* LIGAND DATABASE FILE (OPLS2005)
*
001      84    85    153    229     451
    1     0 S   NP   _N1_     1    28.27746    98.95350   -23.73778
    2     1 S   H    _HN1     2     1.02959    63.40643     6.84733
    3     1 S   H    _H1_     3     1.02836    46.76090   163.89777
    4     1 S   H    _H2_     4     1.02777   105.72989   -96.12267
    5     1 S   CT   _CA1     5     1.50115   141.06807    96.87487
    6     5 S   HC   _HA1     6     1.09575   105.23335   104.98068
    7     5 S   CO3  _C1_     7     1.53795   112.38318   -15.23082
    8     7 S   O2Z  _O11     8     1.26362   115.00335   -44.02666
    9     7 S   O2Z  _O12     9     1.26240   114.93265   135.16001
   10     5 S   CT   _CB1    10     1.53108   107.43286  -137.10479
   11    10 S   HC   HB11    11     1.09825   109.35242   -50.77213
   12    10 S   HC   HB12    12     1.09816   110.41894    65.79292
   13    10 S   CT   _CG1    13     1.53003   112.64359  -171.86496
   14    13 S   HC   HG11    14     1.09599   110.44986   -63.69065
   15    13 S   HC   HG12    15     1.09655   109.95303    55.48863
   16    13 S   C    _CD1    16     1.51833   112.37929   175.86388
   17    16 S   O    _OE1    17     1.22737   123.31106    -1.83824
   18    16 S   N    _N2_    18     1.38541   111.62366   178.22194
   19    18 S   H    _HN2    19     1.01550   118.97103     4.88118
   20    18 S   CT1  _CA2    20     1.45871   123.02198   178.38069
   21    20 S   HC   _HA2    21     1.09722   109.00122    22.32914
   22    20 S   C    _C2_    22     1.52875   106.94114   -94.78270
   23    22 S   O    _O2_    23     1.22989   123.00509   -27.40575
   24    20 S   CT   _CB2    32     1.53132   111.99528   145.49932
   25    24 S   HC   HB21    33     1.09532   110.13171    54.16472
   26    24 S   HC   HB22    34     1.09531   110.38155   173.08829
   27    22 S   N    _N3_    24     1.38479   112.60298   155.31396
   28    27 S   H    _HN3    25     1.01675   120.35754    -1.89754
   29    24 S   S    _SG2    35     1.82521   111.02081   -67.07206
   30    27 S   CT   _CA3    26     1.45359   122.45832   178.67293
   31    30 S   HC   HA31    27     1.09569   107.70759   -57.48401
   32    30 S   HC   HA32    28     1.09563   107.69904    58.83262
   33    29 S   CT   _C7_    36     1.84218    99.25026   174.01886
   34    33 S   HC   _H3_    37     1.09492   107.74134    36.38776
   35    30 S   CO3  _C3_    29     1.52883   114.35085  -179.39348
   36    35 S   O2Z  _O31    30     1.26326   116.06179    -2.43293
   37    35 S   O2Z  _O32    31     1.26435   114.41101   177.57465
   38    33 S   CM   _C4_    38     1.50889   108.01116   154.35100
   39    38 S   OS   _O22    39     1.38649   118.52257    79.45074
   40    38 S   CMA  _C5_    82     1.52694   123.09946   -88.59657
   41    40 S   OM   _O16    83     1.26382   120.97297   165.50296
   42    40 S   OM   _O17    84     1.26328   121.24028   -15.09199
   43    39 S   CO   _C15    40     1.43366   113.06707    52.35041
   44    43 S   HC   _H40    41     1.09500   107.32920  -175.33986
   45    43 S   CT   _C12    42     1.53418   109.83139   -58.51573
   46    45 S   HC   _H37    43     1.09697   108.23230   -60.39127
   47    43 S   OS   _O28    50     1.43357   113.46282    65.00609
   48    33 S   CT   _C9_    44     1.53967   110.85763   -82.78389
   49    48 S   HC   _H34    45     1.09577   111.91839    42.89498
   50    45 S   OH   _O26    48     1.42512   110.25241  -177.23714
   51    50 S   HO   _H49    49     0.97193   107.57408  -173.30113
