* LIGAND DATABASE FILE (OPLS2005)
*
001      87    89    164    248     472
    1     0 S   NP   _N1_     1    28.55467    98.94851   -20.65695
    2     1 S   H    _HN1     2     1.02958    59.30909     5.47715
    3     1 S   H    _H1_     3     1.02837    56.90568   148.01419
    4     1 S   H    _H2_     4     1.02776    94.23443  -103.35980
    5     1 S   CT   _CA1     5     1.50125   153.49203    79.09316
    6     5 S   HC   _HA1     6     1.09574   105.22341   115.87732
    7     5 S   CO3  _C1_     7     1.53788   112.35871    -4.32617
    8     7 S   O2Z  _O11     8     1.26364   114.99703   -44.12868
    9     7 S   O2Z  _O12     9     1.26236   114.93389   134.99189
   10     5 S   CT   _CB1    10     1.53102   107.42851  -126.21018
   11    10 S   HC   HB11    11     1.09826   109.34597   -50.57704
   12    10 S   HC   HB12    12     1.09816   110.42232    65.98280
   13    10 S   CT   _CG1    13     1.53015   112.65966  -171.65226
   14    13 S   HC   HG11    14     1.09595   110.47795   -64.03104
   15    13 S   HC   HG12    15     1.09655   109.92998    55.16179
   16    13 S   C    _CD1    16     1.51839   112.33680   175.53933
   17    16 S   O    _OE1    17     1.22748   123.29906    -0.38257
   18    16 S   N    _N2_    18     1.38557   111.68958   179.61437
   19    18 S   H    _HN2    19     1.01562   119.00606     4.72916
   20    18 S   CT1  _CA2    20     1.45844   122.92107   178.07980
   21    20 S   HC   _HA2    21     1.09735   108.90492    23.11762
   22    20 S   C    _C2_    22     1.52859   106.97507   -93.87478
   23    22 S   O    _O2_    23     1.22967   123.03580   -28.80357
   24    20 S   CT   _CB2    32     1.53121   112.08833   146.19925
   25    24 S   HC   HB21    33     1.09520   110.25628    52.75450
   26    24 S   HC   HB22    34     1.09522   110.32559   171.87402
   27    22 S   N    _N3_    24     1.38484   112.51077   153.75048
   28    27 S   H    _HN3    25     1.01631   120.18232    -1.65327
   29    24 S   S    _SG2    35     1.82611   110.78485   -68.36239
   30    27 S   CT   _CA3    26     1.45387   122.51606   179.08914
   31    30 S   HC   HA31    27     1.09556   107.90236   -55.84982
   32    30 S   HC   HA32    28     1.09560   107.54233    60.53855
   33    29 S   CT   _C23    36     1.83824    99.48612   176.97722
   34    33 S   HC   _H3_    37     1.09195   106.40698    32.89484
   35    30 S   CO3  _C3_    29     1.52865   114.16043  -177.41623
   36    35 S   O2Z  _O31    30     1.26429   115.83600    10.80759
   37    35 S   O2Z  _O32    31     1.26363   114.62344  -169.71007
   38    33 S   CM   _C9_    38     1.53393   109.18699   152.02917
   39    33 S   CT   _C22    84     1.52955   110.59806   -82.28460
   40    39 S   HC   _H49    85     1.09564   112.50409   -56.06311
   41    39 S   HC   _H50    86     1.09600   110.48745  -176.56567
   42    39 S   HC   _H51    87     1.09536   111.21010    64.73668
   43    38 S   CMA  _C10    39     1.36875   122.88947  -104.64754
   44    43 S   OM   _O21    40     1.26916   125.03521   179.60287
   45    38 S   CT   _C20    80     1.52132   115.13420    75.98801
   46    45 S   HC   _H43    81     1.09438   110.96280   -51.19632
   47    45 S   HC   _H44    82     1.09418   113.51994  -170.89849
   48    45 S   HC   _H45    83     1.09480   110.20826    69.00595
   49    43 S   OS   _O26    41     1.41591   111.31120     0.89962
