61  -0.07550 -1.0 2.0
   46    44    48    61   0.20000  1.0 3.0
   46    44    48    75   0.56750  1.0 1.0
   46    44    48    75  -0.07550 -1.0 2.0
   46    44    48    75   0.20000  1.0 3.0
   46    44    48    52   0.56750  1.0 1.0
   46    44    48    52  -0.07550 -1.0 2.0
   46    44    48    52   0.20000  1.0 3.0
   46    49    56    57   0.15000  1.0 3.0
   46    49    56    58   0.15000  1.0 3.0
   46    49    56    59   0.56750  1.0 1.0
   46    49    56    59  -0.07550 -1.0 2.0
   46    49    56    59   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    56   0.15000  1.0 3.0
   49    56    59    60   0.15000  1.0 3.0
   49    56    59    61   0.56750  1.0 1.0
   49    56    59    61  -0.07550 -1.0 2.0
   49    56    59    61   0.20000  1.0 3.0
   49    56    59    62   0.56750  1.0 1.0
   49    56    59    62  -0.07550 -1.0 2.0
   49    56    59    62   0.20000  1.0 3.0
   50    49    56    57   0.15000  1.0 3.0
   50    49    56    58   0.15000  1.0 3.0
   50    49    56    59   0.15000  1.0 3.0
   51    49    56    57   0.15000  1.0 3.0
   51    49    56    58   0.15000  1.0 3.0
   51    49    56    59   0.15000  1.0 3.0
   56    59    61    65   0.56750  1.0 1.0
   56    59    61    65  -0.07550 -1.0 2.0
   56    59    61    65   0.20000  1.0 3.0
   56    59    61    48   0.56750  1.0 1.0
   56    59    61    48  -0.07550 -1.0 2.0
   56    59    61    48   0.20000  1.0 3.0
   56    59    61    68   0.86500  1.0 1.0
   56    59    61    68  -0.17500 -1.0 2.0
   56    59    61    68   0.20800  1.0 3.0
   56    59    62    63   0.15000  1.0 3.0
   56    59    62    64   0.15000  1.0 3.0
   56    59    62    70   0.86500  1.0 1.0
   56    59    62    70  -0.17500 -1.0 2.0
   56    59    62    70   0.20800  1.0 3.0
   57    56    59    60   0.15000  1.0 3.0
   57    56    59    61   0.15000  1.0 3.0
   57    56    59    62   0.15000  1.0 3.0
   58    56    59    60   0.15000  1.0 3.0
   58    56    59    61   0.15000  1.0 3.0
   58    56    59    62   0.15000  1.0 3.0
   59    61    65    66   0.15000  1.0 3.0
   59    61    65    67   0.15000  1.0 3.0
   59    61    65    72   0.56750  1.0 1.0
   59    61    65    72  -0.07550 -1.0 2.0
   59    61    65    72   0.20000  1.0 3.0
   59    61    48    44   0.56750  1.0 1.0
   59    61    48    44  -0.07550 -1.0 2.0
   59    61    48    44   0.20000  1.0 3.0
   59    61    48    75   0.56750  1.0 1.0
   59    61    48    75  -0.07550 -1.0 2.0
   59    61    48    75   0.20000  1.0 3.0
   59    61    48    52   0.56750  1.0 1.0
   59    61    48    52  -0.07550 -1.0 2.0
   59    61    48    52   0.20000  1.0 3.0
   59    61    68    69  -0.11600  1.0 1.0
   59    61    68    69  -0.09450 -1.0 2.0
   59    61    68    69   0.21250  1.0 3.0
   59    62    70    71  -0.11600  1.0 1.0
   59    62    70    71  -0.09450 -1.0 2.0
   59    62    70    71   0.21250  1.0 3.0
   60    59    61    65   0.15000  1.0 3.0
   60    59    61    48   0.15000  1.0 3.0
   60    59    61    68   0.23400  1.0 3.0
   60    59    62    63   0.15000  1.0 3.0
   60    59    62    64   0.15000  1.0 3.0
   60    59    62    70   0.23400  1.0 3.0
   61    59    62    63   0.15000  1.0 3.0
   61    59    62    64   0.15000  1.0 3.0
   61    59    62    70   0.86500  1.0 1.0
   61    59    62    70  -0.17500 -1.0 2.0
   61    59    62    70   0.20800  1.0 3.0
   61    65    72    73   0.15000  1.0 3.0
   61    65    72    74   0.15000  1.0 3.0
   61    65   -72    75   0.56750  1.0 1.0
   61    65   -72    75  -0.07550 -1.0 2.0
   61    65   -72    75   0.20000  1.0 3.0
   61    48    52    53   0.15000  1.0 3.0
   61    48    52    54   0.15000  1.0 3.0
   61    48    52    55   0.15000  1.0 3.0
   65    61    48    44   0.56750  1.0 1.0
   65    61    48    44  -0.07550 -1.0 2.0
   65    61    48    44   0.20000  1.0 3.0
   65    61   -48    75   0.56750  1.0 1.0
   65    61   -48    75  -0.07550 -1.0 2.0
   65    61   -48    75   0.20000  1.0 3.0
   65    61    48    52   0.56750  1.0 1.0
   65    61    48    52  -0.07550 -1.0 2.0
   65    61    48    52   0.20000  1.0 3.0
   65    61    68    69  -0.11600  1.0 1.0
   65    61    68    69  -0.09450 -1.0 2.0
   65    61    68    69   0.21250  1.0 3.0
   65    72    75    76   0.15000  1.0 3.0
   65    72   -75    48   0.56750  1.0 1.0
   65    72   -75    48  -0.07550 -1.0 2.0
