* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    159    252     473
    1     0 S   NP   _N1_     1    28.85460    96.86098   -23.89704
    2     1 S   H    _HN1     2     1.02830    44.44143  -178.86495
    3     1 S   H    _H1_     3     1.02785   108.05051   -81.45106
    4     1 S   H    _H2_     4     1.02949    64.87244    20.86568
    5     1 S   CT   _CA1     5     1.50112   138.36007   113.84837
    6     5 S   HC   _HA1     6     1.09572   105.19451   102.93978
    7     5 S   CO3  _C1_     7     1.53792   112.47687   -17.30156
    8     7 S   O2Z  _O11     8     1.26373   115.00615   -42.07188
    9     7 S   O2Z  _O12     9     1.26240   114.95003   137.07986
   10     5 S   CT   _CB1    10     1.53084   107.42869  -139.05112
   11    10 S   HC   HB11    11     1.09832   109.39035   -49.54369
   12    10 S   HC   HB12    12     1.09813   110.43846    67.07178
   13    10 S   CT   _CG1    13     1.52990   112.59964  -170.51763
   14    13 S   HC   HG11    14     1.09580   110.63248   -65.52822
   15    13 S   HC   HG12    15     1.09670   109.78709    53.70392
   16    13 S   C    _CD1    16     1.51791   112.23661   174.17651
   17    16 S   O    _OE1    17     1.22742   123.30379     7.01123
   18    16 S   N    _N2_    18     1.38689   111.66727  -173.12328
   19    18 S   H    _HN2    19     1.01583   118.98440     1.83750
   20    18 S   CT1  _CA2    20     1.46097   123.23875   177.60396
   21    20 S   HC   _HA2    21     1.09588   108.95279     2.48049
   22    20 S   C    _C2_    22     1.53534   109.43887  -112.60761
   23    22 S   O    _O2_    23     1.23087   122.16322  -151.65912
   24    20 S   CT   _CB2    32     1.53298   111.49425   124.37228
   25    24 S   HC   HB21    33     1.09568   110.15485    52.93738
   26    24 S   HC   HB22    34     1.09364   109.96125   172.17271
   27    22 S   N    _N3_    24     1.38263   113.80297    36.11341
   28    27 S   H    _HN3    25     1.01591   119.59547    -3.78745
   29    24 S   S    _SG2    35     1.82696   111.35358   -68.41227
   30    27 S   CT   _CA3    26     1.45288   123.22027   176.74948
   31    30 S   HC   HA31    27     1.09552   107.55715   -63.22697
   32    30 S   HC   HA32    28     1.09556   107.92572    53.20190
   33    29 S   CT   _C23    36     1.84149   100.41667   166.20313
   34    33 S   HC   _H3_    37     1.09695   105.92540   -58.30076
   35    30 S   CO3  _C3_    29     1.52961   114.06479   175.17598
   36    35 S   O2Z  _O31    30     1.26376   116.05327    -0.11014
   37    35 S   O2Z  _O32    31     1.26424   114.41893   179.93147
   38    33 S   CT   _C21    38     1.53135   107.10277  -172.47705
   39    38 S   HC   _H46    39     1.09537   112.23069   -63.97728
   40    38 S   HC   _H47    40     1.09432   111.17332   175.22722
   41    38 S   HC   _H48    41     1.09656   111.11209    56.85754
   42    33 S   CT   _C22    42     1.54428   113.83794    60.71737
   43    42 S   HC   _H49    43     1.09717   109.52763   -55.91196
   44    42 S   CO4  _C11    44     1.52286   113.70109    64.37042
   45    44 S   O    _O24    45     1.22377   124.52539    87.38818
   46    42 S   CT   _C20    81     1.53371   112.05205  -171.60525
   47    46 S   HC   _H43    82     1.09455   112.30593   -66.30663
   48    46 S   HC   _H44    83     1.09610   110.36384   174.45172
   49    46 S   HC   _H45    84     1.09489   110.86141    55.02326
   50    44 S   OS   _O26    46     1.36492   109.77544   -94.24540
   51    50 S   CT   _C16    47     1.46113   118.31210  -173.82467