   50    49 S   CT   _C17    42     1.43494   118.72322  -157.59371
   51    50 S   HC   _H39    43     1.09864   110.70324    15.25344
   52    50 S   CT   _C12    44     1.54376   109.73591  -101.36795
   53    52 S   HC   _H33    45     1.09712   109.07875    58.31175
   54    52 S   HC   _H34    46     1.09827   107.99464   173.02754
   55    50 S   CT   _C15    60     1.55421   110.11699   132.66829
   56    55 S   HC   _H37    61     1.09742   108.60194   163.92842
   57    52 S   C3T  _C18    47     1.51341   116.23929   -63.61482
   58    55 S   CM   _C6_    62     1.49664   110.97888   -75.54223
   59    57 S   C3T  _C16    48     1.52525   118.47130   -89.02728
   60    59 S   HC   _H38    49     1.08300   119.02297     4.87616
   61    58 S   CO4  _C7_    63     1.47194   110.04509   105.07193
   62    61 S   O    _O22    64     1.21755   127.08934  -171.05811
   63    58 S   CM   _C8_    66     1.33613   128.03702   -77.15464
   64    63 S   HC   _H29    67     1.08493   120.74179     1.36702
   65    63 S   HC   _H30    68     1.08501   121.77141  -178.92717
   66    57 S   CT   _C21    76     1.50161   117.06618    75.94072
   67    66 S   HC   _H46    77     1.09433   112.36688   163.77334
   68    66 S   HC   _H47    78     1.09516   110.44925    44.30992
   69    66 S   HC   _H48    79     1.09245   111.20656   -75.48990
   70    59 S   CT   _C11    50     1.49869   125.03513   161.22483
   71    70 S   HC   _H31    51     1.09735   107.33287   156.22425
   72    70 S   HC   _H32    52     1.09598   110.38210    40.67417
   73    86 S   OS   _O23    65     1.44366   107.93641   127.12247
   74    57 S   O3T  _O24    75     1.44324   112.29276  -153.14278
   75    70 S   CT   _C14    53     1.53844   114.16161   -83.16295
   76    75 S   HC   _H36    54     1.09783   107.38483  -169.40294
   77    75 S   CM   _C5_    55     1.51979   114.87835   -49.56654
   78    75 S   OH   _O25    73     1.42377   110.53768    77.39245
   79    78 S   HO   _H53    74     0.97548   107.03528    59.74970
   80    77 S   CM   _C4_    56     1.35005   126.89099    87.61687
   81    80 S   HC   _H28    57     1.09010   117.54400   179.51867
   82    77 S   CT   _C19    69     1.50957   113.85114   -92.15750
   83    82 S   HC   _H40    70     1.09499   110.26342   -61.73864
   84    82 S   HC   _H41    71     1.09512   112.56405   178.15591
   85    82 S   HC   _H42    72     1.09496   110.22586    58.16103
   86    80 S   CT   _C13    58     1.50938   128.37032    -2.66433
   87    86 S   HC   _H35    59     1.08588   111.54818    10.99626
  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   9   5   4   3
  13   7   2   1   1  12   5   2   1   1  10   3   4   2   1   1
  10  17   8  15   6   5  14   7  11   9  13   6   8   3   4   1
   1   5   3   2   1  10   6   5   5   1  11   5  10   3   1   7
   3   4   2   1   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    43    45    39    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    43    44    49    45    46    47    48    39    40    41    42  
   38    43    45    39    40    41    42  
   36    37  
   37  
    0  
   43    44    49    50    45    46    47    48    39    40    41    42  
   40    41    42    43    45  
   41    42  
   42  
    0  
   44    49    50    51    52    55    45    46    47    48  
   49    50    45  
   46    47    48    49  
   47    48  
   48  
    0  
   50    51    52    53    54    57    86    55    56    58  
