* LIGAND DATABASE FILE (OPLS2005)
*
001      82    82    145    200     418
    1     0 S   NP   _N1_     1    29.79127    91.14347   -19.25939
    2     1 S   H    _HN1     2     1.03694   133.44257    49.77034
    3     1 S   H    _H1_     3     1.02785    29.10005    76.31424
    4     1 S   H    _H2_     4     1.02722    86.80610   -60.72630
    5     1 S   CT   _CA1     5     1.49829   102.90385  -172.91606
    6     5 S   HC   _HA1     6     1.09625   104.94738    33.96415
    7     5 S   CO3  _C1_     7     1.54011   111.91364   -85.14965
    8     7 S   O2Z  _O11     8     1.26367   115.75220   -71.67033
    9     7 S   O2Z  _O12     9     1.26347   114.49030   106.87517
   10     5 S   CT   _CB1    10     1.52944   107.48115   150.92241
   11    10 S   HC   HB11    11     1.09849   109.82082   -47.31659
   12    10 S   HC   HB12    12     1.09794   110.63586    69.10677
   13    10 S   CT   _CG1    13     1.53061   112.16394  -167.89416
   14    13 S   HC   HG11    14     1.09558   111.27422   -56.71909
   15    13 S   HC   HG12    15     1.09582   110.80223    62.49256
   16    13 S   C    _CD1    16     1.51316   109.39260  -178.09978
   17    16 S   O    _OE1    17     1.22841   121.88498   -87.52503
   18    16 S   N    _N2_    18     1.38121   112.65364    89.66657
   19    18 S   H    _HN2    19     1.01788   119.41305     6.00472
   20    18 S   CT1  _CA2    20     1.45797   123.14856  -172.34388
   21    20 S   HC   _HA2    21     1.09754   108.42432    30.07472
   22    20 S   C    _C2_    22     1.52903   108.13365   -87.40183
   23    22 S   O    _O2_    23     1.22942   123.27369   -23.48999
   24    20 S   CT   _CB2    32     1.53364   111.32096   152.20982
   25    24 S   HC   HB21    33     1.09326   108.76178    61.04353
   26    24 S   HC   HB22    34     1.09481   110.78541   179.79633
   27    22 S   N    _N3_    24     1.38571   112.42482   158.86018
   28    27 S   H    _HN3    25     1.01643   120.32474    -2.05919
   29    24 S   S    _SG2    35     1.82714   110.52584   -59.54873
   30    27 S   CT   _CA3    26     1.45352   122.47837   178.73375
   31    30 S   HC   HA31    27     1.09567   107.76754   -56.67341
   32    30 S   HC   HA32    28     1.09563   107.64653    59.65553
   33    29 S   CT   _C7_    36     1.84223   101.07849   176.61100
   34    33 S   HC   _H6_    37     1.09699   105.23057    58.66400
   35    30 S   CO3  _C3_    29     1.52894   114.33418  -178.55572
   36    35 S   O2Z  _O31    30     1.26341   116.07041    -0.12972
   37    35 S   O2Z  _O32    31     1.26444   114.42177   179.85196
   38    33 S   CT   _C6_    38     1.54435   109.27902   174.31656
   39    38 S   HC   _H5_    39     1.09802   109.02598   -57.40139
   40    38 S   CT   _C5_    40     1.53622   111.21742  -176.90339
   41    40 S   HC   _H4_    41     1.09633   107.48944  -168.98477
   42    38 S   OS   _O41    73     1.42332   110.05532    62.97826
   43    40 S   CT   _C4_    42     1.54000   114.49768   -48.32708
   44    43 S   HC   _H3_    43     1.09698   107.86386   161.90639
   45    40 S   OS   _O48    67     1.42890   108.30899    73.08158
   46    42 S   P2   _P3_    74     1.63032   120.29217  -130.63500
   47    46 S   O2Z  _O43    75     1.51232   108.58956   -78.98672
   48    46 S   O2Z  _O42    76     1.51286   109.30784    54.67942
   49    43 S   CT   _C9_    44     1.53885   114.35921    43.17615
   50    49 S   HC   _H8_    45     1.09768   108.25317  -166.40823
   51    43 S   OS   _O52    61     1.42720   109.09228   -79.89157
   52    45 S   P2   _P5_    68     1.63352   118.80860   135.71848
   53    52 S   O2Z  _O51    69     1.51152   108.63941   176.41799