   52    51 S   HC   _H36    48     1.09678   107.91256   -26.01808
   53    51 S   CT   _C13    49     1.54386   105.71771    91.59747
   54    53 S   HC   _H33    50     1.10310   105.75363   -36.21839
   55    51 S   CT   _C17    69     1.54172   107.75663  -142.72025
   56    53 S   CM   _C6_    51     1.49190   120.80570  -152.82133
   57    55 S   CT   _C19    70     1.54211   112.33402   172.90973
   58    57 S   HC   _H40    71     1.09076   113.41046    60.65848
   59    57 S   HC   _H41    72     1.09696   110.58861   -59.53224
   60    57 S   HC   _H42    73     1.09660   111.62427  -178.00737
   61    56 S   CO4  _C8_    52     1.48344   106.73735  -163.85560
   62    61 S   O    _O22    53     1.21693   127.26537  -165.91336
   63    56 S   CM   _C10    78     1.33482   131.44669    16.42696
   64    63 S   HC   _H30    79     1.08409   121.54915     0.20271
   65    63 S   HC   _H31    80     1.08551   121.44772   179.93147
   66    61 S   OS   _O25    54     1.36983   106.61246    12.37212
   67    53 S   CT   _C15    55     1.52740   119.90627    82.28984
   68    67 S   HC   _H35    56     1.09459   112.17901   -73.68937
   69    67 S   CO4  _C9_    57     1.53610   118.65088    55.26803
   70    69 S   O    _O23    58     1.23536   121.61804   104.10013
   71    69 S   CT   _C14    59     1.52397   119.40543   -79.59990
   72    71 S   HC   _H34    60     1.09835   106.78445   152.74991
   73    71 S   CT   _C12    61     1.52958   112.36412    33.00964
   74    73 S   HC   _H32    62     1.09876   107.53885   -75.09184
   75    71 S   CT   _C18    74     1.53062   108.00150   -91.38705
   76    75 S   HC   _H37    75     1.09570   111.31795    66.11310
   77    75 S   HC   _H38    76     1.09579   110.82115   -53.19339
   78    75 S   HC   _H39    77     1.09410   111.50269  -172.98770
   79    73 S   CM   _C5_    63     1.50675   114.86929   168.12962
   80    79 S   HC   _H29    64     1.08238   122.91372    43.25229
   81    79 S   CM   _C4_    65     1.33438   114.61665  -142.51182
   82    81 S   HC   _H28    66     1.07546   128.72813  -175.48798
   83    81 S   CO4  _C7_    67     1.47065   105.58024     3.68902
   84    83 S   O    _O21    68     1.22212   122.75935  -171.77930
  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
  14   8   2   1   1   7   3   2   1   9   7  10   3   4   2   1
   1  10  22   8  17   8  18   9  10   4   3   2   8   3   4   1
   1   5   7   3  10   4  11   7  11   5   4   2   1   1   5   3
   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    42    43    44    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    50    46    47    48    49  
   38    39    40    41    42    43    44    46  
   36    37  
   37  
    0  
   39    40    41    42    43    44    46  
   40    41    42  
   41    42  
   42  
   43    44    45    50    51    46    47    48    49  
   44    45    50    46    47    48    49  
   45    50    51    52    53    55    46    47    48    49  
   50    51    46  
   47    48    49    50  
   48    49  
   49  
    0  
   51    52    53    54    56    67    73    83    55    57  
   52    53    54    56    61    66    67    68    69    71    73    74    79    81    83    84    55    57    58    59    60    63  
   53    54    56    67    73    83    55    57  
   54    56    61    62    66    67    68    69    70    71    73    83    55    57    63    64    65  
   56    61    66    67    68    69    55    63  
