* LIGAND DATABASE FILE (OPLS2005)
*
001      83    83    146    203     423
    1     0 S   NP   _N1_     1    28.59442    94.64671   -21.69946
    2     1 S   H    _HN1     2     1.02862    89.49003    18.65444
    3     1 S   H    _H1_     3     1.02953    33.35257   142.43043
    4     1 S   H    _H2_     4     1.02797    87.72632   -89.57953
    5     1 S   CT   _CA1     5     1.50493   143.36993   145.27316
    6     5 S   HC   _HA1     6     1.09686   104.67376    61.64087
    7     5 S   CO3  _C1_     7     1.54486   110.84453   -54.39708
    8     7 S   O2Z  _O11     8     1.26110   116.76128  -116.39726
    9     7 S   O2Z  _O12     9     1.26553   113.74022    62.28759
   10     5 S   CT   _CB1    10     1.53051   107.01792   177.73100
   11    10 S   HC   HB11    11     1.09833   110.07398   -42.87570
   12    10 S   HC   HB12    12     1.09795   110.09549    73.77505
   13    10 S   CT   _CG1    13     1.53056   112.30366  -163.52148
   14    13 S   HC   HG11    14     1.09534   110.74213   -53.16338
   15    13 S   HC   HG12    15     1.09635   110.05449    65.82132
   16    13 S   C    _CD1    16     1.51736   111.91083  -174.04965
   17    16 S   O    _OE1    17     1.22746   123.14315   -12.85394
   18    16 S   N    _N2_    18     1.38585   111.73199   167.48229
   19    18 S   H    _HN2    19     1.01566   119.15569     3.49054
   20    18 S   CT1  _CA2    20     1.46257   123.28699  -175.26828
   21    20 S   HC   _HA2    21     1.09724   109.37186    -6.77523
   22    20 S   C    _C2_    22     1.53307   108.63856  -122.69172
   23    22 S   O    _O2_    23     1.23026   122.41214  -147.67687
   24    20 S   CT   _CB2    32     1.53475   111.13474   114.83020
   25    24 S   HC   HB21    33     1.09584   109.70303    59.57574
   26    24 S   HC   HB22    34     1.09479   110.33834   178.54801
   27    22 S   N    _N3_    24     1.38396   113.49051    39.71835
   28    27 S   H    _HN3    25     1.01636   119.46354    -3.62725
   29    24 S   S    _SG2    35     1.82755   111.27431   -61.19914
   30    27 S   CT   _CA3    26     1.45279   123.05670   176.90136
   31    30 S   HC   HA31    27     1.09555   107.48984   -64.17016
   32    30 S   HC   HA32    28     1.09560   107.97051    52.21338
   33    29 S   CT   _C7_    36     1.84591    99.90333   162.16070
   34    33 S   HC   _H6_    37     1.09669   106.02573   -47.96376
   35    30 S   CO3  _C3_    29     1.52917   114.20343   174.18746
   36    35 S   O2Z  _O31    30     1.26357   116.08455    -2.16456
   37    35 S   O2Z  _O32    31     1.26435   114.40113   177.93020
   38    33 S   CT   _C6_    38     1.54448   109.31046  -164.56840
   39    38 S   HC   _H5_    39     1.09766   110.25281   -58.77014
   40    38 S   CT   _C5_    40     1.54418   110.58788  -179.97202
   41    40 S   HC   _H4_    41     1.09526   108.54131   178.87378
   42    38 S   OS   _O41    77     1.43206   109.46803    61.48318
   43    40 S   CT   _C4_    42     1.53849   110.47180    57.96364
   44    43 S   HC   _H3_    43     1.09351   108.86812  -176.23954
   45    40 S   OS   _O45    67     1.42818   107.60467   -63.13426
   46    42 S   P1   _P3_    78     1.61385   119.52445  -132.89324
   47    46 S   O2Z  _O42    79     1.49909   116.09925    60.39546
   48    43 S   CT   _C9_    44     1.54138   111.82854   -56.06898
   49    48 S   HC   _H8_    45     1.09519   108.66607   172.70405
   50    43 S   OS   _O52    61     1.42700   107.41315    66.07476
   51    45 S   P2   _P4_    68     1.63046   122.24527  -147.04739
   52    51 S   O2Z  _O47    69     1.51305   107.32385   175.28499
   53    51 S   O2Z  _O46    70     1.51235   109.57075    42.50231