   51    52    53    54    57    59    80    86    87    55    56    58    61    73    63    74    66  
   52    53    54    57    86    55    56    58  
   53    54    57    59    60    70    86    55    56    58    74    66    67    68    69  
   54    57    59    55    74    66  
   57    59    55    74    66  
   56    58    61    62    73    63    64    65    57    77    80    81    86    87  
   58    61    73    63    80    86    87  
   59    60    70    71    72    75    74    66    67    68    69  
   61    62    73    63    64    65    80    86    87  
   60    70    71    72    75    76    77    78    74    66    67    68    69  
   70    71    72    75    74    66  
   62    73    63    64    65    80    86    87  
   73    63    86  
   64    65    73    86  
   65  
    0  
   67    68    69    70    74  
   68    69    74  
   69    74  
   74  
   71    72    75    76    77    80    82    78    79    74  
   72    75    76    77    78    74  
   75    76    77    78    74  
   77    80    81    86    87  
   75  
   76    77    80    81    86    82    83    84    85    78    79  
   77    80    82    78    79  
   80    81    86    87    82    83    84    85    78    79  
   79    80    82  
    0  
   81    86    87    82    83    84    85  
   86    87    82  
   83    84    85    86  
   84    85  
   85  
    0  
   87  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   63   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   74   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   75   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   78   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   80   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.4200   0.0150   0.030000   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    43   465.000  1.376
   38    45   317.000  1.510
   43    44   745.000  1.250
   43    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    55   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    57   275.000  1.510
   57    59   260.000  1.509
   57    74   335.000  1.432
   57    66   275.000  1.510
   59    60   340.000  1.088
   59    70   275.000  1.510
   59    74   335.000  1.432
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    75   268.000  1.529
   75    76   340.000  1.090
   75    77   317.000  1.510
   75    78   320.000  1.410
   77    80   549.000  1.340
   77    82   317.000  1.510
   80    81   340.000  1.080
   80    86   317.000  1.510
   86    87   340.000  1.090
   86    55   268.000  1.529
   86    73   320.000  1.410
   55    56   340.000  1.090
   55    58   317.000  1.510
   58    61   320.000  1.462
   58    63   549.000  1.340
   61    62   570.000  1.229
   61    73   214.000  1.327
   63    64   340.000  1.080
   63    65   340.000  1.080
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   78    79   553.000  0.945
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    43    70.00000  124.00000
   33    38    45    65.00000  117.92700
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    43    44    65.00000  137.10300
   38    43    49    80.00000  120.01400
   38    45    46    35.00000  109.50000
   38    45    47    35.00000  109.50000
   38    45    48    35.00000  109.50000
   43    49    50    90.00000  111.18400
   49    43    44    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    50.00000  109.50000
