* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    150    247     448
    1     0 S   NP   _N1_     1    32.37015   101.59563   -23.54556
    2     1 S   H    _HN1     2     1.03469   168.75861    -9.35265
    3     1 S   H    _H1_     3     1.02868    71.22243   -96.83568
    4     1 S   H    _H2_     4     1.02742    82.98039   152.19109
    5     1 S   CT   _CA1     5     1.50162    59.37812    32.59876
    6     5 S   HC   _HA1     6     1.09545   104.97223   125.58649
    7     5 S   CO3  _C1_     7     1.53712   113.30591     4.88299
    8     7 S   O2Z  _O11     8     1.26417   115.07491   -30.47592
    9     7 S   O2Z  _O12     9     1.26239   115.11131   148.97929
   10     5 S   CT   _CB1    10     1.52953   107.32611  -115.97803
   11    10 S   HC   HB11    11     1.09557   109.27058   -40.70113
   12    10 S   HC   HB12    12     1.09837   110.49157    74.86808
   13    10 S   CT   _CG1    13     1.53258   113.12450  -163.12470
   14    13 S   HC   HG11    14     1.09529   110.99134   -92.08662
   15    13 S   HC   HG12    15     1.09633   111.53722    27.45278
   16    13 S   C    _CD1    16     1.51477   109.23371   147.61587
   17    16 S   O    _OE1    17     1.22766   122.18198    93.32494
   18    16 S   N    _N2_    18     1.38412   112.19462   -83.30663
   19    18 S   H    _HN2    19     1.01834   119.11735    -6.53645
   20    18 S   CT1  _CA2    20     1.45943   123.38959   171.36967
   21    20 S   HC   _HA2    21     1.09670   108.80962    31.00658
   22    20 S   C    _C2_    22     1.53280   108.59433   -85.80871
   23    22 S   O    _O2_    23     1.23106   121.14899   151.93593
   24    20 S   CT   _CB2    32     1.53260   111.59655   154.63232
   25    24 S   HC   HB21    33     1.09341   109.50438    59.65440
   26    24 S   HC   HB22    34     1.09579   109.95290   177.48231
   27    22 S   N    _N3_    24     1.38401   114.35130   -35.54892
   28    27 S   H    _HN3    25     1.01561   119.28871     2.60940
   29    24 S   S    _SG2    35     1.83312   110.78028   -63.16364
   30    27 S   CT   _CA3    26     1.45265   123.36849  -177.53272
   31    30 S   HC   HA31    27     1.09556   108.20452   -46.09838
   32    30 S   HC   HA32    28     1.09548   107.22985    70.27423
   33    29 S   CT   _C18    36     1.88348   103.18323   153.08346
   34    33 S   OM   _O37    37     1.32119   111.61249    32.30455
   35    30 S   CO3  _C3_    29     1.53061   114.37177  -168.24289
   36    35 S   O2Z  _O31    30     1.26449   116.38120     4.12018
   37    35 S   O2Z  _O32    31     1.26422   114.40735  -176.16386
   38    33 S   CM   _C19    38     1.52697   107.86216   -90.34257
   39    33 S   CT   _C17    69     1.56015   108.99797   149.98064
   40    39 S   HC   _H4_    70     1.09927   110.16254  -161.67745
   41    38 S   CMA  _C21    39     1.36515   126.68778  -106.91542
   42    41 S   OM   _O34    40     1.27151   128.55802   172.30966
   43    39 S   NP   _N5_    71     1.49953   109.89743   -47.85592
   44    43 S   H    _H16    72     1.02777   110.90955    67.97466
   45    43 S   H    _H17    73     1.02899   108.93445   -49.77056
   46    43 S   H    _H18    74     1.02603   112.69201  -169.25061
   47    38 S   C    _C20    77     1.50637   118.61980    70.49554
   48    47 S   O    _O33    78     1.22692   122.80813   -83.09290
   49    41 S   CT   _C22    41     1.59224   119.87360    -3.56233
   50    47 S   N    _N4_    79     1.37507   112.84517    97.72949
   51    50 S   H    _H13    80     1.01447   121.52851     0.59970
   52    50 S   H    _H14    81     1.01233   120.76957   179.17055
   53    49 S   CMA  _C23    42     1.59612   116.64140  -102.09523
