* LIGAND DATABASE FILE (OPLS2005)
*
001      83    86    152    240     445
    1     0 S   NP   _N1_     1    28.01465    96.42785   -22.90675
    2     1 S   H    _HN1     2     1.02777   102.79830   -97.39887
    3     1 S   H    _H1_     3     1.02958    74.10643     8.31064
    4     1 S   H    _H2_     4     1.02836    37.22111   159.79100
    5     1 S   CT   _CA1     5     1.50131   140.11655   111.27007
    6     5 S   HC   _HA1     6     1.09576   105.20735    88.15128
    7     5 S   CO3  _C1_     7     1.53780   112.37577   -32.01371
    8     7 S   O2Z  _O11     8     1.26363   114.99516   -43.68630
    9     7 S   O2Z  _O12     9     1.26237   114.93158   135.39465
   10     5 S   CT   _CB1    10     1.53097   107.42203  -153.95857
   11    10 S   HC   HB11    11     1.09826   109.29989   -50.67032
   12    10 S   HC   HB12    12     1.09815   110.44184    65.87933
   13    10 S   CT   _CG1    13     1.53014   112.67613  -171.75207
   14    13 S   HC   HG11    14     1.09599   110.48485   -64.84090
   15    13 S   HC   HG12    15     1.09659   109.92088    54.35093
   16    13 S   C    _CD1    16     1.51843   112.33564   174.69411
   17    16 S   O    _OE1    17     1.22750   123.30019     0.23985
   18    16 S   N    _N2_    18     1.38520   111.67704  -179.73830
   19    18 S   H    _HN2    19     1.01562   119.04854     4.30202
   20    18 S   CT1  _CA2    20     1.45859   122.99564   177.83743
   21    20 S   HC   _HA2    21     1.09741   108.93457    22.60416
   22    20 S   C    _C2_    22     1.52840   106.94361   -94.33990
   23    22 S   O    _O2_    23     1.22976   123.03365   -29.25710
   24    20 S   CT   _CB2    32     1.53162   112.01652   145.80299
   25    24 S   HC   HB21    33     1.09498   110.01444    51.87168
   26    24 S   HC   HB22    34     1.09482   109.96791   170.91068
   27    22 S   N    _N3_    24     1.38498   112.52282   153.20154
   28    27 S   H    _HN3    25     1.01662   120.30960    -0.79721
   29    24 S   S    _SG2    35     1.82760   110.27147   -69.70866
   30    27 S   CT   _CA3    26     1.45342   122.53277   178.98741
   31    30 S   HC   HA31    27     1.09562   107.51819   -62.61995
   32    30 S   HC   HA32    28     1.09566   107.90776    53.71943
   33    29 S   CT   _C16    36     1.90538   101.59668   162.60492
   34    30 S   CO3  _C3_    29     1.52901   114.31952   175.68099
   35    34 S   O2Z  _O31    30     1.26341   116.07685    -1.47366
   36    34 S   O2Z  _O32    31     1.26446   114.40424   178.59055
   37    33 S   CM   _C15    37     1.51411   105.00616    58.56877
   38    37 S   HC   _H8_    38     1.09193   113.85024   -74.78182
   39    33 S   CT   _C17    74     1.58601   109.93858   180.00000
   40    39 S   OM   _O37    75     1.33367   110.04235   159.29288
   41    39 S   HC   _H3_    76     1.10133   105.78740    34.92957
   42    33 S   OS   _O38    79     1.45073   109.74918   -55.18956
   43    37 S   CMA  _C14    39     1.35417   130.28107   106.17999
   44    43 S   OM   _O39    40     1.27007   125.36320  -178.87830
   45    42 S   CT   _C20    80     1.42228   116.95959   -59.38833
   46    45 S   HC   _H10    81     1.09392   107.70655  -166.48982
   47    45 S   HC   _H11    82     1.09309   110.77013    76.37395
   48    45 S   HC   _H12    83     1.09224   112.85964   -47.25261
   49    43 S   CT   _C13    41     1.59938   120.17033     0.81373
   50    49 S   OM   _O40    42     1.34142   107.24993   101.87135
   51    49 S   CMA  _C12    43     1.63288   112.12664  -137.19451
   52    51 S   OM   _O34    44     1.27241   115.04019   -92.26610