   49    50    55    50.00000  109.50000
   50    52    53    37.50000  110.70000
   50    52    54    37.50000  110.70000
   50    52    57    70.00000  112.37300
   50    55    86    58.35000  112.70000
   50    55    56    37.50000  110.70000
   50    55    58    70.00000  112.02700
   52    50    51    37.50000  110.70000
   52    57    59    60.00000  120.94000
   52    57    74    80.00000  116.47100
   52    57    66    58.35000  112.70000
   54    52    53    33.00000  107.80000
   57    52    53    45.00000  109.38400
   57    52    54    45.00000  109.38400
   57    59    60    37.50000  117.20000
   57    59    70    60.00000  120.94000
   57    59    74    15.00000   60.43100
   57    74    59    15.00000   59.14900
   57    66    67    45.00000  109.38400
   57    66    68    45.00000  109.38400
   57    66    69    45.00000  109.38400
   59    70    71    45.00000  109.38400
   59    70    72    45.00000  109.38400
   59    70    75    70.00000  112.37300
   70    59    60    40.00000  115.04500
   70    75    76    37.50000  110.70000
   70    75    77    70.00000  112.02700
   70    75    78    50.00000  109.50000
   72    70    71    33.00000  107.80000
   75    70    71    37.50000  110.70000
   75    70    72    37.50000  110.70000
   75    77    80    70.00000  124.00000
   75    77    82    65.00000  117.92700
   75    78    79    55.00000  108.50000
   77    75    76    35.00000  109.50000
   77    80    81    35.00000  120.00000
   77    80    86    70.00000  124.00000
   77    82    83    35.00000  109.50000
   77    82    84    35.00000  109.50000
   77    82    85    35.00000  109.50000
   80    86    87    35.00000  109.50000
   80    86    55    70.00000  112.02700
   80    86    73    85.00000  110.90400
   86    80    81    35.00000  117.00000
   86    55    56    37.50000  110.70000
   86    55    58    70.00000  112.02700
   86    73    61    83.00000  116.90000
   55    50    51    37.50000  110.70000
   55    50    52    58.35000  112.70000
   55    86    87    37.50000  110.70000
   55    58    61    65.00000  116.34900
   55    58    63    70.00000  124.00000
   58    55    56    35.00000  109.50000
   58    61    62    80.00000  123.72100
   58    61    73    90.00000  111.29400
   58    63    64    35.00000  120.00000
   58    63    65    35.00000  120.00000
   73    86    87    35.00000  109.50000
   73    86    55    50.00000  109.50000
   73    61    62    83.00000  123.40000
   63    58    61    65.00000  118.96000
   65    63    64    35.00000  117.00000
   82    77    80    70.00000  124.00000
   84    82    83    33.00000  107.80000
   85    82    83    33.00000  107.80000
   85    82    84    33.00000  107.80000
   78    75    76    35.00000  109.50000
   78    75    77    90.00000  110.39200
   74    57    59    15.00000   60.43100
   74    59    60    50.00000  114.27700
   74    59    70    80.00000  116.47100
   66    57    59    60.00000  120.94000
   66    57    74    80.00000  116.47100
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   45    38    43    70.00000  124.00000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  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    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    38    45   0.30250  1.0 1.0
   29    33    38    45  -0.14950 -1.0 2.0
   29    33    38    45   0.36900  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    49   7.00000 -1.0 2.0