   54    53 S   OM   _O35    43     1.26667   111.81562   -34.84144
   55    49 S   OH   _O36    75     1.45208   108.52859   138.57060
   56    55 S   HO   _H15    76     0.97472   104.81742    44.85425
   57    53 S   CM   _C13    44     1.36808   119.48563   145.97566
   58    57 S   CM   _C14    45     1.46692   124.94436    -0.24469
   59    57 S   CO4  _C12    56     1.50960   118.59534   177.33920
   60    59 S   O    _O38    57     1.22566   124.29466   -26.09945
   61    58 S   CM   _C5_    46     1.35429   122.00519  -167.09943
   62    58 S   CT   _C15    64     1.50661   114.64537    11.86825
   63    62 S   HC   _H11    65     1.09776   108.75986    78.84398
   64    62 S   HC   _H12    66     1.09320   112.89375  -164.58710
   65    61 S   CA   _C6_    47     1.48916   119.57556     5.18690
   66    61 S   CT   _C4_    60     1.51023   123.50502  -174.92576
   67    66 S   HC   _H5_    61     1.09490   110.62642  -102.95944
   68    66 S   HC   _H6_    62     1.09282   113.29431    18.61175
   69    66 S   HC   _H7_    63     1.09616   110.95385   135.98866
   70    49 S   CT   _C16    67     1.55436   109.64064    24.52806
   71    70 S   HC   _H3_    68     1.09955   108.67337    65.78197
   72    65 S   CA   _C7_    48     1.40861   121.56104   165.92959
   73    72 S   HA   _H8_    49     1.08718   121.40545    -1.45145
   74    72 S   CA   _C8_    50     1.39710   121.54211   179.05457
   75    74 S   HA   _H9_    51     1.08641   119.93554  -179.96044
   76    74 S   CA   _C9_    52     1.38808   120.03694     0.09279
   77    76 S   HA   _H10    53     1.08639   119.90337  -180.00000
   78    76 S   CA   _C10    54     1.39183   119.53728     0.33920
   79    65 S   CA   _C11    55     1.40464   120.66488   -14.19399
   80    78 S   OH   _O39    58     1.36972   115.86108   179.28454
   81    80 S   HO   _H19    59     0.97444   108.74550   177.45663
  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
  17   7   2   1   1  14  16   8  13   5   7   3   2   1   5   3
  12   2   1   1  12   5   5   1  12  15   9   3  14   6   3   2
  12   5   2   1   1   1   1   7   4   6   3   5   3   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    70    39    40    43    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    49    62    70    71    39    40    43    44    45    46    47    48    50  
   38    41    70    39    40    43    47  
   36    37  
   37  
    0  
   41    42    49    53    70    39    40    43    55    47    48    50    51    52  
   40    43    44    45    46    55    47    41    49    53    58    62    63    64    70    71  
   43    44    45    46    49    62    70    71  
   42    49    53    54    57    62    70    71    55    56    47    48    50  
   49    53    70    55    47  
   44    45    46    49    62    70    71  
   45    46    70  
   46    70  
   70  
   48    50    51    52    49  
   50    51    52  
   53    54    57    58    59    62    63    64    70    71    55    56  
   51    52  
   52  
    0  
   54    57    58    61    79    59    60    62    70    71    55    56  
   57    58    59    70    55  
   56    57    62    70    71  
   70  
   58    61    65    78    79    59    60    66    62    63    64    70  
   61    65    72    79    59    60    66    67    68    69    62    63    64    70    71  
   60    80    62    61    65    72    76    78    79  
   65    78    79  
   65    72    73    74    78    79    66    67    68    69    62    63    64    70  
   63    64    70    71    65    66  
   64    70    71  
   70    71  
   72    73    74    75    76    78    79    80    66    67    68    69  
   67    68    69    72    79  