   57    58    59    60    75    56    67    69    71    72    73    74    79    80    81    82    83    84  
   61    62    66    67    68    69    63    64    65  
   58    59    60    71    73    74    79    81    83    84  
   59    60    73    83  
   60    73    83  
   73    83  
   62    66    67    68    69    63    64    65  
   66    67    63  
   64    65    66    67  
   65  
    0  
   67    68    69    70    71  
   68    69    70    71    72    73    75  
   69    70    71  
   70    71    72    73    74    79    75    76    77    78  
   71    72    73    75  
   72    73    74    79    80    81    83    75    76    77    78  
   73    74    79    75    76    77    78  
   74    79    80    81    82    83    84    75    76    77    78  
   79    80    81    83    75  
   76    77    78    79  
   77    78  
   78  
    0  
   80    81    82    83    84  
   81    82    83  
   82    83    84  
   83    84  
   84  
    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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   44   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   51   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   56   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   67   3.5000   0.0660   0.268000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   69   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   70   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   71   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.180000   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   82   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   83   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   84   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
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   268.000  1.529
   33    42   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   340.000  1.090
   42    44   317.000  1.522
   42    46   268.000  1.529
   44    45   570.000  1.229
   44    50   214.000  1.327
   50    51   320.000  1.410
   51    52   340.000  1.090
   51    53   268.000  1.529
   51    55   268.000  1.529
   53    54   340.000  1.090
   53    56   317.000  1.510
   53    67   268.000  1.529
   56    61   320.000  1.462
   56    63   549.000  1.340
   61    62   570.000  1.229
   61    66   214.000  1.327
   66    67   320.000  1.410
   67    68   340.000  1.090
   67    69   317.000  1.522
   69    70   570.000  1.229
   69    71   317.000  1.522
   71    72   340.000  1.090
   71    73   268.000  1.529
   71    75   268.000  1.529
   73    74   340.000  1.090
   73    79   317.000  1.510
   73    55   268.000  1.529
   79    80   340.000  1.080
   79    81   549.000  1.340
   81    82   340.000  1.080
   81    83   320.000  1.462
   83    84   570.000  1.229
   83    55   317.000  1.522
   55    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   340.000  1.090
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   63    64   340.000  1.080
   63    65   340.000  1.080
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   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  111.63000
   29    33    42    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    44    63.00000  111.10000
   33    42    46    58.35000  112.70000
   38    33    34    37.50000  110.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    34    37.50000  110.70000
   42    33    38    58.35000  112.70000
   42    44    45    80.00000  120.40000
   42    44    50    81.00000  111.40000
   42    46    47    37.50000  110.70000