   53    51 S   CM   _C10    45     1.35610   116.32724    83.25655
   54    53 S   CM   _C9_    46     1.43748   122.90970     8.27984
   55    53 S   CO4  _C11    56     1.50691   121.27165  -171.43893
   56    55 S   O    _O33    57     1.22362   123.46365   -38.36939
   57    54 S   CM   _C8_    47     1.34054   121.91546  -157.13554
   58    57 S   HC   _H7_    48     1.08544   121.89733  -178.33611
   59    54 S   CO4  _C19    71     1.48145   118.88756    28.82395
   60    59 S   O    _O35    72     1.23462   119.45035   146.95940
   61    57 S   CA   _C7_    49     1.46786   120.05695     1.67374
   62    49 S   CT   _C18    73     1.61384   110.54336   -13.08573
   63    61 S   CA   _C21    50     1.39843   119.05024   168.52039
   64    63 S   HA   _H13    51     1.08755   120.16653    -1.01220
   65    62 S   OH   _O36    77     1.45423   110.39520   163.93001
   66    65 S   HO   _H9_    78     0.97501   104.08011   -37.50473
   67    63 S   CA   _C22    52     1.39124   119.82656   178.39587
   68    67 S   CA   _C23    53     1.39982   120.38966     0.88470
   69    67 S   OH   _O43    69     1.36883   119.86061  -178.57646
   70    69 S   HO   _H17    70     0.97251   108.93375    -2.94637
   71    68 S   CA   _C5_    54     1.41107   121.27112    -0.15323
   72    68 S   CO4  _C24    62     1.47157   118.24992  -178.52210
   73    72 S   O    _O41    63     1.21870   123.70619   107.79741
   74    61 S   CA   _C6_    55     1.41303   120.95314   -13.30437
   75    71 S   CT   _C4_    58     1.50715   120.65730   178.50721
   76    75 S   HC   _H4_    59     1.09495   110.80765  -137.16697
   77    75 S   HC   _H5_    60     1.09404   112.53934   -19.73467
   78    75 S   HC   _H6_    61     1.09425   110.16537   101.03661
   79    72 S   OS   _O42    64     1.35590   107.81105   -73.81262
   80    79 S   CT   _C25    65     1.42977   114.87928  -179.25743
   81    80 S   HC   _H14    66     1.09328   108.13204  -179.40785
   82    80 S   HC   _H15    67     1.09430   110.26657    61.88283
   83    80 S   HC   _H16    68     1.09433   110.32378   -60.68177
  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  10   5   4   3
  16   2   1   1  12   5  14   6   5   6   9   4   3   2   1   1
  11   6  10   4  11  11   9   3  10   4   5   2   8   2   8   4
   1   1   9  12   3   1   8   8   2   4   3   2   1   1   4   3
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    62    39    40    41    42    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    49    59    62    39    40    41    65    42    45    46    47    48  
   35    36  
   36  
    0  
   38    43    44    49    50    51    62    39    40    41    42    45  
   43    44    49    39    42  
   40    41    65    66    42    45    43    49    50    51    54    59    60    62  
   41    65    42    49    59    62  
   65    42    49    59    62  
   45    46    47    48    43    62  
   44    49    50    51    52    53    59    62    65  
   49    50    51    62  
   46    47    48  
   47    48  
   48  
    0  
   50    51    52    53    54    55    59    60    62    65    66  
   51    52    53    59    62    65  
   52    53    54    57    74    55    56    59    62    65  
   53    54    55    62  
   54    57    58    61    71    74    55    56    59    60    62  
   57    58    61    63    74    55    56    59    60    62    65  
   56    75    59    57    61    63    68    71    74  
   61    71    74  
   58    61    63    64    67    71    74    59    60    62  
   61    63    74    59  
   60    62    65    66    61  
   62    65  