   68    69  
   69  
    0  
   71  
    0  
   73    74    75    76    77    78    79  
   74    75    76    79  
   75    76    77    78    79    80  
   76    77    78  
   77    78    79    80    81  
   78    79    80  
   79    80    81  
   80    81  
   81  
    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  -0.175000   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   4.2000   0.3000  -0.012500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   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  -0.657900   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   41   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.2500   0.1700  -0.300000   2.1950   1.9500   0.003973653   1.685851020
   44   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
   45   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
   46   0.5000   0.0300   0.330000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.7500   0.1050   0.556700   1.9250   1.7000   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   49   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   50   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   51   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   52   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   53   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   54   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   55   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   56   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   57   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   60   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   61   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   62   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   65   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   66   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   72   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   74   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   76   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   77   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   78   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   79   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   80   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.435000   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   570.000  1.307
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    41   465.000  1.376
   38    47   410.000  1.444
   41    42   745.000  1.250
   41    49   270.000  1.512
   49    53   270.000  1.512
   49    70   268.000  1.529
   49    55   320.000  1.410
   53    54   745.000  1.250
   53    57   465.000  1.376
   57    58   380.000  1.444
   57    59   320.000  1.462
   58    61   549.000  1.340
   58    62   317.000  1.510
   61    65   320.000  1.460
   61    66   317.000  1.510
   65    72   469.000  1.400
   65    79   469.000  1.400
   72    73   367.000  1.080
   72    74   469.000  1.400
   74    75   367.000  1.080
   74    76   469.000  1.400
   76    77   367.000  1.080
   76    78   469.000  1.400
   78    79   469.000  1.400
   78    80   450.000  1.364
   79    59   310.000  1.470
   59    60   570.000  1.229
   80    81   553.000  0.945
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    70   268.000  1.529
   70    71   340.000  1.090
   70    39   268.000  1.529
   39    40   340.000  1.090
   39    43   367.000  1.471
   43    44   434.000  1.010
   43    45   434.000  1.010
   43    46   434.000  1.010
   55    56   553.000  0.945
   47    48   570.000  1.229
   47    50   490.000  1.335
   50    51   434.000  1.010
