* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    152    225     436
    1     0 S   NP   _N1_     1    28.72009    95.10440   -21.14599
    2     1 S   H    _HN1     2     1.02836    31.16843   160.07992
    3     1 S   H    _H1_     3     1.02777    89.19555   -71.82003
    4     1 S   H    _H2_     4     1.02962    90.43517    36.50175
    5     1 S   CT   _CA1     5     1.50099   141.90285   161.60894
    6     5 S   HC   _HA1     6     1.09567   105.29000    58.30276
    7     5 S   CO3  _C1_     7     1.53813   112.37403   -62.06090
    8     7 S   O2Z  _O11     8     1.26355   114.99290   -43.63377
    9     7 S   O2Z  _O12     9     1.26227   114.94843   135.72489
   10     5 S   CT   _CB1    10     1.53100   107.45175   176.34698
   11    10 S   HC   HB11    11     1.09817   109.45512   -49.93664
   12    10 S   HC   HB12    12     1.09827   110.37072    66.64843
   13    10 S   CT   _CG1    13     1.53001   112.63604  -171.05541
   14    13 S   HC   HG11    14     1.09528   110.41907   -59.80789
   15    13 S   HC   HG12    15     1.09634   110.11262    59.22057
   16    13 S   C    _CD1    16     1.51814   112.14918   179.26805
   17    16 S   O    _OE1    17     1.22732   123.13915   -13.45063
   18    16 S   N    _N2_    18     1.38598   111.74516   167.55314
   19    18 S   H    _HN2    19     1.01586   119.05526     0.42704
   20    18 S   CT1  _CA2    20     1.46128   123.38672   179.33324
   21    20 S   HC   _HA2    21     1.09751   109.36531   -12.05010
   22    20 S   C    _C2_    22     1.53459   108.13845  -127.47414
   23    22 S   O    _O2_    23     1.23009   122.30860  -144.87953
   24    20 S   CT   _CB2    32     1.53403   111.79914   110.11790
   25    24 S   HC   HB21    33     1.09597   110.30934    53.67307
   26    24 S   HC   HB22    34     1.09336   109.76077   172.42972
   27    22 S   N    _N3_    24     1.38527   113.34107    42.46104
   28    27 S   H    _HN3    25     1.01521   118.94881    -0.50745
   29    24 S   S    _SG2    35     1.82843   111.90450   -67.09553
   30    27 S   CT   _CA3    26     1.45445   123.38717   175.01265
   31    30 S   HC   HA31    27     1.09526   109.18934    25.57149
   32    30 S   HC   HA32    28     1.09494   107.14137   142.57612
   33    29 S   CT   _C18    36     1.85041    99.91422  -172.99131
   34    33 S   HC   _H3_    37     1.08788   104.00980   -30.68203
   35    30 S   CO3  _C3_    29     1.52929   113.11773   -97.86173
   36    35 S   O2Z  _O31    30     1.26402   115.40644   -44.46122
   37    35 S   O2Z  _O32    31     1.26355   114.98221   136.46629
   38    33 S   CT   _C17    38     1.55791   109.34143    80.24149
   39    38 S   HC   _H43    39     1.09773   108.91830  -175.49915
   40    38 S   HC   _H44    40     1.09497   109.03462   -63.74802
   41    33 S   CT   _C19    52     1.58345   114.43839  -147.44856
   42    38 S   CM   _C5_    41     1.50645   117.30648    62.62542
   43    42 S   HC   _H23    42     1.08785   114.56345    74.21703
   44    41 S   CT   _C12    53     1.60794   114.76856    87.63345
   45    41 S   CT   _C15    76     1.55358   112.19822   -42.13750
   46    45 S   HC   _H37    77     1.09407   111.31885   -54.07811
   47    45 S   HC   _H38    78     1.09592   111.35472  -170.31266
   48    45 S   HC   _H39    79     1.08983   114.15874    66.98789
   49    41 S   OH   _O20    80     1.44940   108.93917  -155.69010
   50    49 S   HO   _H47    81     0.97082   109.25738    76.74566
   51    42 S   CM   _C6_    43     1.34746   128.22997  -108.02827
   52    44 S   CT   _C10    54     1.56880   116.21826   -61.67934
   53    52 S   HC   _H30    55     1.09638   110.20112    66.87931
   54    44 S   OH   _O19    74     1.45263   105.03811  -178.53393
   55    54 S   HO   _H46    75     0.97369   107.60529    82.16473
   56    51 S   CT   _C13    44     1.50653   120.27661  -179.15096
   57    56 S   HC   _H31    45     1.09496   110.24014   120.09931
   58    56 S   HC   _H32    46     1.09500   110.22226  -120.09241
   59    56 S   HC   _H33    47     1.09511   112.47199    -0.03426
   60    51 S   CT   _C14    48     1.50284   125.65768     1.27702