   33    38    45    46   0.34800  1.0 3.0
   33    38    45    47   0.34800  1.0 3.0
   33    38    45    48   0.34800  1.0 3.0
   34    33    38    43   0.00000  1.0 1.0
   34    33    38    45   0.34800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    42   0.15000  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    41   0.15000  1.0 3.0
   38    33    39    42   0.15000  1.0 3.0
   38    43    49    50  -2.26850  1.0 1.0
   38    43    49    50   3.39050 -1.0 2.0
   43    38    45    46   0.00000  1.0 1.0
   43    38    45    47   0.00000  1.0 1.0
   43    38    45    48   0.00000  1.0 1.0
   43    49    50    51   0.08050  1.0 3.0
   43    49    50    52  -0.46850  1.0 1.0
   43    49    50    52   0.09300 -1.0 2.0
   43    49    50    52  -0.12850  1.0 3.0
   43    49    50    55  -0.46850  1.0 1.0
   43    49    50    55   0.09300 -1.0 2.0
   43    49    50    55  -0.12850  1.0 3.0
   44    43    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.23400  1.0 3.0
   49    50    52    54   0.23400  1.0 3.0
   49    50    52    57  -0.26800  1.0 1.0
   49    50    52    57   0.69150 -1.0 2.0
   49    50    52    57  -0.48750  1.0 3.0
   49    50    55    86   0.62750  1.0 1.0
   49    50    55    86  -0.30950 -1.0 2.0
   49    50    55    86   0.27300  1.0 3.0
   49    50    55    56   0.23400  1.0 3.0
   49    50    55    58   0.61850  1.0 1.0
   49    50    55    58  -0.22750 -1.0 2.0
   49    50    55    58   0.15300  1.0 3.0
   50    52    57    59   0.07850  1.0 1.0
   50    52    57    59  -0.03950 -1.0 2.0
   50    52    57    59   0.67350  1.0 3.0
   50    52    57    74   0.02550  1.0 1.0
   50    52    57    74  -0.02600 -1.0 2.0
   50    52    57    74   1.20400  1.0 3.0
   50    52    57    66   0.56750  1.0 1.0
   50    52    57    66  -0.07550 -1.0 2.0
   50    52    57    66   0.20000  1.0 3.0
   50    55    58    61   0.09700  1.0 1.0
   50    55    58    61   0.15600 -1.0 2.0
   50    55    58    61  -0.50800  1.0 3.0
   50    55    58    63   0.09850  1.0 1.0
   50    55    58    63   0.15250 -1.0 2.0
   50    55    58    63  -0.50650  1.0 3.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    54   0.15000  1.0 3.0
   51    50    52    57   0.15000  1.0 3.0
   51    50    55    86   0.15000  1.0 3.0
   51    50    55    56   0.15000  1.0 3.0
   51    50    55    58   0.15000  1.0 3.0
   52    50    55    86   0.56750  1.0 1.0
   52    50    55    86  -0.07550 -1.0 2.0
   52    50    55    86   0.20000  1.0 3.0
   52    50    55    56   0.15000  1.0 3.0
   52    50    55    58   0.34400  1.0 1.0
   52    50    55    58   0.09450 -1.0 2.0
   52    50    55    58   0.11100  1.0 3.0
   52    57    59    60   0.15000  1.0 3.0
   52    57    59    70   0.56750  1.0 1.0
   52    57    59    70  -0.07550 -1.0 2.0
   52    57    59    70   0.20000  1.0 3.0
   52    57   -59    74   0.02550  1.0 1.0
   52    57   -59    74  -0.02600 -1.0 2.0
   52    57   -59    74   1.20400  1.0 3.0
   52    57   -74    59   0.06250  1.0 1.0
   52    57   -74    59  -0.01100 -1.0 2.0
   52    57   -74    59   0.28050  1.0 3.0
   52    57    66    67   0.15000  1.0 3.0
   52    57    66    68   0.15000  1.0 3.0
   52    57    66    69   0.15000  1.0 3.0
   53    52    57    59   0.15000  1.0 3.0
   53    52    57    74   0.23400  1.0 3.0
   53    52    57    66   0.15000  1.0 3.0
   54    52    57    59   0.15000  1.0 3.0
   54    52    57    74   0.23400  1.0 3.0