   52    47 S   CT   _C10    51     1.43263   114.69177    63.76712
   53    52 S   HC   _H35    52     1.09703   110.13032   -39.47507
   54    48 S   OH   _O24    46     1.43337   109.54744   158.85938
   55    54 S   HO   _H47    47     0.97211   107.90279   -51.70353
   56    52 S   CT   _C8_    53     1.54290   106.61228  -156.87899
   57    56 S   HC   _H33    54     1.09755   109.62561    48.23560
   58    56 S   CO   _C14    55     1.54045   110.14497   -70.32854
   59    58 S   HC   _H39    56     1.09746   109.92725    63.80619
   60    56 S   N    _N15    74     1.46559   110.50247   166.36558
   61    60 S   H    _H46    75     1.01615   117.11889    44.66669
   62    58 S   OS   _O23    57     1.42697   110.56494   -56.65013
   63    58 S   OH   _O27    72     1.42428   109.94920  -178.63685
   64    63 S   HO   _H50    73     0.97151   106.73287  -157.06986
   65    60 S   C    _C6_    76     1.38254   123.54295  -140.49829
   66    65 S   O    _O19    77     1.22764   125.85007     0.30774
   67    62 S   CT   _C13    58     1.43271   112.38928    63.40446
   68    67 S   HC   _H38    59     1.09843   108.69981    57.95278
   69    65 S   CT   _C16    78     1.50485   112.29393  -178.52157
   70    69 S   HC   _H41    79     1.09335   109.37175    76.03402
   71    69 S   HC   _H42    80     1.09353   109.63206  -164.12025
   72    69 S   HC   _H43    81     1.09388   110.49648   -44.51052
   73    52 S   CT   _C11    60     1.54034   110.44529    82.44999
   74    73 S   HC   _H36    61     1.09441   110.89517   -51.91240
   75    67 S   CT   _C17    64     1.52967   107.38433   174.73143
   76    75 S   HC   _H44    65     1.09607   110.91465    60.77488
   77    75 S   HC   _H45    66     1.09638   109.48273   -57.04307
   78    73 S   OH   _O25    62     1.42943   109.22142  -169.56651
   79    78 S   HO   _H48    63     0.97317   107.22433    64.26740
   80    75 S   OS   _O29    67     1.42227   109.56625  -177.07363
   81    80 S   SY   _S31    68     1.63907   119.44722  -176.50279
   82    81 S   OY   _O18    69     1.46169   103.42849  -177.99084
   83    81 S   OY   _O20    70     1.46170   104.32869    62.30157
   84    81 S   OY   _O21    71     1.46176   104.38896   -58.24467
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  14   7   2   1   1  11  11   4   1   1  13   6   9   6  12   5
   3   2   1  17   8   1   1  15   8  11   5  10   3  11   2   1
   5   4  10   7   3   2   1   1   7   3   8   3   2   1   1   4
   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    48    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    45    48    49    54    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    43    45    46    48    49    54    55    50    40    41    42  
   38    39    45    48    49    54    40  
   36    37  
   37  
    0  
   39    43    44    45    48    49    54    47    40    41    42  
   43    44    45    46    48    50    47    52    40    41    42  
   41    42    43    48  
   42  
    0  
   44    45    46    48    49    54    50    51    47    52    53    56    73  
   45    46    48    50    47    52  
   46    48    49    54    55    50    51    47    52  
   48    49    54    50    51    47  
   52    53    56    57    58    67    73    74    78    60    48    50  
   49    54    55    50    51  
   54    55    50  
   51    54  
    0  
   53    56    57    58    59    62    67    68    73    74    78    79    75    63    60    61    65  
   56    57    58    67    73    74    78    60  
   55  
    0  