   61    60 S   HC   _H34    49     1.09522   110.02759   119.24252
   62    60 S   HC   _H35    50     1.09517   110.02459  -121.52459
   63    60 S   HC   _H36    51     1.09089   113.79426    -1.19943
   64    52 S   CO4  _C4_    56     1.54173   108.97585  -174.95092
   65    64 S   O    _O17    57     1.23055   123.29208   125.19565
   66    52 S   OS   _O21    69     1.42261   110.51368   -55.82394
   67    64 S   CT   _C7_    58     1.50912   116.24653   -56.39821
   68    67 S   HC   _H24    59     1.09480   109.51240   176.69027
   69    67 S   HC   _H25    60     1.09529   108.12638   -65.77180
   70    66 S   CT   _C16    70     1.42308   113.86598   159.34065
   71    70 S   HC   _H40    71     1.09325   108.10015  -175.30264
   72    70 S   HC   _H41    72     1.09275   111.40869    65.74812
   73    70 S   HC   _H42    73     1.09210   110.83242   -56.56328
   74    67 S   CT   _C8_    61     1.51947   109.11304    55.91972
   75    74 S   HC   _H26    62     1.09633   110.44280    67.15115
   76    74 S   HC   _H27    63     1.09669   109.03295  -176.17602
   77    44 S   C3T  _C11    64     1.55966   116.54353    65.96262
   78    77 S   C3T  _C9_    65     1.52164   125.83114     6.86096
   79    78 S   HC   _H28    66     1.07816   122.54233     4.84250
   80    78 S   HC   _H29    67     1.08430   118.43249   154.76259
   81    77 S   O3T  _O18    68     1.43979   114.71280   -59.92797
  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
  18   8   2   1   1  11   5   4  18  10   3  23   8   3   2   1
   4   1   8  17   7   7   1   7   3   2   1   3   2   1   1  10
   5   6   8   5   4   3   2   1   1   7   4   3   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    41    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    42    41    44    45    49  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    42    43    51    41    44    52    77    54    45    46    47    48    49    50  
   38    39    40    42    41    44    45    49  
   36    37  
   37  
    0  
   39    40    42    43    51    56    60    41    44    45    49  
   40    42    43    51    41  
   42    43    51    41  
   44    52    53    64    74    77    78    81    66    54    55    45    46    47    48    49    50    42  
   43    51    56    57    58    59    60    61    62    63  
   51    56    60  
   52    53    64    65    67    74    75    76    77    78    79    80    81    66    70    54    55    45    46    47    48    49    50  
   46    47    48    49    50    52    54    77  
   47    48    49  
   48    49  
   49  
   50    52    54    77  
    0  
   56    57    58    59    60    61    62    63  
   53    64    65    67    68    69    74    77    78    81    66    70    71    72    73    54    55  
   64    65    67    77    66    70    54  
   55    64    66    74    77    78    81  
   77  
   57    58    59    60    61    62    63  
   58    59    60  
   59    60  
   60  
   61    62    63  
   62    63  
   63  
    0  
   65    67    68    69    74    75    76    77    66    70  
   67    68    69    74    66  
   70    71    72    73    67    77  
   68    69    74    75    76    77    78    81  
   69    74    75    76    77  
   74    75    76    77  
   71    72    73  
   72    73  
   73  
    0  
   75    76    77    78    79    80    81  
   76    77    78    81  
   77    78    81  
   78    79    80    81  
   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  -0.335000   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   42   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   45   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   52   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.4200   0.0150   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  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   65   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   66   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   78   3.5000   0.0660   0.056200   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
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    41   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    42   317.000  1.510