   50    52   434.000  1.010
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    85.00000  114.68000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    47    70.00000  119.70000
   33    39    70    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    43    80.00000  111.20000
   38    33    34    85.00000  110.90400
   38    41    42    65.00000  137.10300
   38    41    49    65.00000  122.18000
   38    47    48    80.00000  125.30000
   38    47    50    80.00000  111.56200
   41    49    53    70.00000  110.12100
   41    49    70    70.00000  112.02700
   41    49    55    90.00000  110.39200
   49    41    42    85.00000  112.85300
   49    53    54    85.00000  112.85300
   49    53    57    65.00000  122.18000
   49    70    62    58.35000  112.70000
   49    70    71    37.50000  110.70000
   49    70    39    58.35000  112.70000
   49    55    56    55.00000  108.50000
   53    57    58    70.00000  117.34000
   53    57    59    60.00000  125.92000
   57    53    54    65.00000  137.10300
   57    58    61    70.00000  123.01800
   57    58    62    70.00000  124.00000
   57    59    79    65.00000  117.02400
   57    59    60    80.00000  123.72100
   58    61    65    60.00000  123.20500
   58    61    66    70.00000  124.00000
   58    62    63    35.00000  109.50000
   58    62    64    35.00000  109.50000
   58    62    70    70.00000  112.02700
   61    65    72    60.00000  120.93500
   61    65    79    60.00000  120.93500
   61    66    67    35.00000  109.50000
   61    66    68    35.00000  109.50000
   61    66    69    35.00000  109.50000
   65    72    73    35.00000  120.00000
   65    72    74    63.00000  120.00000
   65    79    78    63.00000  120.00000
   65    79    59    60.00000  119.52600
   72    74    75    35.00000  120.00000
   72    74    76    63.00000  120.00000
   74    72    73    35.00000  120.00000
   74    76    77    35.00000  120.00000
   74    76    78    63.00000  120.00000
   76    74    75    35.00000  120.00000
   76    78    79    63.00000  120.00000
   76    78    80    70.00000  120.00000
   78    76    77    35.00000  120.00000
   78    79    59    60.00000  119.52600
   78    80    81    35.00000  113.00000
   79    65    72    63.00000  120.00000
   79    59    60    75.00000  123.78400
   59    57    58    65.00000  118.96000
   80    78    79    70.00000  120.00000
   66    61    65    65.00000  118.87000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   62    58    61    70.00000  124.00000
   62    70    71    37.50000  110.70000
   62    70    39    58.35000  112.70000
   64    62    63    33.00000  107.80000
   70    49    53    70.00000  112.02700
   70    62    63    37.50000  110.70000
   70    62    64    37.50000  110.70000
   70    39    40    37.50000  110.70000
   70    39    43    80.00000  111.20000
   39    33    34    50.00000  109.50000
   39    33    38    70.00000  112.02700
   39    70    71    37.50000  110.70000
   39    43    44    35.00000  109.50000
   39    43    45    35.00000  109.50000
   39    43    46    35.00000  109.50000
   43    39    40    35.00000  109.50000
   45    43    44    35.00000  109.50000
   46    43    44    35.00000  109.50000
   46    43    45    35.00000  109.50000
   55    49    53    90.00000  110.39200
   55    49    70    50.00000  109.50000
   47    38    41    60.00000  120.04000
   47    50    51    35.00000  119.80000
   47    50    52    35.00000  119.80000
   50    47    48    80.00000  122.90000
   52    50    51    35.00000  120.00000
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   0.13850  1.0 1.0
   24    29    33    34  -1.34450 -1.0 2.0