   57    58    59    62    67    73    74    78    63    64    60    61    65    66    69  
   58    59    62    73    63    60    61    65  
   59    62    67    68    73    75    63    64    60    61    65  
   62    67    63    64    60  
   61    65    66    69    70    71    72    62    63    73  
   65    66    69  
   67    68    73    74    78    75    76    77    80    63    64  
   64    67  
    0  
   66    69    70    71    72  
   69    70    71    72  
   68    73    74    78    79    75    76    77    80    81  
   73    74    78    75    76    77    80  
   70    71    72  
   71    72  
   72  
    0  
   74    78    79    75    76    77    80  
   78    79    75  
   76    77    80    81    82    83    84    78  
   77    80    81  
   80    81  
   79  
    0  
   81    82    83    84  
   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   3.5500   0.0760  -0.516200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.8500   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   42   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   43   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   48   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   51   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   52   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   54   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   55   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   56   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.5000   0.0660   0.264700   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   60   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   61   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   62   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   63   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   64   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   65   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   66   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   67   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660   0.205000   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   0.051100   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   80   2.9000   0.1400  -0.500300   1.7660   1.5600   0.020110767  -0.896042159
   81   3.5500   0.2500   1.628500   2.0025   1.7750   0.025682759  -1.666211680
   82   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
   83   2.9600   0.1700  -0.766433   1.6780   1.4800   0.001000000  -0.126889456
   84   2.9600   0.1700  -0.766433   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   317.000  1.510
   33    48   268.000  1.529
   38    39   440.000  1.360
   38    40   465.000  1.376
   39    43   320.000  1.380
   43    44   340.000  1.090
   43    45   250.000  1.527
   43    47   320.000  1.380
   45    46   340.000  1.090
   45    48   268.000  1.529
   45    50   320.000  1.410
   48    49   340.000  1.090
   48    54   320.000  1.410
   54    55   553.000  0.945
   50    51   553.000  0.945
   47    52   320.000  1.410
   52    53   340.000  1.090
   52    56   268.000  1.529
   52    73   268.000  1.529
   56    57   340.000  1.090
   56    58   250.000  1.527
   56    60   337.000  1.449
   58    59   340.000  1.090
   58    62   320.000  1.380
   58    63   380.000  1.407
   62    67   320.000  1.410
   67    68   340.000  1.090
   67    73   268.000  1.529
   67    75   268.000  1.529
   73    74   340.000  1.090
   73    78   320.000  1.410
   78    79   553.000  0.945