   54    46 S   OS   _O43    80     1.61403   104.25322   -66.17872
   55    54 S   HO   _H12    81     0.97871   117.62530   176.65368
   56    46 S   OS   _O44    82     1.61302   103.39484  -173.14502
   57    56 S   HO   _H13    83     0.98540   118.04542   -81.97996
   58    33 S   CT   _C8_    46     1.54332   111.23677    71.40826
   59    58 S   HC   _H7_    47     1.09684   108.54579   -64.88733
   60    48 S   OS   _O33    54     1.42659   109.16613   -68.46517
   61    50 S   P2   _P6_    62     1.62886   120.25940   152.73004
   62    61 S   O2Z  _O55    63     1.51142   109.80194    80.87731
   63    61 S   O2Z  _O53    64     1.51079   109.84069   -55.07972
   64    51 S   OS   _O48    71     1.62368    99.08758   -71.60662
   65    58 S   OS   _O37    48     1.42676   109.92172    54.95722
   66    60 S   P1   _P1_    55     1.61318   119.10002  -101.95203
   67    66 S   O2Z  _O34    56     1.49976   116.17464    46.22114
   68    61 S   OS   _O54    65     1.63106    98.05064  -166.87295
   69    68 S   HO   _H15    66     0.97862   115.93823    79.47660
   70    64 S   P2   _P5_    72     1.62208   131.20740  -147.91744
   71    70 S   O2Z  _O51    73     1.51270   109.05481    76.43837
   72    70 S   O2Z  _O49    74     1.51082   109.68920   -58.80138
   73    65 S   P2   _P2_    49     1.63138   119.45900  -141.36026
   74    73 S   O2Z  _O40    50     1.51178   108.56487   103.35428
   75    73 S   O2Z  _O38    51     1.51162   110.65670   -31.66206
   76    66 S   OS   _O35    57     1.61413   103.69335   -79.92855
   77    76 S   HO   _H9_    58     0.97869   117.56560   171.11555
   78    66 S   OS   _O36    59     1.61340   103.74191   172.92615
   79    78 S   HO   _H10    60     0.98648   116.77295   -83.72277
   80    70 S   OS   _O50    75     1.63069    98.13654  -171.61040
   81    80 S   HO   _H14    76     0.98185   116.10764   -71.89532
   82    73 S   OS   _O39    52     1.63063    97.82783  -144.17395
   83    82 S   HO   _H11    53     0.98494   115.26037    70.91743
  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   9  15   7   7   5   4  12
   6   7   7   3   2   3   1   1   1   8   3   7   4   3   2   5
   5   5   4   1   1   4   3   2   4   3   2   3   1   1   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    58    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    48    58    59    65    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    48    49    58    59    65    73    60    45    42    46  
   38    39    40    48    58    59    65    42  
   36    37  
   37  
    0  
   39    40    41    43    44    48    58    59    65    50    45    51    42    46    47    54    56  
   40    41    43    58    45    42    46  
   41    43    44    48    49    58    60    50    61    45    51    52    53    64    42    46  
   43    44    48    50    45    51    42  
   46    47    54    55    56    57    43    45    58  
   44    48    49    58    59    65    60    66    50    61    62    63    68    45    51  
   48    49    58    60    50    61    45  
   51    52    53    64    70    48    50  
   47    54    55    56    57  
   54    55    56    57  
   49    58    59    65    73    60    66    67    76    78    50    61  
   58    59    65    60    66    50  
   61    62    63    68    69    58    60  
   52    53    64    70    71    72    80  
   53    64    70  
   64    70  
   55    56    57  
   56  
   57  
    0  
   59    65    73    74    75    82    60    66  
   65    73    60  
   66    67    76    77    78    79    65  
   62    63    68    69  
   63    68    69  
   68    69  
   70    71    72    80    81  
   73    74    75    82    83  
   67    76    77    78    79  