   63    64    67    68    71    74    75    69  
   65    66  
   64    67    68    71    74    72    69    70  
   67    68    74    69  
   66  
    0  
   68    71    74    75    72    73    79    69    70  
   71    74    75    76    77    78    72    73    79    80    69    70  
   70    71    72  
    0  
   74    75    76    77    78    72    73    79  
   73    79    80    81    82    83    74    75  
   79    80  
   75    76    77    78  
   76    77    78  
   77    78  
   78  
    0  
   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  -0.316400   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   0.417900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.785200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   40   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   41   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   49   4.2000   0.3000  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   50   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   51   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   52   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   53   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   58   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   59   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   62   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   63   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   64   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   65   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   66   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   67   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   68   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   69   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.7500   0.1050   0.625000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   75   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   80   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   82   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   83   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    39   268.000  1.529
   33    42   320.000  1.410
   37    38   340.000  1.080
   37    43   465.000  1.376
   43    44   745.000  1.250
   43    49   270.000  1.512
   49    50   570.000  1.307
   49    51   270.000  1.512
   49    62   268.000  1.529
   51    52   745.000  1.250
   51    53   465.000  1.376
   53    54   380.000  1.444
   53    55   320.000  1.462
   54    57   549.000  1.340
   54    59   320.000  1.462
   57    58   340.000  1.080
   57    61   320.000  1.460
   61    63   469.000  1.400
   61    74   469.000  1.400
   63    64   367.000  1.080
   63    67   469.000  1.400
   67    68   469.000  1.400
   67    69   450.000  1.364
   68    71   469.000  1.400
   68    72   310.000  1.470
   71    74   469.000  1.400
   71    75   317.000  1.510
   74    55   310.000  1.470
   55    56   570.000  1.229
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   72    73   570.000  1.229
   72    79   214.000  1.327
   79    80   320.000  1.410
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   69    70   553.000  0.945
   59    60   570.000  1.229
   59    62   317.000  1.522
   62    39   268.000  1.529
   62    65   320.000  1.410
   39    40   570.000  1.307
   39    41   340.000  1.090
   65    66   553.000  0.945
   42    45   320.000  1.410
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    39    75.00000  111.63000
   29    33    42    85.00000  114.68000
   33    37    38    35.00000  117.00000