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    80   320.000  1.410
   80    81   335.000  1.682
   81    82   735.000  1.471
   81    83   735.000  1.471
   81    84   735.000  1.471
   63    64   553.000  0.945
   60    61   434.000  1.010
   60    65   490.000  1.335
   65    66   570.000  1.229
   65    69   317.000  1.522
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   40    41   745.000  1.250
   40    42   745.000  1.250
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    48    75.00000  111.63000
   33    38    39    85.00000  112.85300
   33    38    40    70.00000  124.00000
   33    48    45    58.35000  112.70000
   33    48    49    37.50000  110.70000
   33    48    54    50.00000  109.50000
   38    33    34    35.00000  109.50000
   38    39    43    85.00000  113.97000
   38    40    41    65.00000  137.10300
   38    40    42    65.00000  137.10300
   39    43    44    35.00000  109.50000
   39    43    45    90.00000  108.56700
   39    43    47    92.60000  111.55000
   43    45    46    45.00000  108.72000
   43    45    48    75.00000  109.43000
   43    45    50    90.00000  111.58700
   43    47    52    60.00000  109.50000
   45    43    44    45.00000  112.01100
   45    48    49    37.50000  110.70000
   45    48    54    50.00000  109.50000
   45    50    51    55.00000  108.50000
   48    33    34    37.50000  110.70000
   48    33    38    70.00000  112.02700
   48    45    46    37.50000  110.70000
   48    54    55    55.00000  108.50000
   54    48    49    35.00000  109.50000
   50    45    46    35.00000  109.50000
   50    45    48    50.00000  109.50000
   47    43    44    35.00000  109.50000
   47    43    45    90.00000  108.56700
   47    52    53    35.00000  109.50000
   47    52    56    50.00000  109.50000
   47    52    73    50.00000  109.50000
   52    56    57    37.50000  110.70000
   52    56    58    75.00000  109.43000
   52    56    60    70.00000  110.72300
   52    73    67    58.35000  112.70000
   52    73    74    37.50000  110.70000
   52    73    78    50.00000  109.50000
   56    52    53    37.50000  110.70000
   56    58    59    45.00000  112.01100
   56    58    62    90.00000  108.56700
   56    58    63    90.00000  110.19100
   56    60    61    38.00000  118.40000
   56    60    65    50.00000  121.90000
   58    56    57    45.00000  108.72000
   58    62    67    60.00000  109.50000
   58    63    64    70.00000  107.92000
   62    58    59    35.00000  109.50000
   62    67    68    35.00000  109.50000
   62    67    73    50.00000  109.50000
   62    67    75    50.00000  109.50000
   67    73    74    37.50000  110.70000
   67    73    78    50.00000  109.50000
   67    75    76    37.50000  110.70000
   67    75    77    37.50000  110.70000
   67    75    80    50.00000  109.50000
   73    52    53    37.50000  110.70000
   73    52    56    58.35000  112.70000
   73    67    68    37.50000  110.70000
   73    78    79    55.00000  108.50000
   78    73    74    35.00000  109.50000
   75    67    68    37.50000  110.70000
   75    67    73    58.35000  112.70000
   75    80    81   100.00000  113.05000
   77    75    76    33.00000  107.80000
   80    75    76    35.00000  109.50000
   80    75    77    35.00000  109.50000
   80    81    82   135.00000  106.70400
   80    81    83   135.00000  106.70400
   80    81    84   135.00000  106.70400
   83    81    82   115.00000  120.17200
   84    81    82   115.00000  120.17200
   84    81    83   115.00000  120.17200
   63    58    59    60.00000  108.02500