   54    52 S   O2Z  _O49    70     1.51315   109.80394    42.25021
   55    46 S   OS   _O44    77     1.62345    97.12706   167.66838
   56    33 S   CT   _C8_    46     1.54323   113.55567   -60.27115
   57    56 S   HC   _H7_    47     1.09133   108.77107    59.55771
   58    49 S   OS   _O33    54     1.42936   108.01516    75.03316
   59    51 S   P2   _P6_    62     1.63507   118.91335  -109.83886
   60    59 S   O2Z  _O55    63     1.51199   108.78225   177.16828
   61    59 S   O2Z  _O53    64     1.51253   109.71012   -49.21204
   62    52 S   OS   _O50    71     1.63113    99.11532   -70.81071
   63    62 S   HO   _H13    72     0.97986   116.80579    78.73738
   64    55 S   P2   _P4_    78     1.61950   132.33769  -166.35805
   65    64 S   O2Z  _O47    79     1.51095   109.67083   -71.43790
   66    64 S   O2Z  _O45    80     1.51225   109.83867    63.94863
   67    56 S   OS   _O37    48     1.42446   112.18384   -62.37601
   68    58 S   P1   _P1_    55     1.61364   119.42717   134.33054
   69    68 S   O2Z  _O34    56     1.49901   115.39388   -55.54255
   70    59 S   OS   _O54    65     1.63132    99.58177    64.21099
   71    70 S   HO   _H14    66     0.98396   117.42369   -74.41828
   72    64 S   OS   _O46    81     1.63169    97.94551   175.78695
   73    72 S   HO   _H12    82     0.98320   116.15448   -69.35710
   74    67 S   P2   _P2_    49     1.63017   121.50237   127.10651
   75    74 S   O2Z  _O40    50     1.51235   110.95061    21.05126
   76    74 S   O2Z  _O38    51     1.51174   108.59636   155.40029
   77    68 S   OS   _O35    57     1.61361   103.61032   178.83316
   78    77 S   HO   _H9_    58     0.97893   117.83209   168.68600
   79    68 S   OS   _O36    59     1.61230   104.34832    71.35372
   80    79 S   HO   _H10    60     0.97899   118.21221  -165.02192
   81    74 S   OS   _O39    52     1.63221    99.20148   -92.95726
   82    81 S   HO   _H11    53     0.98406   115.56141   -83.29399
  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   8   2   1   1  17   7  16   7   8  15   7   7   7   3   2
  12   6   7   4   3   2   5   8   3   7   4   3   2   1   1   4
   3   2   5   5   4   1   1   1   1   4   3   2   3   1   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    56    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    49    56    57    67    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    49    50    56    57    67    74    58    45    42    46  
   38    39    40    49    56    57    67    42  
   36    37  
   37  
    0  
   39    40    41    43    44    49    56    57    67    51    45    52    42    46    47    48    55  
   40    41    43    56    45    42    46  
   41    43    44    49    50    56    58    51    59    45    52    53    54    62    42    46  
   43    44    49    51    45    52    42  
   46    47    48    55    64    43    45    56  
   44    49    50    56    57    67    58    68    51    59    60    61    70    45    52  
   49    50    56    58    51    59    45  
   52    53    54    62    63    49    51  
   47    48    55    64    65    66    72  
   48    55    64  
   55    64  
   50    56    57    67    74    58    68    69    77    79    51    59  
   56    57    67    58    68    51  
   59    60    61    70    71    56    58  
   53    54    62    63  
   54    62    63  
   62    63  
   64    65    66    72    73  
   57    67    74    75    76    81    58    68  
   67    74    58  
   68    69    77    78    79    80    67  
   60    61    70    71  
   61    70    71  
   70    71  
   63  
    0  
   65    66    72    73  
   66    72    73  
   72    73  
   74    75    76    81    82  
   69    77    78    79    80  