   33    37    43    70.00000  124.00000
   33    39    62    58.35000  112.70000
   33    39    40    50.00000  109.50000
   33    39    41    37.50000  110.70000
   33    42    45    60.00000  109.50000
   37    43    44    65.00000  137.10300
   37    43    49    65.00000  122.18000
   43    37    38    40.00000  120.50800
   43    49    50    85.00000  110.90400
   43    49    51    70.00000  110.12100
   43    49    62    70.00000  112.02700
   49    43    44    85.00000  112.85300
   49    51    52    85.00000  112.85300
   49    51    53    65.00000  122.18000
   49    62    59    63.00000  111.10000
   49    62    39    58.35000  112.70000
   49    62    65    50.00000  109.50000
   51    49    50    85.00000  110.90400
   51    53    54    70.00000  117.34000
   51    53    55    60.00000  125.92000
   53    51    52    65.00000  137.10300
   53    54    57    70.00000  123.01800
   53    54    59    65.00000  118.96000
   53    55    74    65.00000  117.02400
   53    55    56    80.00000  123.72100
   54    57    58    35.00000  120.00000
   54    57    61    60.00000  123.20500
   54    59    60    80.00000  123.72100
   54    59    62    65.00000  118.62400
   57    61    63    60.00000  120.93500
   57    61    74    60.00000  120.93500
   61    57    58    40.00000  117.26300
   61    63    64    35.00000  120.00000
   61    63    67    63.00000  120.00000
   61    74    71    63.00000  120.00000
   61    74    55    60.00000  119.52600
   63    67    68    63.00000  120.00000
   63    67    69    70.00000  120.00000
   67    63    64    35.00000  120.00000
   67    68    71    63.00000  120.00000
   67    68    72    60.00000  119.52600
   67    69    70    35.00000  113.00000
   68    71    74    63.00000  120.00000
   68    71    75    70.00000  120.00000
   68    72    73    75.00000  123.78400
   68    72    79    81.00000  111.40000
   71    74    55    60.00000  119.52600
   71    75    76    35.00000  109.50000
   71    75    77    35.00000  109.50000
   71    75    78    35.00000  109.50000
   74    61    63    63.00000  120.00000
   74    55    56    75.00000  123.78400
   55    53    54    65.00000  118.96000
   75    71    74    70.00000  120.00000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   72    68    71    60.00000  119.52600
   72    79    80    83.00000  116.90000
   79    72    73    83.00000  123.40000
   79    80    81    35.00000  109.50000
   79    80    82    35.00000  109.50000
   79    80    83    35.00000  109.50000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   69    67    68    70.00000  120.00000
   59    54    57    65.00000  118.96000
   59    62    39    63.00000  111.10000
   59    62    65    90.00000  109.61100
   62    49    50    50.00000  109.50000
   62    49    51    70.00000  112.02700
   62    59    60    80.00000  120.40000
   62    39    40    50.00000  109.50000
   62    39    41    37.50000  110.70000
   62    65    66    55.00000  108.50000
   39    33    37    70.00000  112.02700
   41    39    40    45.00000  125.66300
   65    62    39    50.00000  109.50000
   42    33    37    85.00000  110.90400
   42    33    39    50.00000  109.50000
   42    45    46    35.00000  109.50000
   42    45    47    35.00000  109.50000
   42    45    48    35.00000  109.50000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   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
   24    29    33    42   0.13850  1.0 1.0
   24    29    33    42  -1.34450 -1.0 2.0
   24    29    33    42   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.00000  1.0 1.0
   29    33    37    43   0.42700  1.0 1.0