   24    29    33    34   0.57400  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    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    47   0.09700  1.0 1.0
   29    33    38    47   0.15600 -1.0 2.0
   29    33    38    47  -0.50800  1.0 3.0
   29    33    39    70   0.44750  1.0 1.0
   29    33    39    70  -0.17800 -1.0 2.0
   29    33    39    70   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.56750  1.0 1.0
   29    33    39    43  -0.07550 -1.0 2.0
   29    33    39    43   0.20000  1.0 3.0
   33    38    41    42   7.00000 -1.0 2.0
   33    38    41    49   7.00000 -1.0 2.0
   33    38    47    48  -0.64400  1.0 1.0
   33    38    47    48   0.26850 -1.0 2.0
   33    38    47    50   1.59650  1.0 1.0
   33    38    47    50   0.42750 -1.0 2.0
   33    38    47    50  -0.48350  1.0 3.0
   33    39    43    44   0.17350  1.0 3.0
   33    39    43    45   0.17350  1.0 3.0
   33    39    43    46   0.17350  1.0 3.0
   34    33    38    41   0.39000  1.0 1.0
   34    33    38    41  -0.05800 -1.0 2.0
   34    33    38    41  -0.55150  1.0 3.0
   34    33    38    47   0.09700  1.0 1.0
   34    33    38    47   0.15600 -1.0 2.0
   34    33    38    47  -0.50800  1.0 3.0
   34    33    39    70   0.62750  1.0 1.0
   34    33    39    70  -0.30950 -1.0 2.0
   34    33    39    70   0.27300  1.0 3.0
   34    33    39    40   0.23400  1.0 3.0
   34    33    39    43   1.69300  1.0 1.0
   34    33    39    43  -0.48450 -1.0 2.0
   38    33    39    70   0.34400  1.0 1.0
   38    33    39    70   0.09450 -1.0 2.0
   38    33    39    70   0.11100  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43  -0.47300  1.0 1.0
   38    33    39    43   0.29700 -1.0 2.0
   38    33    39    43   0.83300  1.0 3.0
   38    41    49    53  -0.28300  1.0 1.0
   38    41    49    53   0.26700 -1.0 2.0
   38    41    49    53  -0.63300  1.0 3.0
   38    41   -49    70   0.09850  1.0 1.0
   38    41   -49    70   0.15250 -1.0 2.0
   38    41   -49    70  -0.50650  1.0 3.0
   38    41    49    55   0.67800  1.0 1.0
   38    41    49    55   0.47050 -1.0 2.0
   38    41    49    55  -0.62500  1.0 3.0
   38    47    50    51   2.56700 -1.0 2.0
   38    47    50    52   2.56700 -1.0 2.0
   41    38    47    48   1.00000 -1.0 2.0
   41    38    47    50   0.49500  1.0 1.0
   41    38    47    50   1.31600 -1.0 2.0
   41    38    47    50  -0.02300  1.0 3.0
   41    49    53    54   0.09700  1.0 1.0
   41    49    53    54   0.15600 -1.0 2.0
   41    49    53    54  -0.50800  1.0 3.0
   41    49    53    57  -0.28300  1.0 1.0
   41    49    53    57   0.26700 -1.0 2.0
   41    49    53    57  -0.63300  1.0 3.0
   41    49    70    62   0.34400  1.0 1.0
   41    49    70    62   0.09450 -1.0 2.0
   41    49    70    62   0.11100  1.0 3.0
   41    49    70    71   0.15000  1.0 3.0
   41    49    70    39   0.34400  1.0 1.0
   41    49    70    39   0.09450 -1.0 2.0
   41    49    70    39   0.11100  1.0 3.0
   41    49    55    56  -0.07800  1.0 1.0
   41    49    55    56  -0.21500 -1.0 2.0
   41    49    55    56  -0.03150  1.0 3.0
   42    41    49    53   0.09700  1.0 1.0
   42    41    49    53   0.15600 -1.0 2.0
   42    41    49    53  -0.50800  1.0 3.0
   42    41    49    70   0.09700  1.0 1.0
   42    41    49    70   0.15600 -1.0 2.0
   42    41    49    70  -0.50800  1.0 3.0
   42    41    49    55   0.09700  1.0 1.0
   42    41    49    55   0.15600 -1.0 2.0
   42    41    49    55  -0.50800  1.0 3.0
   49    53    57    58   7.00000 -1.0 2.0
   49    53    57    59   7.00000 -1.0 2.0
   49    70   -39    33   0.56750  1.0 1.0
   49    70   -39    33  -0.07550 -1.0 2.0
   49    70   -39    33   0.20000  1.0 3.0