   42    46    48    37.50000  110.70000
   42    46    49    37.50000  110.70000
   44    42    43    35.00000  109.50000
   44    50    51    83.00000  116.90000
   50    44    45    83.00000  123.40000
   50    51    52    35.00000  109.50000
   50    51    53    50.00000  109.50000
   50    51    55    50.00000  109.50000
   51    53    54    37.50000  110.70000
   51    53    56    70.00000  112.02700
   51    53    67    58.35000  112.70000
   51    55    73    58.35000  112.70000
   51    55    83    63.00000  111.10000
   51    55    57    58.35000  112.70000
   53    51    52    37.50000  110.70000
   53    56    61    65.00000  116.34900
   53    56    63    70.00000  124.00000
   53    67    66    50.00000  109.50000
   53    67    68    37.50000  110.70000
   53    67    69    63.00000  111.10000
   56    53    54    35.00000  109.50000
   56    61    62    80.00000  123.72100
   56    61    66    90.00000  111.29400
   56    63    64    35.00000  120.00000
   56    63    65    35.00000  120.00000
   61    66    67    83.00000  116.90000
   66    61    62    83.00000  123.40000
   66    67    68    35.00000  109.50000
   66    67    69    90.00000  108.74100
   67    53    54    37.50000  110.70000
   67    53    56    70.00000  112.02700
   67    69    70    80.00000  120.40000
   67    69    71    70.00000  116.00000
   69    67    68    35.00000  109.50000
   69    71    72    35.00000  109.50000
   69    71    73    63.00000  111.10000
   69    71    75    63.00000  111.10000
   71    69    70    80.00000  120.40000
   71    73    74    37.50000  110.70000
   71    73    79    70.00000  112.02700
   71    73    55    58.35000  112.70000
   71    75    76    37.50000  110.70000
   71    75    77    37.50000  110.70000
   71    75    78    37.50000  110.70000
   73    71    72    37.50000  110.70000
   73    79    80    35.00000  117.00000
   73    79    81    70.00000  124.00000
   73    55    83    63.00000  111.10000
   73    55    57    58.35000  112.70000
   79    73    74    35.00000  109.50000
   79    81    82    35.00000  120.00000
   79    81    83    65.00000  118.96000
   81    79    80    35.00000  120.00000
   81    83    84    80.00000  123.72100
   81    83    55    65.00000  118.62400
   83    81    82    40.00000  117.72500
   83    55    57    63.00000  111.10000
   55    51    52    37.50000  110.70000
   55    51    53    58.35000  112.70000
   55    73    74    37.50000  110.70000
   55    73    79    70.00000  112.02700
   55    83    84    80.00000  120.40000
   55    57    58    37.50000  110.70000
   55    57    59    37.50000  110.70000
   55    57    60    37.50000  110.70000
   59    57    58    33.00000  107.80000
   60    57    58    33.00000  107.80000
   60    57    59    33.00000  107.80000
   75    71    72    37.50000  110.70000
   75    71    73    58.35000  112.70000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   63    56    61    65.00000  118.96000
   65    63    64    35.00000  117.00000
   46    42    43    37.50000  110.70000
   46    42    44    63.00000  111.10000
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   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    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.56750  1.0 1.0
   29    33    42    44  -0.07550 -1.0 2.0
   29    33    42    44   0.20000  1.0 3.0
   29    33    42    46   0.44750  1.0 1.0
   29    33    42    46  -0.17800 -1.0 2.0
   29    33    42    46   0.20200  1.0 3.0
   33    42    44    45   0.30150 -1.0 2.0