   29    33    37    43  -0.70350 -1.0 2.0
   29    33    37    43  -0.43150  1.0 3.0
   29    33    39    62   0.44750  1.0 1.0
   29    33    39    62  -0.17800 -1.0 2.0
   29    33    39    62   0.20200  1.0 3.0
   29    33    39    40   0.56750  1.0 1.0
   29    33    39    40  -0.07550 -1.0 2.0
   29    33    39    40   0.20000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    42    45   0.14700  1.0 1.0
   29    33    42    45  -1.16150 -1.0 2.0
   29    33    42    45   0.48700  1.0 3.0
   33    37    43    44   7.00000 -1.0 2.0
   33    37    43    49   7.00000 -1.0 2.0
   33    42    45    46   0.37050  1.0 3.0
   33    42    45    47   0.37050  1.0 3.0
   33    42    45    48   0.37050  1.0 3.0
   37    33    39    62   0.34400  1.0 1.0
   37    33    39    62   0.09450 -1.0 2.0
   37    33    39    62   0.11100  1.0 3.0
   37    33    39    40   0.61850  1.0 1.0
   37    33    39    40  -0.22750 -1.0 2.0
   37    33    39    40   0.15300  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    42    45  -0.77900  1.0 1.0
   37    33    42    45  -0.36900 -1.0 2.0
   37    33    42    45   0.40400  1.0 3.0
   37    43    49    50   0.39000  1.0 1.0
   37    43    49    50  -0.05800 -1.0 2.0
   37    43    49    50  -0.55150  1.0 3.0
   37    43    49    51  -0.28300  1.0 1.0
   37    43    49    51   0.26700 -1.0 2.0
   37    43    49    51  -0.63300  1.0 3.0
   37    43   -49    62   0.09850  1.0 1.0
   37    43   -49    62   0.15250 -1.0 2.0
   37    43   -49    62  -0.50650  1.0 3.0
   38    37    43    44   7.00000 -1.0 2.0
   38    37    43    49   7.00000 -1.0 2.0
   43    49    51    52   0.09700  1.0 1.0
   43    49    51    52   0.15600 -1.0 2.0
   43    49    51    52  -0.50800  1.0 3.0
   43    49    51    53  -0.28300  1.0 1.0
   43    49    51    53   0.26700 -1.0 2.0
   43    49    51    53  -0.63300  1.0 3.0
   43    49    62    59  -0.98800  1.0 1.0
   43    49    62    59   0.48800 -1.0 2.0
   43    49    62    59   0.76800  1.0 3.0
   43    49    62    39   0.34400  1.0 1.0
   43    49    62    39   0.09450 -1.0 2.0
   43    49    62    39   0.11100  1.0 3.0
   43    49    62    65   1.05650  1.0 1.0
   43    49    62    65   0.15600 -1.0 2.0
   43    49    62    65   0.53150  1.0 3.0
   44    43    49    50   0.09700  1.0 1.0
   44    43    49    50   0.15600 -1.0 2.0
   44    43    49    50  -0.50800  1.0 3.0
   44    43    49    51   0.09700  1.0 1.0
   44    43    49    51   0.15600 -1.0 2.0
   44    43    49    51  -0.50800  1.0 3.0
   44    43    49    62   0.09700  1.0 1.0
   44    43    49    62   0.15600 -1.0 2.0
   44    43    49    62  -0.50800  1.0 3.0
   49    51    53    54   7.00000 -1.0 2.0
   49    51    53    55   7.00000 -1.0 2.0
   49    62   -39    33   0.56750  1.0 1.0
   49    62   -39    33  -0.07550 -1.0 2.0
   49    62   -39    33   0.20000  1.0 3.0
   49    62    39    40   0.62750  1.0 1.0
   49    62    39    40  -0.30950 -1.0 2.0
   49    62    39    40   0.27300  1.0 3.0
   49    62    39    41   0.15000  1.0 3.0
   49    62    65    66  -0.11600  1.0 1.0
   49    62    65    66  -0.09450 -1.0 2.0
   49    62    65    66   0.21250  1.0 3.0
   50    49    51    52   0.09700  1.0 1.0
   50    49    51    52   0.15600 -1.0 2.0
   50    49    51    52  -0.50800  1.0 3.0
   50    49    51    53   0.39000  1.0 1.0
   50    49    51    53  -0.05800 -1.0 2.0
   50    49    51    53  -0.55150  1.0 3.0
   50    49    62    59  -0.09450  1.0 1.0
   50    49    62    59  -1.12950 -1.0 2.0
   50    49    62    59   0.54000  1.0 3.0
   50    49    62    39   0.62750  1.0 1.0