   76    77    78    79  
   69  
    0  
   71    72    80    81  
   72    80    81  
   80    81  
   74    75    82    83  
   75    82    83  
   82    83  
   77    78    79  
   78  
   79  
    0  
   81  
    0  
   83  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   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   0.212900   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  -0.461100   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   1.230700   2.1070   1.8700   0.005000000   0.000000000
   47   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   48   3.5000   0.0660   0.212900   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   51   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   52   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   53   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   54   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   55   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   56   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   57   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   58   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.8500   0.1400  -0.461100   1.7660   1.5600   0.020110767  -0.896042159
   61   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   62   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   63   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   64   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   65   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   66   3.7400   0.2000   1.230700   2.1070   1.8700   0.005000000   0.000000000
   67   2.9800   0.2000  -0.666100   1.6890   1.4900   0.001000000  -0.126889456
   68   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   69   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   70   3.7400   0.2000   1.263600   2.1070   1.8700   0.005000000   0.000000000
   71   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   72   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   73   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   74   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   75   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   76   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   77   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   78   2.8500   0.1400  -0.568200   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   80   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   82   2.8500   0.1400  -0.692500   1.7660   1.5600   0.021068034  -0.322181743
   83   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    58   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    48   268.000  1.529
   43    50   320.000  1.410
   48    49   340.000  1.090
   48    58   268.000  1.529
   48    60   320.000  1.410
   58    59   340.000  1.090
   58    65   320.000  1.410
   65    73   230.000  1.697
   73    74   525.000  1.480
   73    75   525.000  1.480
   73    82   230.000  1.697
   82    83   553.000  0.945
   60    66   405.000  1.623
   66    67   675.000  1.490
   66    76   405.000  1.623
   66    78   405.000  1.623
   76    77   553.000  0.945
   78    79   553.000  0.945
   50    61   230.000  1.697
   61    62   525.000  1.480
   61    63   525.000  1.480
   61    68   230.000  1.697
   68    69   553.000  0.945
   45    51   230.000  1.697
   51    52   525.000  1.480
   51    53   525.000  1.480
   51    64   230.000  1.697
   64    70   230.000  1.697
   70    71   525.000  1.480
   70    72   525.000  1.480
   70    80   230.000  1.697
   80    81   553.000  0.945
   42    46   405.000  1.623
   46    47   675.000  1.490
   46    54   405.000  1.623