   63    58    62   110.00000  112.08000
   60    56    57    35.00000  109.50000
   60    56    58    70.00000  110.72300
   60    65    66    80.00000  122.90000
   60    65    69    70.00000  116.60000
   65    60    61    35.00000  119.80000
   65    69    70    35.00000  109.50000
   65    69    71    35.00000  109.50000
   65    69    72    35.00000  109.50000
   69    65    66    80.00000  120.40000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   40    38    39    80.00000  120.01400
   42    40    41    65.00000  121.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    48   0.01700  1.0 1.0
   24    29    33    48  -0.23550 -1.0 2.0
   24    29    33    48   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   0.09700  1.0 1.0
   29    33    38    39   0.15600 -1.0 2.0
   29    33    38    39  -0.50800  1.0 3.0
   29    33    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    48    45   0.44750  1.0 1.0
   29    33    48    45  -0.17800 -1.0 2.0
   29    33    48    45   0.20200  1.0 3.0
   29    33    48    49   0.15000  1.0 3.0
   29    33    48    54   0.56750  1.0 1.0
   29    33    48    54  -0.07550 -1.0 2.0
   29    33    48    54   0.20000  1.0 3.0
   33    38    39    43   2.00000 -1.0 2.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    42   7.00000 -1.0 2.0
   33    48    54    55  -0.11600  1.0 1.0
   33    48    54    55  -0.09450 -1.0 2.0
   33    48    54    55   0.21250  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    48    45   0.15000  1.0 3.0
   34    33    48    49   0.15000  1.0 3.0
   34    33    48    54   0.23400  1.0 3.0
   38    33    48    45   0.34400  1.0 1.0
   38    33    48    45   0.09450 -1.0 2.0
   38    33    48    45   0.11100  1.0 3.0
   38    33    48    49   0.15000  1.0 3.0
   38    33    48    54   1.05650  1.0 1.0
   38    33    48    54   0.15600 -1.0 2.0
   38    33    48    54   0.53150  1.0 3.0
   38    39    43    44   0.08050  1.0 3.0
   38    39   -43    45  -0.46850  1.0 1.0
   38    39   -43    45   0.09300 -1.0 2.0
   38    39   -43    45  -0.12850  1.0 3.0
   38    39    43    47  -0.48150  1.0 1.0
   38    39    43    47   0.09250 -1.0 2.0
   38    39    43    47  -0.12850  1.0 3.0
   39    38    40    41   7.00000 -1.0 2.0
   39    38    40    42   7.00000 -1.0 2.0
   39    43    45    46   0.23400  1.0 3.0
   39    43    45    48   0.62750  1.0 1.0
   39    43    45    48  -0.30950 -1.0 2.0
   39    43    45    48   0.27300  1.0 3.0
   39    43    45    50   3.69350  1.0 1.0
   39    43    45    50  -1.82950 -1.0 2.0
   39    43    47    52  -0.53350  1.0 1.0
   39    43    47    52  -0.78350 -1.0 2.0
   39    43    47    52   0.33750  1.0 3.0
   43    45   -48    33   3.97050  1.0 1.0
   43    45    48    49   0.15000  1.0 3.0
   43    45    48    54   0.86500  1.0 1.0
   43    45    48    54  -0.17500 -1.0 2.0
   43    45    48    54   0.20800  1.0 3.0
   43    45    50    51  -0.11600  1.0 1.0
   43    45    50    51  -0.09450 -1.0 2.0
   43    45    50    51   0.21250  1.0 3.0
   43    47    52    53   0.37050  1.0 3.0
   43    47    52    56   0.06250  1.0 1.0
   43    47    52    56  -0.01100 -1.0 2.0
   43    47    52    56   0.28050  1.0 3.0
   43    47    52    73   0.06250  1.0 1.0
   43    47    52    73  -0.01100 -1.0 2.0
   43    47    52    73   0.28050  1.0 3.0
   44    43    45    46   0.15000  1.0 3.0
   44    43    45    48   0.15000  1.0 3.0
   44    43    45    50   0.23400  1.0 3.0
   44    43    47    52   0.37050  1.0 3.0
   45    43    47    52   0.06250  1.0 1.0