   77    78    79    80  
   71  
    0  
   73  
    0  
   75    76    81    82  
   76    81    82  
   81    82  
   78    79    80  
   79  
   80  
    0  
   82  
    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   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   47   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   48   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   49   3.5000   0.0660   0.212900   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   52   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   53   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   54   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   55   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   56   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.8500   0.1400  -0.461100   1.7660   1.5600   0.020110767  -0.896042159
   59   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   62   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   63   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   64   3.7400   0.2000   1.263600   2.1070   1.8700   0.005000000   0.000000000
   65   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   66   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   67   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   68   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   69   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   70   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   72   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   73   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   75   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   76   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   77   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   79   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   80   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   81   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   82   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
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    56   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    45   320.000  1.410
   43    44   340.000  1.090
   43    49   268.000  1.529
   43    51   320.000  1.410
   49    50   340.000  1.090
   49    56   268.000  1.529
   49    58   320.000  1.410
   56    57   340.000  1.090
   56    67   320.000  1.410
   67    74   230.000  1.697
   74    75   525.000  1.480
   74    76   525.000  1.480
   74    81   230.000  1.697
   81    82   553.000  0.945
   58    68   405.000  1.623
   68    69   675.000  1.490
   68    77   405.000  1.623
   68    79   405.000  1.623
   77    78   553.000  0.945
   79    80   553.000  0.945
   51    59   230.000  1.697
   59    60   525.000  1.480
   59    61   525.000  1.480
   59    70   230.000  1.697
   70    71   553.000  0.945
   45    52   230.000  1.697
   52    53   525.000  1.480
   52    54   525.000  1.480
   52    62   230.000  1.697
   62    63   553.000  0.945
   42    46   230.000  1.697
   46    47   525.000  1.480
   46    48   525.000  1.480
   46    55   230.000  1.697
   55    64   230.000  1.697
   64    65   525.000  1.480
   64    66   525.000  1.480
   64    72   230.000  1.697
   72    73   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    56    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    56    49    58.35000  112.70000
   33    56    57    37.50000  110.70000
   33    56    67    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    43    58.35000  112.70000
   38    40    45    50.00000  109.50000
   38    42    46   100.00000  120.50000
   40    38    39    37.50000  110.70000