   50    49    62    39  -0.30950 -1.0 2.0
   50    49    62    39   0.27300  1.0 3.0
   50    49    62    65   3.69350  1.0 1.0
   50    49    62    65  -1.82950 -1.0 2.0
   51    49    62    59  -0.98800  1.0 1.0
   51    49    62    59   0.48800 -1.0 2.0
   51    49    62    59   0.76800  1.0 3.0
   51    49    62    39   0.34400  1.0 1.0
   51    49    62    39   0.09450 -1.0 2.0
   51    49    62    39   0.11100  1.0 3.0
   51    49    62    65   1.05650  1.0 1.0
   51    49    62    65   0.15600 -1.0 2.0
   51    49    62    65   0.53150  1.0 3.0
   51    53    54    57   0.28850  1.0 1.0
   51    53    54    57   2.61350 -1.0 2.0
   51    53    54    57   0.78400  1.0 3.0
   51    53   -54    59  -0.18600  1.0 3.0
   51    53    55    74  -1.65800  1.0 1.0
   51    53    55    74   0.77650 -1.0 2.0
   51    53    55    56   1.00000 -1.0 2.0
   52    51    53    54   7.00000 -1.0 2.0
   52    51    53    55   7.00000 -1.0 2.0
   53    54    57    58   7.00000 -1.0 2.0
   53    54    57    61   7.00000 -1.0 2.0
   53    54    59    60   1.00000 -1.0 2.0
   53    54    59    62  -0.33500  1.0 1.0
   53    54    59    62   1.06600 -1.0 2.0
   53    54    59    62  -0.14000  1.0 3.0
   54    53    55    74  -1.65800  1.0 1.0
   54    53    55    74   0.77650 -1.0 2.0
   54    53    55    56   1.00000 -1.0 2.0
   54    57    61    63   0.15800  1.0 1.0
   54    57    61    63   1.85350 -1.0 2.0
   54    57    61    63  -0.48700  1.0 3.0
   54    57   -61    74   0.15800  1.0 1.0
   54    57   -61    74   1.85350 -1.0 2.0
   54    57   -61    74  -0.48700  1.0 3.0
   54    59   -62    49   0.65300  1.0 1.0
   54    59   -62    49  -0.03850 -1.0 2.0
   54    59   -62    49   0.33900  1.0 3.0
   54    59    62    39   0.65300  1.0 1.0
   54    59    62    39  -0.03850 -1.0 2.0
   54    59    62    39   0.33900  1.0 3.0
   54    59    62    65   0.65300  1.0 1.0
   54    59    62    65  -0.03850 -1.0 2.0
   54    59    62    65   0.33900  1.0 3.0
   57    54    59    60   1.00000 -1.0 2.0
   57    54    59    62  -0.33500  1.0 1.0
   57    54    59    62   1.06600 -1.0 2.0
   57    54    59    62  -0.14000  1.0 3.0
   57    61    63    64   3.62500 -1.0 2.0
   57    61    63    67   3.62500 -1.0 2.0
   57    61    74    71   3.62500 -1.0 2.0
   57    61    74    55   3.62500 -1.0 2.0
   58    57    61    63   0.56550  1.0 3.0
   58    57    61    74   0.56550  1.0 3.0
   61    63    67    68   3.62500 -1.0 2.0
   61    63    67    69   3.62500 -1.0 2.0
   61    74   -55    53  -0.11500  1.0 1.0
   61    74   -55    53   1.10450 -1.0 2.0
   61    74   -55    53  -0.48050  1.0 3.0
   61    74    55    56   1.05000 -1.0 2.0
   63    61    74    71   3.62500 -1.0 2.0
   63    61    74    55   3.62500 -1.0 2.0
   63    67   -68    71   3.62500 -1.0 2.0
   63    67    68    72   3.62500 -1.0 2.0
   63    67    69    70   0.84100 -1.0 2.0
   64    63    67    68   3.62500 -1.0 2.0
   64    63    67    69   3.62500 -1.0 2.0
   67    68    71    74   3.62500 -1.0 2.0
   67    68    71    75   3.62500 -1.0 2.0
   67    68    72    73   1.05000 -1.0 2.0
   67    68    72    79   0.98750 -1.0 2.0
   68    67    69    70   0.84100 -1.0 2.0
   68    71   -74    61   3.62500 -1.0 2.0
   68    71    74    55   3.62500 -1.0 2.0
   68    71    75    76   0.00000  1.0 1.0
   68    71    75    77   0.00000  1.0 1.0
   68    71    75    78   0.00000  1.0 1.0
   68    72    79    80   0.59950  1.0 1.0
   68    72    79    80   3.24850 -1.0 2.0
   71    68    72    73   1.05000 -1.0 2.0
   71    68    72    79   0.98750 -1.0 2.0