   65    72   -75    48   0.20000  1.0 3.0
   65    72    75    77   0.62750  1.0 1.0
   65    72    75    77  -0.30950 -1.0 2.0
   65    72    75    77   0.27300  1.0 3.0
   66    65    72    73   0.15000  1.0 3.0
   66    65    72    74   0.15000  1.0 3.0
   66    65    72    75   0.15000  1.0 3.0
   67    65    72    73   0.15000  1.0 3.0
   67    65    72    74   0.15000  1.0 3.0
   67    65    72    75   0.15000  1.0 3.0
   72    75    48    44   0.56750  1.0 1.0
   72    75    48    44  -0.07550 -1.0 2.0
   72    75    48    44   0.20000  1.0 3.0
   72    75   -48    61   0.56750  1.0 1.0
   72    75   -48    61  -0.07550 -1.0 2.0
   72    75   -48    61   0.20000  1.0 3.0
   72    75    48    52   0.56750  1.0 1.0
   72    75    48    52  -0.07550 -1.0 2.0
   72    75    48    52   0.20000  1.0 3.0
   72    75    77    78  -0.25900  1.0 1.0
   72    75    77    78  -0.47000 -1.0 2.0
   72    75    77    78   0.11750  1.0 3.0
   73    72    75    76   0.15000  1.0 3.0
   73    72    75    48   0.15000  1.0 3.0
   73    72    75    77   0.23400  1.0 3.0
   74    72    75    76   0.15000  1.0 3.0
   74    72    75    48   0.15000  1.0 3.0
   74    72    75    77   0.23400  1.0 3.0
   75    48    52    53   0.15000  1.0 3.0
   75    48    52    54   0.15000  1.0 3.0
   75    48    52    55   0.15000  1.0 3.0
   75    77    78    79   3.00000 -1.0 2.0
   75    77    78    80   1.63150  1.0 1.0
   75    77    78    80   2.92000 -1.0 2.0
   76    75    48    44   0.15000  1.0 3.0
   76    75    48    61   0.15000  1.0 3.0
   76    75    48    52   0.15000  1.0 3.0
   76    75    77    78   0.08050  1.0 3.0
   48    44    46    39   0.56750  1.0 1.0
   48    44    46    39  -0.07550 -1.0 2.0
   48    44    46    39   0.20000  1.0 3.0
   48    44    46    47   0.15000  1.0 3.0
   48    44    46    49   0.56750  1.0 1.0
   48    44    46    49  -0.07550 -1.0 2.0
   48    44    46    49   0.20000  1.0 3.0
   48    61    65    66   0.15000  1.0 3.0
   48    61    65    67   0.15000  1.0 3.0
   48    61   -65    72   0.56750  1.0 1.0
   48    61   -65    72  -0.07550 -1.0 2.0
   48    61   -65    72   0.20000  1.0 3.0
   48    61    68    69  -0.11600  1.0 1.0
   48    61    68    69  -0.09450 -1.0 2.0
   48    61    68    69   0.21250  1.0 3.0
   48    75    77    78  -0.25900  1.0 1.0
   48    75    77    78  -0.47000 -1.0 2.0
   48    75    77    78   0.11750  1.0 3.0
   77    75    48    44   0.62750  1.0 1.0
   77    75    48    44  -0.30950 -1.0 2.0
   77    75    48    44   0.27300  1.0 3.0
   77    75    48    61   0.62750  1.0 1.0
   77    75    48    61  -0.30950 -1.0 2.0
   77    75    48    61   0.27300  1.0 3.0
   77    75    48    52   0.62750  1.0 1.0
   77    75    48    52  -0.30950 -1.0 2.0
   77    75    48    52   0.27300  1.0 3.0
   77    78    80    81   0.00000  1.0 1.0
   77    78    80    82   0.00000  1.0 1.0
   77    78    80    83   0.00000  1.0 1.0
   79    78    80    81   0.00000  1.0 1.0
   79    78    80    82   0.00000  1.0 1.0
   79    78    80    83   0.00000  1.0 1.0
   68    61    65    66   0.23400  1.0 3.0
   68    61    65    67   0.23400  1.0 3.0
   68    61    65    72   0.86500  1.0 1.0
   68    61    65    72  -0.17500 -1.0 2.0
   68    61    65    72   0.20800  1.0 3.0
   68    61    48    44   0.86500  1.0 1.0
   68    61    48    44  -0.17500 -1.0 2.0
   68    61    48    44   0.20800  1.0 3.0
   68    61    48    75   0.86500  1.0 1.0
   68    61    48    75  -0.17500 -1.0 2.0
   68    61    48    75   0.20800  1.0 3.0
   68    61    48    52   0.86500  1.0 1.0
   68    61    48    52  -0.17500 -1.0 2.0
   68    61    48    52   0.20800  1.0 3.0
   62    59    61    65   0.56750  1.0 1.0
   62    59    61    65  -0.07550 -1.0 2.0
   62    59    61    65   0.20000  1.0 3.0
   62    59    61    48   0.56750  1.0 1.0
   62    59    61    48  -0.07550 -1.0 2.0
   62    59    61    48   0.20000  1.0 3.0
   62    59    61    68   0.86500  1.0 1.0
   62    59    61    68  -0.17500 -1.0 2.0
   62    59    61    68   0.20800  1.0 3.0
   63    62    70    71   0.19450  1.0 3.0
   64    62    70    71   0.19450  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
   37    30    36    38  10.50000 -1.0 2.0
   39    43    41    42  10.50000 -1.0 2.0
   77    80    78    79  10.50000 -1.0 2.0
END