   40    43    44    37.50000  110.70000
   40    43    49    58.35000  112.70000
   40    43    51    50.00000  109.50000
   40    45    52   100.00000  120.50000
   43    40    41    37.50000  110.70000
   43    49    50    37.50000  110.70000
   43    49    56    58.35000  112.70000
   43    49    58    50.00000  109.50000
   43    51    59   100.00000  120.50000
   49    43    44    37.50000  110.70000
   49    56    57    37.50000  110.70000
   49    56    67    50.00000  109.50000
   49    58    68    75.00000  119.24600
   56    33    34    37.50000  110.70000
   56    33    38    58.35000  112.70000
   56    49    50    37.50000  110.70000
   56    67    74   100.00000  120.50000
   67    56    57    35.00000  109.50000
   67    74    75   100.00000  108.23000
   67    74    76   100.00000  108.23000
   67    74    81    45.00000  102.60000
   74    81    82    45.00000  108.50000
   76    74    75   140.00000  119.90000
   81    74    75   100.00000  108.23000
   81    74    76   100.00000  108.23000
   58    49    50    35.00000  109.50000
   58    49    56    50.00000  109.50000
   58    68    69   100.00000  115.86100
   58    68    77   120.00000  102.38000
   58    68    79   120.00000  102.38000
   68    77    78    50.00000  113.86100
   68    79    80    50.00000  113.86100
   77    68    69   100.00000  115.86100
   79    68    69   100.00000  115.86100
   79    68    77   120.00000  102.38000
   51    43    44    35.00000  109.50000
   51    43    49    50.00000  109.50000
   51    59    60   100.00000  108.23000
   51    59    61   100.00000  108.23000
   51    59    70    45.00000  102.60000
   59    70    71    45.00000  108.50000
   61    59    60   140.00000  119.90000
   70    59    60   100.00000  108.23000
   70    59    61   100.00000  108.23000
   45    40    41    35.00000  109.50000
   45    40    43    50.00000  109.50000
   45    52    53   100.00000  108.23000
   45    52    54   100.00000  108.23000
   45    52    62    45.00000  102.60000
   52    62    63    45.00000  108.50000
   54    52    53   140.00000  119.90000
   62    52    53   100.00000  108.23000
   62    52    54   100.00000  108.23000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    46    47   100.00000  108.23000
   42    46    48   100.00000  108.23000
   42    46    55    45.00000  102.60000
   46    55    64    50.00000  132.62000
   48    46    47   140.00000  119.90000
   55    46    47   100.00000  108.23000
   55    46    48   100.00000  108.23000
   55    64    65   100.00000  108.23000
   55    64    66   100.00000  108.23000
   55    64    72    45.00000  102.60000
   64    72    73    45.00000  108.50000
   66    64    65   140.00000  119.90000
   72    64    65   100.00000  108.23000
   72    64    66   100.00000  108.23000
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    56   0.01700  1.0 1.0
   24    29    33    56  -0.23550 -1.0 2.0
   24    29    33    56   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   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    56    49   0.44750  1.0 1.0
   29    33    56    49  -0.17800 -1.0 2.0
   29    33    56    49   0.20200  1.0 3.0
   29    33    56    57   0.15000  1.0 3.0
   29    33    56    67   0.56750  1.0 1.0
   29    33    56    67  -0.07550 -1.0 2.0
   29    33    56    67   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    43   0.56750  1.0 1.0
   33    38    40    43  -0.07550 -1.0 2.0
   33    38    40    43   0.20000  1.0 3.0
   33    38    40    45   0.62750  1.0 1.0
   33    38    40    45  -0.30950 -1.0 2.0
   33    38    40    45   0.27300  1.0 3.0
   33    38    42    46  -2.65550  1.0 1.0
   33    38    42    46  -0.22350 -1.0 2.0