   49    70    39    40   0.15000  1.0 3.0
   49    70    39    43   1.36600  1.0 1.0
   49    70    39    43  -0.11450 -1.0 2.0
   49    70    39    43   0.24250  1.0 3.0
   53    49    70    62   0.34400  1.0 1.0
   53    49    70    62   0.09450 -1.0 2.0
   53    49    70    62   0.11100  1.0 3.0
   53    49    70    71   0.15000  1.0 3.0
   53    49    70    39   0.34400  1.0 1.0
   53    49    70    39   0.09450 -1.0 2.0
   53    49    70    39   0.11100  1.0 3.0
   53    49    55    56  -0.07800  1.0 1.0
   53    49    55    56  -0.21500 -1.0 2.0
   53    49    55    56  -0.03150  1.0 3.0
   53    57    58    61   0.28850  1.0 1.0
   53    57    58    61   2.61350 -1.0 2.0
   53    57    58    61   0.78400  1.0 3.0
   53    57   -58    62  -0.18600  1.0 3.0
   53    57    59    79  -1.65800  1.0 1.0
   53    57    59    79   0.77650 -1.0 2.0
   53    57    59    60   1.00000 -1.0 2.0
   54    53    57    58   7.00000 -1.0 2.0
   54    53    57    59   7.00000 -1.0 2.0
   57    58    61    65   7.00000 -1.0 2.0
   57    58    61    66   7.00000 -1.0 2.0
   57    58    62    63   0.00000  1.0 1.0
   57    58    62    64   0.00000  1.0 1.0
   57    58    62    70   0.98200  1.0 1.0
   57    58    62    70  -0.11900 -1.0 2.0
   57    58    62    70   0.24250  1.0 3.0
   58    57    59    79  -1.65800  1.0 1.0
   58    57    59    79   0.77650 -1.0 2.0
   58    57    59    60   1.00000 -1.0 2.0
   58    61    65    72   0.15800  1.0 1.0
   58    61    65    72   1.85350 -1.0 2.0
   58    61    65    72  -0.48700  1.0 3.0
   58    61   -65    79   0.15800  1.0 1.0
   58    61   -65    79   1.85350 -1.0 2.0
   58    61   -65    79  -0.48700  1.0 3.0
   58    61    66    67   0.00000  1.0 1.0
   58    61    66    68   0.00000  1.0 1.0
   58    61    66    69   0.00000  1.0 1.0
   58    62   -70    49   0.34400  1.0 1.0
   58    62   -70    49   0.09450 -1.0 2.0
   58    62   -70    49   0.11100  1.0 3.0
   58    62    70    71   0.15000  1.0 3.0
   58    62    70    39   0.34400  1.0 1.0
   58    62    70    39   0.09450 -1.0 2.0
   58    62    70    39   0.11100  1.0 3.0
   61    58    62    63   0.00000  1.0 1.0
   61    58    62    64   0.00000  1.0 1.0
   61    58    62    70   0.09850  1.0 1.0
   61    58    62    70   0.15250 -1.0 2.0
   61    58    62    70  -0.50650  1.0 3.0
   61    65    72    73   3.62500 -1.0 2.0
   61    65    72    74   3.62500 -1.0 2.0
   61    65    79    78   3.62500 -1.0 2.0
   61    65    79    59   3.62500 -1.0 2.0
   65    61    66    67   0.77000  1.0 3.0
   65    61    66    68   0.77000  1.0 3.0
   65    61    66    69   0.77000  1.0 3.0
   65    72    74    75   3.62500 -1.0 2.0
   65    72    74    76   3.62500 -1.0 2.0
   65    79   -59    57  -0.11500  1.0 1.0
   65    79   -59    57   1.10450 -1.0 2.0
   65    79   -59    57  -0.48050  1.0 3.0
   65    79    59    60   1.05000 -1.0 2.0
   72    65    79    78   3.62500 -1.0 2.0
   72    65    79    59   3.62500 -1.0 2.0
   72    74    76    77   3.62500 -1.0 2.0
   72    74   -76    78   3.62500 -1.0 2.0
   73    72    74    75   3.62500 -1.0 2.0
   73    72    74    76   3.62500 -1.0 2.0
   74    76    78    79   3.62500 -1.0 2.0
   74    76    78    80   3.62500 -1.0 2.0
   75    74    76    77   3.62500 -1.0 2.0
   75    74    76    78   3.62500 -1.0 2.0
   76    78   -79    65   3.62500 -1.0 2.0
   76    78    79    59   3.62500 -1.0 2.0
   76    78    80    81   0.84100 -1.0 2.0
   77    76    78    79   3.62500 -1.0 2.0
   77    76    78    80   3.62500 -1.0 2.0
   78    79    59    57  -0.11500  1.0 1.0
   78    79    59    57   1.10450 -1.0 2.0
   78    79    59    57  -0.48050  1.0 3.0
   78    79    59    60   1.05000 -1.0 2.0