   46    56   405.000  1.623
   54    55   553.000  0.945
   56    57   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    58    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    58    48    58.35000  112.70000
   33    58    59    37.50000  110.70000
   33    58    65    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    75.00000  119.24600
   40    38    39    37.50000  110.70000
   40    43    44    37.50000  110.70000
   40    43    48    58.35000  112.70000
   40    43    50    50.00000  109.50000
   40    45    51   100.00000  120.50000
   43    40    41    37.50000  110.70000
   43    48    49    37.50000  110.70000
   43    48    58    58.35000  112.70000
   43    48    60    50.00000  109.50000
   43    50    61   100.00000  120.50000
   48    43    44    37.50000  110.70000
   48    58    59    37.50000  110.70000
   48    58    65    50.00000  109.50000
   48    60    66    75.00000  119.24600
   58    33    34    37.50000  110.70000
   58    33    38    58.35000  112.70000
   58    48    49    37.50000  110.70000
   58    65    73   100.00000  120.50000
   65    58    59    35.00000  109.50000
   65    73    74   100.00000  108.23000
   65    73    75   100.00000  108.23000
   65    73    82    45.00000  102.60000
   73    82    83    45.00000  108.50000
   75    73    74   140.00000  119.90000
   82    73    74   100.00000  108.23000
   82    73    75   100.00000  108.23000
   60    48    49    35.00000  109.50000
   60    48    58    50.00000  109.50000
   60    66    67   100.00000  115.86100
   60    66    76   120.00000  102.38000
   60    66    78   120.00000  102.38000
   66    76    77    50.00000  113.86100
   66    78    79    50.00000  113.86100
   76    66    67   100.00000  115.86100
   78    66    67   100.00000  115.86100
   78    66    76   120.00000  102.38000
   50    43    44    35.00000  109.50000
   50    43    48    50.00000  109.50000
   50    61    62   100.00000  108.23000
   50    61    63   100.00000  108.23000
   50    61    68    45.00000  102.60000
   61    68    69    45.00000  108.50000
   63    61    62   140.00000  119.90000
   68    61    62   100.00000  108.23000
   68    61    63   100.00000  108.23000
   45    40    41    35.00000  109.50000
   45    40    43    50.00000  109.50000
   45    51    52   100.00000  108.23000
   45    51    53   100.00000  108.23000
   45    51    64    45.00000  102.60000
   51    64    70    50.00000  132.62000
   53    51    52   140.00000  119.90000
   64    51    52   100.00000  108.23000
   64    51    53   100.00000  108.23000
   64    70    71   100.00000  108.23000
   64    70    72   100.00000  108.23000
   64    70    80    45.00000  102.60000
   70    80    81    45.00000  108.50000
   72    70    71   140.00000  119.90000
   80    70    71   100.00000  108.23000
   80    70    72   100.00000  108.23000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    46    47   100.00000  115.86100
   42    46    54   120.00000  102.38000
   42    46    56   120.00000  102.38000
   46    54    55    50.00000  113.86100
   46    56    57    50.00000  113.86100
   54    46    47   100.00000  115.86100
   56    46    47   100.00000  115.86100
   56    46    54   120.00000  102.38000
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    58   0.01700  1.0 1.0
   24    29    33    58  -0.23550 -1.0 2.0
   24    29    33    58   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    58    48   0.44750  1.0 1.0
   29    33    58    48  -0.17800 -1.0 2.0
   29    33    58    48   0.20200  1.0 3.0
   29    33    58    59   0.15000  1.0 3.0
   29    33    58    65   0.56750  1.0 1.0
   29    33    58    65  -0.07550 -1.0 2.0