   54    52    57    66   0.15000  1.0 3.0
   57    59    70    71   0.15000  1.0 3.0
   57    59    70    72   0.15000  1.0 3.0
   57    59    70    75   0.07850  1.0 1.0
   57    59    70    75  -0.03950 -1.0 2.0
   57    59    70    75   0.67350  1.0 3.0
   59    57    66    67   0.15000  1.0 3.0
   59    57    66    68   0.15000  1.0 3.0
   59    57    66    69   0.15000  1.0 3.0
   59    70    75    76   0.15000  1.0 3.0
   59    70    75    77   0.34400  1.0 1.0
   59    70    75    77   0.09450 -1.0 2.0
   59    70    75    77   0.11100  1.0 3.0
   59    70    75    78   0.86500  1.0 1.0
   59    70    75    78  -0.17500 -1.0 2.0
   59    70    75    78   0.20800  1.0 3.0
   60    59    70    71   0.15000  1.0 3.0
   60    59    70    72   0.15000  1.0 3.0
   60    59    70    75   0.15000  1.0 3.0
   60    59   -74    57   0.36800  1.0 3.0
   70    59   -74    57   0.06250  1.0 1.0
   70    59   -74    57  -0.01100 -1.0 2.0
   70    59   -74    57   0.28050  1.0 3.0
   70    75    77    80   0.09850  1.0 1.0
   70    75    77    80   0.15250 -1.0 2.0
   70    75    77    80  -0.50650  1.0 3.0
   70    75    77    82   0.46850  1.0 1.0
   70    75    77    82   0.08550 -1.0 2.0
   70    75    77    82   0.09800  1.0 3.0
   70    75    78    79  -0.11600  1.0 1.0
   70    75    78    79  -0.09450 -1.0 2.0
   70    75    78    79   0.21250  1.0 3.0
   71    70    75    76   0.15000  1.0 3.0
   71    70    75    77   0.15000  1.0 3.0
   71    70    75    78   0.23400  1.0 3.0
   72    70    75    76   0.15000  1.0 3.0
   72    70    75    77   0.15000  1.0 3.0
   72    70    75    78   0.23400  1.0 3.0
   75    77    80    81   7.00000 -1.0 2.0
   75    77    80    86   7.00000 -1.0 2.0
   75    77    82    83   0.34800  1.0 3.0
   75    77    82    84   0.34800  1.0 3.0
   75    77    82    85   0.34800  1.0 3.0
   76    75    77    80   0.00000  1.0 1.0
   76    75    77    82   0.34800  1.0 3.0
   76    75    78    79   0.19450  1.0 3.0
   77    75    78    79  -0.07800  1.0 1.0
   77    75    78    79  -0.21500 -1.0 2.0
   77    75    78    79  -0.03150  1.0 3.0
   77    80    86    87   0.00000  1.0 1.0
   77    80    86    55   0.09850  1.0 1.0
   77    80    86    55   0.15250 -1.0 2.0
   77    80    86    55  -0.50650  1.0 3.0
   77    80    86    73   0.39000  1.0 1.0
   77    80    86    73  -0.05800 -1.0 2.0
   77    80    86    73  -0.55150  1.0 3.0
   80    77    82    83   0.00000  1.0 1.0
   80    77    82    84   0.00000  1.0 1.0
   80    77    82    85   0.00000  1.0 1.0
   80    86    55    50   0.34400  1.0 1.0
   80    86    55    50   0.09450 -1.0 2.0
   80    86    55    50   0.11100  1.0 3.0
   80    86    55    56   0.15000  1.0 3.0
   80    86    55    58   0.31000  1.0 1.0
   80    86    55    58   0.14700 -1.0 2.0
   80    86    55    58   0.07550  1.0 3.0
   80    86    73    61  -0.82050  1.0 1.0
   80    86    73    61   0.00600 -1.0 2.0
   80    86    73    61   0.04400  1.0 3.0
   81    80    86    87   0.33100  1.0 3.0
   81    80    86    55   0.00000  1.0 1.0
   81    80    86    73   0.00000  1.0 1.0
   86    55   -58    61   0.09700  1.0 1.0
   86    55   -58    61   0.15600 -1.0 2.0
   86    55   -58    61  -0.50800  1.0 3.0
   86    55    58    63   0.09850  1.0 1.0
   86    55    58    63   0.15250 -1.0 2.0
   86    55    58    63  -0.50650  1.0 3.0
   87    86    55    50   0.15000  1.0 3.0