   33    42    44    50   0.36750  1.0 3.0
   33    42    46    47   0.15000  1.0 3.0
   33    42    46    48   0.15000  1.0 3.0
   33    42    46    49   0.15000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    42    43   0.15000  1.0 3.0
   34    33    42    44  -0.11250  1.0 3.0
   34    33    42    46   0.15000  1.0 3.0
   38    33    42    43   0.15000  1.0 3.0
   38    33    42    44  -0.95700  1.0 1.0
   38    33    42    44  -0.18200 -1.0 2.0
   38    33    42    44   0.29450  1.0 3.0
   38    33    42    46   0.56750  1.0 1.0
   38    33    42    46  -0.07550 -1.0 2.0
   38    33    42    46   0.20000  1.0 3.0
   42    33    38    39   0.15000  1.0 3.0
   42    33    38    40   0.15000  1.0 3.0
   42    33    38    41   0.15000  1.0 3.0
   42    44    50    51   1.63150  1.0 1.0
   42    44    50    51   2.92000 -1.0 2.0
   43    42    44    45   0.00000  1.0 1.0
   43    42    44    50   0.00000  1.0 1.0
   43    42    46    47   0.15000  1.0 3.0
   43    42    46    48   0.15000  1.0 3.0
   43    42    46    49   0.15000  1.0 3.0
   44    42    46    47  -0.11250  1.0 3.0
   44    42    46    48  -0.11250  1.0 3.0
   44    42    46    49  -0.11250  1.0 3.0
   44    50    51    52   0.08050  1.0 3.0
   44    50    51    53  -0.25900  1.0 1.0
   44    50    51    53  -0.47000 -1.0 2.0
   44    50    51    53   0.11750  1.0 3.0
   44    50    51    55  -0.25900  1.0 1.0
   44    50    51    55  -0.47000 -1.0 2.0
   44    50    51    55   0.11750  1.0 3.0
   45    44    50    51   3.00000 -1.0 2.0
   50    51    53    54   0.23400  1.0 3.0
   50    51    53    56   0.61850  1.0 1.0
   50    51    53    56  -0.22750 -1.0 2.0
   50    51    53    56   0.15300  1.0 3.0
   50    51    53    67   0.62750  1.0 1.0
   50    51    53    67  -0.30950 -1.0 2.0
   50    51    53    67   0.27300  1.0 3.0
   50    51    55    73   0.62750  1.0 1.0
   50    51    55    73  -0.30950 -1.0 2.0
   50    51    55    73   0.27300  1.0 3.0
   50    51    55    83  -0.09450  1.0 1.0
   50    51    55    83  -1.12950 -1.0 2.0
   50    51    55    83   0.54000  1.0 3.0
   50    51    55    57   0.62750  1.0 1.0
   50    51    55    57  -0.30950 -1.0 2.0
   50    51    55    57   0.27300  1.0 3.0
   51    53    56    61   0.09700  1.0 1.0
   51    53    56    61   0.15600 -1.0 2.0
   51    53    56    61  -0.50800  1.0 3.0
   51    53    56    63   0.09850  1.0 1.0
   51    53    56    63   0.15250 -1.0 2.0
   51    53    56    63  -0.50650  1.0 3.0
   51    53    67    66   0.62750  1.0 1.0
   51    53    67    66  -0.30950 -1.0 2.0
   51    53    67    66   0.27300  1.0 3.0
   51    53    67    68   0.15000  1.0 3.0
   51    53    67    69  -0.95700  1.0 1.0
   51    53    67    69  -0.18200 -1.0 2.0
   51    53    67    69   0.29450  1.0 3.0
   51    55    57    58   0.15000  1.0 3.0
   51    55    57    59   0.15000  1.0 3.0
   51    55    57    60   0.15000  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    56   0.15000  1.0 3.0
   52    51    53    67   0.15000  1.0 3.0
   52    51    55    73   0.15000  1.0 3.0
   52    51    55    83  -0.11250  1.0 3.0
   52    51    55    57   0.15000  1.0 3.0
   53    51    55    73   0.56750  1.0 1.0
   53    51    55    73  -0.07550 -1.0 2.0
   53    51    55    73   0.20000  1.0 3.0
   53    51    55    83  -0.95700  1.0 1.0
   53    51    55    83  -0.18200 -1.0 2.0
   53    51    55    83   0.29450  1.0 3.0
   53    51    55    57   0.56750  1.0 1.0
   53    51    55    57  -0.07550 -1.0 2.0
   53    51    55    57   0.20000  1.0 3.0