   29    33    58    65   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    58    65    73  -2.65550  1.0 1.0
   33    58    65    73  -0.22350 -1.0 2.0
   33    58    65    73   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    58    48   0.15000  1.0 3.0
   34    33    58    59   0.15000  1.0 3.0
   34    33    58    65   0.23400  1.0 3.0
   38    33    58    48   0.56750  1.0 1.0
   38    33    58    48  -0.07550 -1.0 2.0
   38    33    58    48   0.20000  1.0 3.0
   38    33    58    59   0.15000  1.0 3.0
   38    33    58    65   0.62750  1.0 1.0
   38    33    58    65  -0.30950 -1.0 2.0
   38    33    58    65   0.27300  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    48   0.56750  1.0 1.0
   38    40   -43    48  -0.07550 -1.0 2.0
   38    40   -43    48   0.20000  1.0 3.0
   38    40    43    50   0.62750  1.0 1.0
   38    40    43    50  -0.30950 -1.0 2.0
   38    40    43    50   0.27300  1.0 3.0
   38    40    45    51  -2.65550  1.0 1.0
   38    40    45    51  -0.22350 -1.0 2.0
   38    40    45    51   0.24150  1.0 3.0
   38    42    46    47   0.00000  1.0 1.0
   38    42    46    54   0.91800  1.0 1.0
   38    42    46    54   0.22900 -1.0 2.0
   38    42    46    54   0.32050  1.0 3.0
   38    42    46    56   0.91800  1.0 1.0
   38    42    46    56   0.22900 -1.0 2.0
   38    42    46    56   0.32050  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    48    49   0.15000  1.0 3.0
   40    43    48    58   0.56750  1.0 1.0
   40    43    48    58  -0.07550 -1.0 2.0
   40    43    48    58   0.20000  1.0 3.0
   40    43    48    60   0.62750  1.0 1.0
   40    43    48    60  -0.30950 -1.0 2.0
   40    43    48    60   0.27300  1.0 3.0
   40    43    50    61  -2.65550  1.0 1.0
   40    43    50    61  -0.22350 -1.0 2.0
   40    43    50    61   0.24150  1.0 3.0
   40    45    51    52   0.00000  1.0 1.0
   40    45    51    53   0.00000  1.0 1.0
   40    45    51    64   0.05050  1.0 1.0
   40    45    51    64  -1.30700 -1.0 2.0
   40    45    51    64   0.91550  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    48   0.15000  1.0 3.0
   41    40    43    50   0.23400  1.0 3.0
   41    40    45    51   0.03000  1.0 3.0
   43    40    45    51  -2.65550  1.0 1.0
   43    40    45    51  -0.22350 -1.0 2.0
   43    40    45    51   0.24150  1.0 3.0
   43    48   -58    33   0.56750  1.0 1.0
   43    48   -58    33  -0.07550 -1.0 2.0
   43    48   -58    33   0.20000  1.0 3.0
   43    48    58    59   0.15000  1.0 3.0
   43    48    58    65   0.62750  1.0 1.0
   43    48    58    65  -0.30950 -1.0 2.0
   43    48    58    65   0.27300  1.0 3.0
   43    48    60    66  -2.65550  1.0 1.0
   43    48    60    66  -0.22350 -1.0 2.0
   43    48    60    66   0.24150  1.0 3.0
   43    50    61    62   0.00000  1.0 1.0
   43    50    61    63   0.00000  1.0 1.0
   43    50    61    68   0.05050  1.0 1.0
   43    50    61    68  -1.30700 -1.0 2.0
   43    50    61    68   0.91550  1.0 3.0
   44    43    48    49   0.15000  1.0 3.0
   44    43    48    58   0.15000  1.0 3.0
   44    43    48    60   0.23400  1.0 3.0
   44    43    50    61   0.03000  1.0 3.0
   48    43    50    61  -2.65550  1.0 1.0
   48    43    50    61  -0.22350 -1.0 2.0
   48    43    50    61   0.24150  1.0 3.0
   48    58    65    73  -2.65550  1.0 1.0
   48    58    65    73  -0.22350 -1.0 2.0
   48    58    65    73   0.24150  1.0 3.0
   48    60    66    67   0.00000  1.0 1.0
   48    60    66    76   0.91800  1.0 1.0
   48    60    66    76   0.22900 -1.0 2.0
   48    60    66    76   0.32050  1.0 3.0
   48    60    66    78   0.91800  1.0 1.0
   48    60    66    78   0.22900 -1.0 2.0
   48    60    66    78   0.32050  1.0 3.0