   33    38    42    46   0.24150  1.0 3.0
   33    56    67    74  -2.65550  1.0 1.0
   33    56    67    74  -0.22350 -1.0 2.0
   33    56    67    74   0.24150  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    42   0.23400  1.0 3.0
   34    33    56    49   0.15000  1.0 3.0
   34    33    56    57   0.15000  1.0 3.0
   34    33    56    67   0.23400  1.0 3.0
   38    33    56    49   0.56750  1.0 1.0
   38    33    56    49  -0.07550 -1.0 2.0
   38    33    56    49   0.20000  1.0 3.0
   38    33    56    57   0.15000  1.0 3.0
   38    33    56    67   0.62750  1.0 1.0
   38    33    56    67  -0.30950 -1.0 2.0
   38    33    56    67   0.27300  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    49   0.56750  1.0 1.0
   38    40   -43    49  -0.07550 -1.0 2.0
   38    40   -43    49   0.20000  1.0 3.0
   38    40    43    51   0.62750  1.0 1.0
   38    40    43    51  -0.30950 -1.0 2.0
   38    40    43    51   0.27300  1.0 3.0
   38    40    45    52  -2.65550  1.0 1.0
   38    40    45    52  -0.22350 -1.0 2.0
   38    40    45    52   0.24150  1.0 3.0
   38    42    46    47   0.00000  1.0 1.0
   38    42    46    48   0.00000  1.0 1.0
   38    42    46    55   0.05050  1.0 1.0
   38    42    46    55  -1.30700 -1.0 2.0
   38    42    46    55   0.91550  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    43   0.15000  1.0 3.0
   39    38    40    45   0.23400  1.0 3.0
   39    38    42    46   0.03000  1.0 3.0
   40    38    42    46  -2.65550  1.0 1.0
   40    38    42    46  -0.22350 -1.0 2.0
   40    38    42    46   0.24150  1.0 3.0
   40    43    49    50   0.15000  1.0 3.0
   40    43    49    56   0.56750  1.0 1.0
   40    43    49    56  -0.07550 -1.0 2.0
   40    43    49    56   0.20000  1.0 3.0
   40    43    49    58   0.62750  1.0 1.0
   40    43    49    58  -0.30950 -1.0 2.0
   40    43    49    58   0.27300  1.0 3.0
   40    43    51    59  -2.65550  1.0 1.0
   40    43    51    59  -0.22350 -1.0 2.0
   40    43    51    59   0.24150  1.0 3.0
   40    45    52    53   0.00000  1.0 1.0
   40    45    52    54   0.00000  1.0 1.0
   40    45    52    62   0.05050  1.0 1.0
   40    45    52    62  -1.30700 -1.0 2.0
   40    45    52    62   0.91550  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    49   0.15000  1.0 3.0
   41    40    43    51   0.23400  1.0 3.0
   41    40    45    52   0.03000  1.0 3.0
   43    40    45    52  -2.65550  1.0 1.0
   43    40    45    52  -0.22350 -1.0 2.0
   43    40    45    52   0.24150  1.0 3.0
   43    49   -56    33   0.56750  1.0 1.0
   43    49   -56    33  -0.07550 -1.0 2.0
   43    49   -56    33   0.20000  1.0 3.0
   43    49    56    57   0.15000  1.0 3.0
   43    49    56    67   0.62750  1.0 1.0
   43    49    56    67  -0.30950 -1.0 2.0
   43    49    56    67   0.27300  1.0 3.0
   43    49    58    68  -2.65550  1.0 1.0
   43    49    58    68  -0.22350 -1.0 2.0
   43    49    58    68   0.24150  1.0 3.0
   43    51    59    60   0.00000  1.0 1.0
   43    51    59    61   0.00000  1.0 1.0
   43    51    59    70   0.05050  1.0 1.0
   43    51    59    70  -1.30700 -1.0 2.0
   43    51    59    70   0.91550  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    56   0.15000  1.0 3.0
   44    43    49    58   0.23400  1.0 3.0
   44    43    51    59   0.03000  1.0 3.0
   49    43    51    59  -2.65550  1.0 1.0
   49    43    51    59  -0.22350 -1.0 2.0
   49    43    51    59   0.24150  1.0 3.0
   49    56    67    74  -2.65550  1.0 1.0
   49    56    67    74  -0.22350 -1.0 2.0
   49    56    67    74   0.24150  1.0 3.0
   49    58    68    69   0.00000  1.0 1.0
   49    58    68    77   0.91800  1.0 1.0
   49    58    68    77   0.22900 -1.0 2.0