   53    56    61    62  -0.64400  1.0 1.0
   53    56    61    62   0.26850 -1.0 2.0
   53    56   -61    66  -0.15000  1.0 1.0
   53    56   -61    66   0.89550 -1.0 2.0
   53    56   -61    66  -0.06900  1.0 3.0
   53    56    63    64   7.00000 -1.0 2.0
   53    56    63    65   7.00000 -1.0 2.0
   53    67    69    70   0.30150 -1.0 2.0
   53    67    69    71   0.60050  1.0 1.0
   53    67    69    71   0.05600 -1.0 2.0
   53    67    69    71   0.26150  1.0 3.0
   54    53    56    61   0.15000  1.0 3.0
   54    53    56    63   0.00000  1.0 1.0
   54    53    67    66   0.23400  1.0 3.0
   54    53    67    68   0.15000  1.0 3.0
   54    53    67    69  -0.11250  1.0 3.0
   56    53   -67    66   0.61850  1.0 1.0
   56    53   -67    66  -0.22750 -1.0 2.0
   56    53   -67    66   0.15300  1.0 3.0
   56    53    67    68   0.15000  1.0 3.0
   56    53    67    69  -0.98800  1.0 1.0
   56    53    67    69   0.48800 -1.0 2.0
   56    53    67    69   0.76800  1.0 3.0
   56    61   -66    67   2.00000 -1.0 2.0
   61    56    63    64   7.00000 -1.0 2.0
   61    56    63    65   7.00000 -1.0 2.0
   61    66   -67    53  -0.25900  1.0 1.0
   61    66   -67    53  -0.47000 -1.0 2.0
   61    66   -67    53   0.11750  1.0 3.0
   61    66    67    68   0.08050  1.0 3.0
   61    66    67    69  -1.80650  1.0 1.0
   61    66    67    69   0.63900 -1.0 2.0
   61    66    67    69   0.03650  1.0 3.0
   62    61    66    67   3.00000 -1.0 2.0
   66    67    69    70   0.30150 -1.0 2.0
   66    67    69    71   0.55300  1.0 1.0
   66    67    69    71   1.25850 -1.0 2.0
   66    67    69    71  -0.23600  1.0 3.0
   67    53   -56    61   0.09700  1.0 1.0
   67    53   -56    61   0.15600 -1.0 2.0
   67    53   -56    61  -0.50800  1.0 3.0
   67    53    56    63   0.09850  1.0 1.0
   67    53    56    63   0.15250 -1.0 2.0
   67    53    56    63  -0.50650  1.0 3.0
   67    69    71    72   0.00000  1.0 1.0
   67    69    71    73   0.60050  1.0 1.0
   67    69    71    73   0.05600 -1.0 2.0
   67    69    71    73   0.26150  1.0 3.0
   67    69    71    75   0.60050  1.0 1.0
   67    69    71    75   0.05600 -1.0 2.0
   67    69    71    75   0.26150  1.0 3.0
   68    67    69    70   0.00000  1.0 1.0
   68    67    69    71   0.00000  1.0 1.0
   69    71    73    74  -0.11250  1.0 3.0
   69    71    73    79  -0.98800  1.0 1.0
   69    71    73    79   0.48800 -1.0 2.0
   69    71    73    79   0.76800  1.0 3.0
   69    71    73    55  -0.95700  1.0 1.0
   69    71    73    55  -0.18200 -1.0 2.0
   69    71    73    55   0.29450  1.0 3.0
   69    71    75    76  -0.11250  1.0 3.0
   69    71    75    77  -0.11250  1.0 3.0
   69    71    75    78  -0.11250  1.0 3.0
   70    69    71    72   0.00000  1.0 1.0
   70    69    71    73   0.30150 -1.0 2.0
   70    69    71    75   0.30150 -1.0 2.0
   71    73    79    80   0.00000  1.0 1.0
   71    73    79    81   0.09850  1.0 1.0
   71    73    79    81   0.15250 -1.0 2.0
   71    73    79    81  -0.50650  1.0 3.0
   71    73    55    51   0.56750  1.0 1.0
   71    73    55    51  -0.07550 -1.0 2.0
   71    73    55    51   0.20000  1.0 3.0
   71    73    55    83  -0.95700  1.0 1.0
   71    73    55    83  -0.18200 -1.0 2.0
   71    73    55    83   0.29450  1.0 3.0
   71    73    55    57   0.56750  1.0 1.0
   71    73    55    57  -0.07550 -1.0 2.0
   71    73    55    57   0.20000  1.0 3.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    79   0.15000  1.0 3.0
   72    71    73    55   0.15000  1.0 3.0