   49    48    58    33   0.15000  1.0 3.0
   49    48    58    59   0.15000  1.0 3.0
   49    48    58    65   0.23400  1.0 3.0
   49    48    60    66   0.03000  1.0 3.0
   58    33    38    39   0.15000  1.0 3.0
   58    33   -38    40   0.56750  1.0 1.0
   58    33   -38    40  -0.07550 -1.0 2.0
   58    33   -38    40   0.20000  1.0 3.0
   58    33    38    42   0.62750  1.0 1.0
   58    33    38    42  -0.30950 -1.0 2.0
   58    33    38    42   0.27300  1.0 3.0
   58    48    60    66  -2.65550  1.0 1.0
   58    48    60    66  -0.22350 -1.0 2.0
   58    48    60    66   0.24150  1.0 3.0
   58    65    73    74   0.00000  1.0 1.0
   58    65    73    75   0.00000  1.0 1.0
   58    65    73    82   0.05050  1.0 1.0
   58    65    73    82  -1.30700 -1.0 2.0
   58    65    73    82   0.91550  1.0 3.0
   59    58    65    73   0.03000  1.0 3.0
   65    73    82    83   0.00000  1.0 1.0
   74    73    82    83   0.00000  1.0 1.0
   75    73    82    83   0.00000  1.0 1.0
   60    48    58    33   0.62750  1.0 1.0
   60    48    58    33  -0.30950 -1.0 2.0
   60    48    58    33   0.27300  1.0 3.0
   60    48    58    59   0.23400  1.0 3.0
   60    48    58    65   1.11900  1.0 1.0
   60    48    58    65  -1.16350 -1.0 2.0
   60    48    58    65  -0.34150  1.0 3.0
   60    66    76    77  -0.22900  1.0 1.0
   60    66    76    77   0.09450 -1.0 2.0
   60    66    76    77  -0.07800  1.0 3.0
   60    66    78    79  -0.22900  1.0 1.0
   60    66    78    79   0.09450 -1.0 2.0
   60    66    78    79  -0.07800  1.0 3.0
   67    66    76    77   0.00000  1.0 1.0
   67    66    78    79   0.00000  1.0 1.0
   76    66    78    79  -0.22900  1.0 1.0
   76    66    78    79   0.09450 -1.0 2.0
   76    66    78    79  -0.07800  1.0 3.0
   78    66    76    77  -0.22900  1.0 1.0
   78    66    76    77   0.09450 -1.0 2.0
   78    66    76    77  -0.07800  1.0 3.0
   50    43    48    49   0.23400  1.0 3.0
   50    43    48    58   0.62750  1.0 1.0
   50    43    48    58  -0.30950 -1.0 2.0
   50    43    48    58   0.27300  1.0 3.0
   50    43    48    60   1.11900  1.0 1.0
   50    43    48    60  -1.16350 -1.0 2.0
   50    43    48    60  -0.34150  1.0 3.0
   50    61    68    69   0.00000  1.0 1.0
   62    61    68    69   0.00000  1.0 1.0
   63    61    68    69   0.00000  1.0 1.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    48   0.62750  1.0 1.0
   45    40    43    48  -0.30950 -1.0 2.0
   45    40    43    48   0.27300  1.0 3.0
   45    40    43    50   1.11900  1.0 1.0
   45    40    43    50  -1.16350 -1.0 2.0
   45    40    43    50  -0.34150  1.0 3.0
   45    51    64    70   0.15000  1.0 3.0
   51    64    70    71   0.50000  1.0 3.0
   51    64    70    72   0.50000  1.0 3.0
   51    64    70    80   0.15000  1.0 3.0
   52    51    64    70   0.50000  1.0 3.0
   53    51    64    70   0.50000  1.0 3.0
   64    70    80    81   0.00000  1.0 1.0
   71    70    80    81   0.00000  1.0 1.0
   72    70    80    81   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    54    55  -0.22900  1.0 1.0
   42    46    54    55   0.09450 -1.0 2.0
   42    46    54    55  -0.07800  1.0 3.0
   42    46    56    57  -0.22900  1.0 1.0
   42    46    56    57   0.09450 -1.0 2.0
   42    46    56    57  -0.07800  1.0 3.0
   47    46    54    55   0.00000  1.0 1.0
   47    46    56    57   0.00000  1.0 1.0
   54    46    56    57  -0.22900  1.0 1.0
   54    46    56    57   0.09450 -1.0 2.0
   54    46    56    57  -0.07800  1.0 3.0
   56    46    54    55  -0.22900  1.0 1.0
   56    46    54    55   0.09450 -1.0 2.0
   56    46    54    55  -0.07800  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
   36    30    35    37  10.50000 -1.0 2.0
END