   79    65    72    73   3.62500 -1.0 2.0
   79    65   -72    74   3.62500 -1.0 2.0
   79    78    80    81   0.84100 -1.0 2.0
   59    57   -58    61  -0.18600  1.0 3.0
   59    57    58    62   1.08500 -1.0 2.0
   80    78    79    65   3.62500 -1.0 2.0
   80    78    79    59   3.62500 -1.0 2.0
   66    61    65    72  -0.02500  1.0 1.0
   66    61    65    72  -0.32150 -1.0 2.0
   66    61    65    72  -0.01500  1.0 3.0
   66    61    65    79  -0.02500  1.0 1.0
   66    61    65    79  -0.32150 -1.0 2.0
   66    61    65    79  -0.01500  1.0 3.0
   62    58    61    65   7.00000 -1.0 2.0
   62    58    61    66   7.00000 -1.0 2.0
   62    70    39    33   0.56750  1.0 1.0
   62    70    39    33  -0.07550 -1.0 2.0
   62    70    39    33   0.20000  1.0 3.0
   62    70    39    40   0.15000  1.0 3.0
   62    70    39    43   1.36600  1.0 1.0
   62    70    39    43  -0.11450 -1.0 2.0
   62    70    39    43   0.24250  1.0 3.0
   63    62    70    49   0.15000  1.0 3.0
   63    62    70    71   0.15000  1.0 3.0
   63    62    70    39   0.15000  1.0 3.0
   64    62    70    49   0.15000  1.0 3.0
   64    62    70    71   0.15000  1.0 3.0
   64    62    70    39   0.15000  1.0 3.0
   70    49    53    54   0.09700  1.0 1.0
   70    49    53    54   0.15600 -1.0 2.0
   70    49    53    54  -0.50800  1.0 3.0
   70    49   -53    57   0.09850  1.0 1.0
   70    49   -53    57   0.15250 -1.0 2.0
   70    49   -53    57  -0.50650  1.0 3.0
   70    49    55    56  -0.11600  1.0 1.0
   70    49    55    56  -0.09450 -1.0 2.0
   70    49    55    56   0.21250  1.0 3.0
   70    39    43    44   0.17350  1.0 3.0
   70    39    43    45   0.17350  1.0 3.0
   70    39    43    46   0.17350  1.0 3.0
   71    70    39    33   0.15000  1.0 3.0
   71    70    39    40   0.15000  1.0 3.0
   71    70    39    43   0.19200  1.0 3.0
   39    33   -38    41   0.09850  1.0 1.0
   39    33   -38    41   0.15250 -1.0 2.0
   39    33   -38    41  -0.50650  1.0 3.0
   39    33    38    47   0.09700  1.0 1.0
   39    33    38    47   0.15600 -1.0 2.0
   39    33    38    47  -0.50800  1.0 3.0
   40    39    43    44   0.13050  1.0 3.0
   40    39    43    45   0.13050  1.0 3.0
   40    39    43    46   0.13050  1.0 3.0
   55    49    53    54   0.09700  1.0 1.0
   55    49    53    54   0.15600 -1.0 2.0
   55    49    53    54  -0.50800  1.0 3.0
   55    49    53    57   0.67800  1.0 1.0
   55    49    53    57   0.47050 -1.0 2.0
   55    49    53    57  -0.62500  1.0 3.0
   55    49    70    62   0.86500  1.0 1.0
   55    49    70    62  -0.17500 -1.0 2.0
   55    49    70    62   0.20800  1.0 3.0
   55    49    70    71   0.23400  1.0 3.0
   55    49    70    39   0.86500  1.0 1.0
   55    49    70    39  -0.17500 -1.0 2.0
   55    49    70    39   0.20800  1.0 3.0
   47    38    41    42   7.00000 -1.0 2.0
   47    38    41    49   7.00000 -1.0 2.0
   48    47    50    51   2.45000 -1.0 2.0
   48    47    50    52   2.45000 -1.0 2.0
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
   33    47    38    41   1.10000 -1.0 2.0
   49    42    41    38   1.10000 -1.0 2.0
   49    54    53    57   1.10000 -1.0 2.0
   58    59    57    53   1.10000 -1.0 2.0
   57    62    58    61   1.10000 -1.0 2.0
   65    66    61    58   1.10000 -1.0 2.0
   72    79    65    61   4.00000 -1.0 2.0
   74    73    72    65   1.10000 -1.0 2.0
   76    75    74    72   1.10000 -1.0 2.0
   78    77    76    74   1.10000 -1.0 2.0
   79    80    78    76   4.00000 -1.0 2.0
   78    59    79    65   4.00000 -1.0 2.0
   57    79    59    60  10.50000 -1.0 2.0
   38    50    47    48  10.50000 -1.0 2.0
   52    47    50    51   1.00000 -1.0 2.0
END