   45    43    47    52  -0.01100 -1.0 2.0
   45    43    47    52   0.28050  1.0 3.0
   45    48    54    55  -0.11600  1.0 1.0
   45    48    54    55  -0.09450 -1.0 2.0
   45    48    54    55   0.21250  1.0 3.0
   46    45    48    33   0.15000  1.0 3.0
   46    45    48    49   0.15000  1.0 3.0
   46    45    48    54   0.23400  1.0 3.0
   46    45    50    51   0.19450  1.0 3.0
   48    33   -38    39   0.09700  1.0 1.0
   48    33   -38    39   0.15600 -1.0 2.0
   48    33   -38    39  -0.50800  1.0 3.0
   48    33    38    40   0.09850  1.0 1.0
   48    33    38    40   0.15250 -1.0 2.0
   48    33    38    40  -0.50650  1.0 3.0
   48    45    50    51  -0.11600  1.0 1.0
   48    45    50    51  -0.09450 -1.0 2.0
   48    45    50    51   0.21250  1.0 3.0
   49    48    54    55   0.19450  1.0 3.0
   50    45    48    33   0.86500  1.0 1.0
   50    45    48    33  -0.17500 -1.0 2.0
   50    45    48    33   0.20800  1.0 3.0
   50    45    48    49   0.23400  1.0 3.0
   50    45    48    54   3.75450  1.0 1.0
   47    43    45    46   0.23400  1.0 3.0
   47    43    45    48   0.62750  1.0 1.0
   47    43    45    48  -0.30950 -1.0 2.0
   47    43    45    48   0.27300  1.0 3.0
   47    43    45    50   3.69350  1.0 1.0
   47    43    45    50  -1.82950 -1.0 2.0
   47    52    56    57   0.23400  1.0 3.0
   47    52    56    58   0.62750  1.0 1.0
   47    52    56    58  -0.30950 -1.0 2.0
   47    52    56    58   0.27300  1.0 3.0
   47    52    56    60   1.12100  1.0 1.0
   47    52    56    60  -0.16500 -1.0 2.0
   47    52    73    67   0.62750  1.0 1.0
   47    52    73    67  -0.30950 -1.0 2.0
   47    52    73    67   0.27300  1.0 3.0
   47    52    73    74   0.23400  1.0 3.0
   47    52    73    78   3.69350  1.0 1.0
   47    52    73    78  -1.82950 -1.0 2.0
   52    56    58    59   0.15000  1.0 3.0
   52    56    58    62   0.62750  1.0 1.0
   52    56    58    62  -0.30950 -1.0 2.0
   52    56    58    62   0.27300  1.0 3.0
   52    56    58    63   0.86500  1.0 1.0
   52    56    58    63  -0.17500 -1.0 2.0
   52    56    58    63   0.20800  1.0 3.0
   52    56    60    61   0.00000  1.0 1.0
   52    56    60    65  -0.43950  1.0 1.0
   52    56    60    65  -0.08100 -1.0 2.0
   52    56    60    65   0.03350  1.0 3.0
   52    73    78    79  -0.11600  1.0 1.0
   52    73    78    79  -0.09450 -1.0 2.0
   52    73    78    79   0.21250  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    58   0.15000  1.0 3.0
   53    52    56    60   0.15000  1.0 3.0
   53    52    73    67   0.15000  1.0 3.0
   53    52    73    74   0.15000  1.0 3.0
   53    52    73    78   0.23400  1.0 3.0
   56    52    73    67   0.56750  1.0 1.0
   56    52    73    67  -0.07550 -1.0 2.0
   56    52    73    67   0.20000  1.0 3.0
   56    52    73    74   0.15000  1.0 3.0
   56    52    73    78   0.86500  1.0 1.0
   56    52    73    78  -0.17500 -1.0 2.0
   56    52    73    78   0.20800  1.0 3.0
   56    58   -62    67   0.06250  1.0 1.0
   56    58   -62    67  -0.01100 -1.0 2.0
   56    58   -62    67   0.28050  1.0 3.0
   56    58    63    64  -0.11600  1.0 1.0
   56    58    63    64  -0.09450 -1.0 2.0
   56    58    63    64   0.21250  1.0 3.0
   56    60    65    66   3.04450 -1.0 2.0
   56    60    65    69   1.49850  1.0 1.0
   56    60    65    69   1.53950 -1.0 2.0
   57    56    58    59   0.15000  1.0 3.0
   57    56    58    62   0.23400  1.0 3.0
   57    56    58    63   0.23400  1.0 3.0
   57    56    60    61   0.00000  1.0 1.0
   57    56    60    65   0.00000  1.0 1.0