   71    74    55    53  -0.11500  1.0 1.0
   71    74    55    53   1.10450 -1.0 2.0
   71    74    55    53  -0.48050  1.0 3.0
   71    74    55    56   1.05000 -1.0 2.0
   74    61    63    64   3.62500 -1.0 2.0
   74    61   -63    67   3.62500 -1.0 2.0
   74    71    75    76   0.00000  1.0 1.0
   74    71    75    77   0.00000  1.0 1.0
   74    71    75    78   0.00000  1.0 1.0
   55    53   -54    57  -0.18600  1.0 3.0
   55    53    54    59   1.08500 -1.0 2.0
   75    71    74    61   3.62500 -1.0 2.0
   75    71    74    55   3.62500 -1.0 2.0
   72    68    71    74   3.62500 -1.0 2.0
   72    68    71    75   3.62500 -1.0 2.0
   72    79    80    81   0.08050  1.0 3.0
   72    79    80    82   0.08050  1.0 3.0
   72    79    80    83   0.08050  1.0 3.0
   73    72    79    80   3.00000 -1.0 2.0
   69    67    68    71   3.62500 -1.0 2.0
   69    67    68    72   3.62500 -1.0 2.0
   59    54    57    58   7.00000 -1.0 2.0
   59    54    57    61   7.00000 -1.0 2.0
   59    62    39    33  -0.95700  1.0 1.0
   59    62    39    33  -0.18200 -1.0 2.0
   59    62    39    33   0.29450  1.0 3.0
   59    62    39    40  -0.09450  1.0 1.0
   59    62    39    40  -1.12950 -1.0 2.0
   59    62    39    40   0.54000  1.0 3.0
   59    62    39    41  -0.11250  1.0 3.0
   59    62    65    66   0.91850  1.0 1.0
   59    62    65    66   0.57950  1.0 3.0
   60    59    62    49   0.30150 -1.0 2.0
   60    59    62    39   0.30150 -1.0 2.0
   60    59    62    65   0.30150 -1.0 2.0
   62    49    51    52   0.09700  1.0 1.0
   62    49    51    52   0.15600 -1.0 2.0
   62    49    51    52  -0.50800  1.0 3.0
   62    49   -51    53   0.09850  1.0 1.0
   62    49   -51    53   0.15250 -1.0 2.0
   62    49   -51    53  -0.50650  1.0 3.0
   39    33    37    38   0.00000  1.0 1.0
   39    33   -37    43   0.09850  1.0 1.0
   39    33   -37    43   0.15250 -1.0 2.0
   39    33   -37    43  -0.50650  1.0 3.0
   39    33    42    45   0.06250  1.0 1.0
   39    33    42    45  -0.01100 -1.0 2.0
   39    33    42    45   0.28050  1.0 3.0
   39    62    65    66  -0.11600  1.0 1.0
   39    62    65    66  -0.09450 -1.0 2.0
   39    62    65    66   0.21250  1.0 3.0
   65    62    39    33   0.86500  1.0 1.0
   65    62    39    33  -0.17500 -1.0 2.0
   65    62    39    33   0.20800  1.0 3.0
   65    62    39    40   3.69350  1.0 1.0
   65    62    39    40  -1.82950 -1.0 2.0
   65    62    39    41   0.23400  1.0 3.0
   42    33    37    38   0.00000  1.0 1.0
   42    33    37    43   0.39000  1.0 1.0
   42    33    37    43  -0.05800 -1.0 2.0
   42    33    37    43  -0.55150  1.0 3.0
   42    33    39    62   0.62750  1.0 1.0
   42    33    39    62  -0.30950 -1.0 2.0
   42    33    39    62   0.27300  1.0 3.0
   42    33    39    40   1.11900  1.0 1.0
   42    33    39    40  -1.16350 -1.0 2.0
   42    33    39    40  -0.34150  1.0 3.0
   42    33    39    41   0.23400  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
   33    38    37    43   1.10000 -1.0 2.0
   49    44    43    37   1.10000 -1.0 2.0
   49    52    51    53   1.10000 -1.0 2.0
   54    55    53    51   1.10000 -1.0 2.0
   53    59    54    57   1.10000 -1.0 2.0
   61    58    57    54   1.10000 -1.0 2.0
   63    74    61    57   4.00000 -1.0 2.0
   67    64    63    61   1.10000 -1.0 2.0
   68    69    67    63   4.00000 -1.0 2.0
   71    72    68    67   4.00000 -1.0 2.0
   74    75    71    68   4.00000 -1.0 2.0
   71    55    74    61   4.00000 -1.0 2.0
   53    74    55    56  10.50000 -1.0 2.0
   68    79    72    73  10.50000 -1.0 2.0
   54    62    59    60  10.50000 -1.0 2.0
END