   72    71    75    76   0.15000  1.0 3.0
   72    71    75    77   0.15000  1.0 3.0
   72    71    75    78   0.15000  1.0 3.0
   73    71    75    76   0.15000  1.0 3.0
   73    71    75    77   0.15000  1.0 3.0
   73    71    75    78   0.15000  1.0 3.0
   73    79    81    82   7.00000 -1.0 2.0
   73    79   -81    83   7.00000 -1.0 2.0
   73    55    57    58   0.15000  1.0 3.0
   73    55    57    59   0.15000  1.0 3.0
   73    55    57    60   0.15000  1.0 3.0
   74    73    79    80   0.33100  1.0 3.0
   74    73    79    81   0.00000  1.0 1.0
   74    73    55    51   0.15000  1.0 3.0
   74    73    55    83  -0.11250  1.0 3.0
   74    73    55    57   0.15000  1.0 3.0
   79    73    55    51   0.34400  1.0 1.0
   79    73    55    51   0.09450 -1.0 2.0
   79    73    55    51   0.11100  1.0 3.0
   79    73   -55    83  -0.98800  1.0 1.0
   79    73   -55    83   0.48800 -1.0 2.0
   79    73   -55    83   0.76800  1.0 3.0
   79    73    55    57   0.34400  1.0 1.0
   79    73    55    57   0.09450 -1.0 2.0
   79    73    55    57   0.11100  1.0 3.0
   79    81    83    84   1.00000 -1.0 2.0
   79    81   -83    55  -0.33500  1.0 1.0
   79    81   -83    55   1.06600 -1.0 2.0
   79    81   -83    55  -0.14000  1.0 3.0
   80    79    81    82   7.00000 -1.0 2.0
   80    79    81    83   7.00000 -1.0 2.0
   81    83    55    51   0.65300  1.0 1.0
   81    83    55    51  -0.03850 -1.0 2.0
   81    83    55    51   0.33900  1.0 3.0
   81    83   -55    73   0.65300  1.0 1.0
   81    83   -55    73  -0.03850 -1.0 2.0
   81    83   -55    73   0.33900  1.0 3.0
   81    83    55    57   0.65300  1.0 1.0
   81    83    55    57  -0.03850 -1.0 2.0
   81    83    55    57   0.33900  1.0 3.0
   82    81    83    84   0.00000  1.0 1.0
   82    81    83    55   0.04550  1.0 1.0
   82    81    83    55   0.83000 -1.0 2.0
   82    81    83    55  -0.04000  1.0 3.0
   83    55    57    58  -0.11250  1.0 3.0
   83    55    57    59  -0.11250  1.0 3.0
   83    55    57    60  -0.11250  1.0 3.0
   84    83    55    51   0.30150 -1.0 2.0
   84    83    55    73   0.30150 -1.0 2.0
   84    83    55    57   0.30150 -1.0 2.0
   55    51    53    54   0.15000  1.0 3.0
   55    51    53    56   0.34400  1.0 1.0
   55    51    53    56   0.09450 -1.0 2.0
   55    51    53    56   0.11100  1.0 3.0
   55    51    53    67   0.56750  1.0 1.0
   55    51    53    67  -0.07550 -1.0 2.0
   55    51    53    67   0.20000  1.0 3.0
   55    73    79    80   0.00000  1.0 1.0
   55    73   -79    81   0.09850  1.0 1.0
   55    73   -79    81   0.15250 -1.0 2.0
   55    73   -79    81  -0.50650  1.0 3.0
   75    71    73    74   0.15000  1.0 3.0
   75    71    73    79   0.34400  1.0 1.0
   75    71    73    79   0.09450 -1.0 2.0
   75    71    73    79   0.11100  1.0 3.0
   75    71    73    55   0.56750  1.0 1.0
   75    71    73    55  -0.07550 -1.0 2.0
   75    71    73    55   0.20000  1.0 3.0
   63    56    61    62   1.00000 -1.0 2.0
   63    56    61    66  -0.56150  1.0 1.0
   63    56    61    66   2.19150 -1.0 2.0
   46    42    44    45   0.30150 -1.0 2.0
   46    42    44    50   0.36750  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
   42    50    44    45  10.50000 -1.0 2.0
   53    61    56    63   1.10000 -1.0 2.0
   56    66    61    62  10.50000 -1.0 2.0
   67    71    69    70  10.50000 -1.0 2.0
   73    80    79    81   1.10000 -1.0 2.0
   83    82    81    79   1.10000 -1.0 2.0
   81    55    83    84  10.50000 -1.0 2.0
   64    65    63    56   1.10000 -1.0 2.0
END