   58    56    60    61   0.00000  1.0 1.0
   58    56    60    65  -0.43950  1.0 1.0
   58    56    60    65  -0.08100 -1.0 2.0
   58    56    60    65   0.03350  1.0 3.0
   58    62    67    68   0.37050  1.0 3.0
   58    62    67    73   0.06250  1.0 1.0
   58    62    67    73  -0.01100 -1.0 2.0
   58    62    67    73   0.28050  1.0 3.0
   58    62    67    75   0.06250  1.0 1.0
   58    62    67    75  -0.01100 -1.0 2.0
   58    62    67    75   0.28050  1.0 3.0
   59    58    62    67   0.37050  1.0 3.0
   59    58    63    64   0.19450  1.0 3.0
   62    58    63    64  -0.50000  1.0 1.0
   62    58    63    64  -0.73950 -1.0 2.0
   62    58    63    64   0.17150  1.0 3.0
   62    67   -73    52   0.62750  1.0 1.0
   62    67   -73    52  -0.30950 -1.0 2.0
   62    67   -73    52   0.27300  1.0 3.0
   62    67    73    74   0.23400  1.0 3.0
   62    67    73    78   3.69350  1.0 1.0
   62    67    73    78  -1.82950 -1.0 2.0
   62    67    75    76   0.23400  1.0 3.0
   62    67    75    77   0.23400  1.0 3.0
   62    67    75    80   1.11900  1.0 1.0
   62    67    75    80  -1.16350 -1.0 2.0
   62    67    75    80  -0.34150  1.0 3.0
   67    73    78    79  -0.11600  1.0 1.0
   67    73    78    79  -0.09450 -1.0 2.0
   67    73    78    79   0.21250  1.0 3.0
   67    75    80    81   0.37500  1.0 3.0
   68    67    73    52   0.15000  1.0 3.0
   68    67    73    74   0.15000  1.0 3.0
   68    67    73    78   0.23400  1.0 3.0
   68    67    75    76   0.15000  1.0 3.0
   68    67    75    77   0.15000  1.0 3.0
   68    67    75    80   0.23400  1.0 3.0
   73    52    56    57   0.15000  1.0 3.0
   73    52   -56    58   3.97050  1.0 1.0
   73    52    56    60  -0.27100  1.0 1.0
   73    52    56    60  -0.01700 -1.0 2.0
   73    52    56    60  -0.48600  1.0 3.0
   73    67    75    76   0.15000  1.0 3.0
   73    67    75    77   0.15000  1.0 3.0
   73    67    75    80   0.62750  1.0 1.0
   73    67    75    80  -0.30950 -1.0 2.0
   73    67    75    80   0.27300  1.0 3.0
   74    73    78    79   0.19450  1.0 3.0
   75    67    73    52   0.56750  1.0 1.0
   75    67    73    52  -0.07550 -1.0 2.0
   75    67    73    52   0.20000  1.0 3.0
   75    67    73    74   0.15000  1.0 3.0
   75    67    73    78   0.86500  1.0 1.0
   75    67    73    78  -0.17500 -1.0 2.0
   75    67    73    78   0.20800  1.0 3.0
   75    80    81    82   0.29800  1.0 3.0
   75    80    81    83   0.29800  1.0 3.0
   75    80    81    84   0.29800  1.0 3.0
   76    75    80    81   0.00000  1.0 1.0
   77    75    80    81   0.00000  1.0 1.0
   63    58    62    67  -0.81800  1.0 1.0
   60    56    58    59   0.15000  1.0 3.0
   60    56    58    62   1.12100  1.0 1.0
   60    56    58    62  -0.16500 -1.0 2.0
   60    56    58    63   2.76900  1.0 1.0
   60    56    58    63  -0.24350 -1.0 2.0
   60    56    58    63  -0.78250  1.0 3.0
   60    65    69    70   0.00000  1.0 1.0
   60    65    69    71   0.00000  1.0 1.0
   60    65    69    72   0.00000  1.0 1.0
   61    60    65    66   2.45000 -1.0 2.0
   61    60    65    69   2.45000 -1.0 2.0
   66    65    69    70   0.00000  1.0 1.0
   66    65    69    71   0.00000  1.0 1.0
   66    65    69    72   0.00000  1.0 1.0
   40    38    39    43  -2.26850  1.0 1.0
   40    38    39    43   3.39050 -1.0 2.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    39    38    40   1.10000 -1.0 2.0
   61    65    60    56   1.00000 -1.0 2.0
   60    69    65    66  10.50000 -1.0 2.0
   41    42    40    38   1.10000 -1.0 2.0
END