   49    58    68    77   0.32050  1.0 3.0
   49    58    68    79   0.91800  1.0 1.0
   49    58    68    79   0.22900 -1.0 2.0
   49    58    68    79   0.32050  1.0 3.0
   50    49    56    33   0.15000  1.0 3.0
   50    49    56    57   0.15000  1.0 3.0
   50    49    56    67   0.23400  1.0 3.0
   50    49    58    68   0.03000  1.0 3.0
   56    33    38    39   0.15000  1.0 3.0
   56    33   -38    40   0.56750  1.0 1.0
   56    33   -38    40  -0.07550 -1.0 2.0
   56    33   -38    40   0.20000  1.0 3.0
   56    33    38    42   0.62750  1.0 1.0
   56    33    38    42  -0.30950 -1.0 2.0
   56    33    38    42   0.27300  1.0 3.0
   56    49    58    68  -2.65550  1.0 1.0
   56    49    58    68  -0.22350 -1.0 2.0
   56    49    58    68   0.24150  1.0 3.0
   56    67    74    75   0.00000  1.0 1.0
   56    67    74    76   0.00000  1.0 1.0
   56    67    74    81   0.05050  1.0 1.0
   56    67    74    81  -1.30700 -1.0 2.0
   56    67    74    81   0.91550  1.0 3.0
   57    56    67    74   0.03000  1.0 3.0
   67    74    81    82   0.00000  1.0 1.0
   75    74    81    82   0.00000  1.0 1.0
   76    74    81    82   0.00000  1.0 1.0
   58    49    56    33   0.62750  1.0 1.0
   58    49    56    33  -0.30950 -1.0 2.0
   58    49    56    33   0.27300  1.0 3.0
   58    49    56    57   0.23400  1.0 3.0
   58    49    56    67   1.11900  1.0 1.0
   58    49    56    67  -1.16350 -1.0 2.0
   58    49    56    67  -0.34150  1.0 3.0
   58    68    77    78  -0.22900  1.0 1.0
   58    68    77    78   0.09450 -1.0 2.0
   58    68    77    78  -0.07800  1.0 3.0
   58    68    79    80  -0.22900  1.0 1.0
   58    68    79    80   0.09450 -1.0 2.0
   58    68    79    80  -0.07800  1.0 3.0
   69    68    77    78   0.00000  1.0 1.0
   69    68    79    80   0.00000  1.0 1.0
   77    68    79    80  -0.22900  1.0 1.0
   77    68    79    80   0.09450 -1.0 2.0
   77    68    79    80  -0.07800  1.0 3.0
   79    68    77    78  -0.22900  1.0 1.0
   79    68    77    78   0.09450 -1.0 2.0
   79    68    77    78  -0.07800  1.0 3.0
   51    43    49    50   0.23400  1.0 3.0
   51    43    49    56   0.62750  1.0 1.0
   51    43    49    56  -0.30950 -1.0 2.0
   51    43    49    56   0.27300  1.0 3.0
   51    43    49    58   1.11900  1.0 1.0
   51    43    49    58  -1.16350 -1.0 2.0
   51    43    49    58  -0.34150  1.0 3.0
   51    59    70    71   0.00000  1.0 1.0
   60    59    70    71   0.00000  1.0 1.0
   61    59    70    71   0.00000  1.0 1.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    49   0.62750  1.0 1.0
   45    40    43    49  -0.30950 -1.0 2.0
   45    40    43    49   0.27300  1.0 3.0
   45    40    43    51   1.11900  1.0 1.0
   45    40    43    51  -1.16350 -1.0 2.0
   45    40    43    51  -0.34150  1.0 3.0
   45    52    62    63   0.00000  1.0 1.0
   53    52    62    63   0.00000  1.0 1.0
   54    52    62    63   0.00000  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    43   0.62750  1.0 1.0
   42    38    40    43  -0.30950 -1.0 2.0
   42    38    40    43   0.27300  1.0 3.0
   42    38    40    45   1.11900  1.0 1.0
   42    38    40    45  -1.16350 -1.0 2.0
   42    38    40    45  -0.34150  1.0 3.0
   42    46    55    64   0.15000  1.0 3.0
   46    55    64    65   0.50000  1.0 3.0
   46    55    64    66   0.50000  1.0 3.0
   46    55    64    72   0.15000  1.0 3.0
   47    46    55    64   0.50000  1.0 3.0
   48    46    55    64   0.50000  1.0 3.0
   55    64    72    73   0.00000  1.0 1.0
   65    64    72    73   0.00000  1.0 1.0
   66    64    72    73   0.00000  1.0 1.0
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
   36    30    35    37  10.50000 -1.0 2.0
END