   87    86    55    56   0.15000  1.0 3.0
   87    86    55    58   0.15000  1.0 3.0
   87    86    73    61   0.08050  1.0 3.0
   55    50    52    53   0.15000  1.0 3.0
   55    50    52    54   0.15000  1.0 3.0
   55    50    52    57   0.47050  1.0 1.0
   55    50    52    57   0.03900 -1.0 2.0
   55    50    52    57   0.20100  1.0 3.0
   55    86   -73    61  -0.25900  1.0 1.0
   55    86   -73    61  -0.47000 -1.0 2.0
   55    86   -73    61   0.11750  1.0 3.0
   55    58    61    62  -0.64400  1.0 1.0
   55    58    61    62   0.26850 -1.0 2.0
   55    58   -61    73  -0.15000  1.0 1.0
   55    58   -61    73   0.89550 -1.0 2.0
   55    58   -61    73  -0.06900  1.0 3.0
   55    58    63    64   7.00000 -1.0 2.0
   55    58    63    65   7.00000 -1.0 2.0
   56    55    58    61   0.15000  1.0 3.0
   56    55    58    63   0.00000  1.0 1.0
   58    61   -73    86   2.00000 -1.0 2.0
   61    58    63    64   7.00000 -1.0 2.0
   61    58    63    65   7.00000 -1.0 2.0
   62    61    73    86   3.00000 -1.0 2.0
   73    86    55    50   0.62750  1.0 1.0
   73    86    55    50  -0.30950 -1.0 2.0
   73    86    55    50   0.27300  1.0 3.0
   73    86    55    56   0.23400  1.0 3.0
   73    86   -55    58   0.61850  1.0 1.0
   73    86   -55    58  -0.22750 -1.0 2.0
   73    86   -55    58   0.15300  1.0 3.0
   63    58    61    62   1.00000 -1.0 2.0
   63    58    61    73  -0.56150  1.0 1.0
   63    58    61    73   2.19150 -1.0 2.0
   82    77    80    81   7.00000 -1.0 2.0
   82    77    80    86   7.00000 -1.0 2.0
   78    75    77    80   0.67800  1.0 1.0
   78    75    77    80   0.47050 -1.0 2.0
   78    75    77    80  -0.62500  1.0 3.0
   78    75    77    82   0.18000  1.0 1.0
   78    75    77    82   0.16450 -1.0 2.0
   78    75    77    82   0.04450  1.0 3.0
   74    57   -59    60   0.23400  1.0 3.0
   74    57   -59    70   0.02550  1.0 1.0
   74    57   -59    70  -0.02600 -1.0 2.0
   74    57   -59    70   1.20400  1.0 3.0
   74    57    66    67   0.23400  1.0 3.0
   74    57    66    68   0.23400  1.0 3.0
   74    57    66    69   0.23400  1.0 3.0
   74    59    70    71   0.23400  1.0 3.0
   74    59    70    72   0.23400  1.0 3.0
   74    59    70    75   0.02550  1.0 1.0
   74    59    70    75  -0.02600 -1.0 2.0
   74    59    70    75   1.20400  1.0 3.0
   66    57    59    60   0.15000  1.0 3.0
   66    57    59    70   0.56750  1.0 1.0
   66    57    59    70  -0.07550 -1.0 2.0
   66    57    59    70   0.20000  1.0 3.0
   66    57   -59    74   0.02550  1.0 1.0
   66    57   -59    74  -0.02600 -1.0 2.0
   66    57   -59    74   1.20400  1.0 3.0
   66    57   -74    59   0.06250  1.0 1.0
   66    57   -74    59  -0.01100 -1.0 2.0
   66    57   -74    59   0.28050  1.0 3.0
   45    38    43    44   7.00000 -1.0 2.0
   45    38    43    49   7.00000 -1.0 2.0
   39    33    38    43   0.09850  1.0 1.0
   39    33    38    43   0.15250 -1.0 2.0
   39    33    38    43  -0.50650  1.0 3.0
   39    33    38    45   0.46850  1.0 1.0
   39    33    38    45   0.08550 -1.0 2.0
   39    33    38    45   0.09800  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    45    38    43  15.00000 -1.0 2.0
   44    49    43    38  15.00000 -1.0 2.0
   75    82    77    80   1.10000 -1.0 2.0
   86    81    80    77   1.10000 -1.0 2.0
   55    61    58    63   1.10000 -1.0 2.0
   58    73    61    62  10.50000 -1.0 2.0
   64    65    63    58   1.10000 -1.0 2.0
END