   42    43   340.000  1.080
   42    51   549.000  1.340
   51    56   317.000  1.510
   51    60   317.000  1.510
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   340.000  1.090
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    63   340.000  1.090
   41    44   268.000  1.529
   41    45   268.000  1.529
   41    49   320.000  1.410
   44    52   268.000  1.529
   44    77   275.000  1.510
   44    54   320.000  1.410
   52    53   340.000  1.090
   52    64   317.000  1.522
   52    66   320.000  1.410
   64    65   570.000  1.229
   64    67   317.000  1.522
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    74   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   275.000  1.510
   77    78   260.000  1.509
   77    81   335.000  1.432
   78    79   340.000  1.088
   78    80   340.000  1.088
   78    81   335.000  1.432
   66    70   320.000  1.410
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   54    55   553.000  0.945
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
   49    50   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    41    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    42    70.00000  112.02700
   33    41    44    58.35000  112.70000
   33    41    45    58.35000  112.70000
   33    41    49    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    42    43    35.00000  117.00000
   38    42    51    70.00000  124.00000
   40    38    39    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    40    35.00000  109.50000
   42    51    56    70.00000  124.00000
   42    51    60    70.00000  124.00000
   51    42    43    35.00000  120.00000
   51    56    57    35.00000  109.50000
   51    56    58    35.00000  109.50000
   51    56    59    35.00000  109.50000
   51    60    61    35.00000  109.50000
   51    60    62    35.00000  109.50000
   51    60    63    35.00000  109.50000
   58    56    57    33.00000  107.80000
   59    56    57    33.00000  107.80000
   59    56    58    33.00000  107.80000
   60    51    56    65.00000  117.92700
   62    60    61    33.00000  107.80000
   63    60    61    33.00000  107.80000
   63    60    62    33.00000  107.80000
   41    33    34    37.50000  110.70000
   41    33    38    58.35000  112.70000
   41    44    52    58.35000  112.70000
   41    44    77    70.00000  112.37300
   41    44    54    50.00000  109.50000
   41    45    46    37.50000  110.70000
   41    45    47    37.50000  110.70000
   41    45    48    37.50000  110.70000
   41    49    50    55.00000  108.50000
   44    52    53    37.50000  110.70000
   44    52    64    63.00000  111.10000
   44    52    66    50.00000  109.50000
   44    77    74    58.35000  112.70000
   44    77    78    60.00000  120.94000
   44    77    81    80.00000  116.47100
   44    54    55    55.00000  108.50000
   52    64    65    80.00000  120.40000
   52    64    67    70.00000  116.00000
   52    66    70    60.00000  109.50000
   64    52    53    35.00000  109.50000
   64    67    68    35.00000  109.50000
   64    67    69    35.00000  109.50000
   64    67    74    63.00000  111.10000
   67    64    65    80.00000  120.40000
   67    74    75    37.50000  110.70000
   67    74    76    37.50000  110.70000
   67    74    77    70.00000  112.37300
   69    67    68    33.00000  107.80000
   74    67    68    37.50000  110.70000
   74    67    69    37.50000  110.70000
   74    77    78    60.00000  120.94000
   74    77    81    80.00000  116.47100
   76    74    75    33.00000  107.80000
   77    44    52    70.00000  112.37300
   77    74    75    45.00000  109.38400
   77    74    76    45.00000  109.38400
   77    78    79    37.50000  117.20000
   77    78    80    37.50000  117.20000
   77    78    81    15.00000   60.43100
   77    81    78    15.00000   59.14900
   80    78    79    35.00000  114.30000
   81    77    78    15.00000   60.43100
   81    78    79    50.00000  114.27700
   81    78    80    50.00000  114.27700
   66    52    53    35.00000  109.50000
   66    52    64    90.00000  108.74100
   66    70    71    35.00000  109.50000
   66    70    72    35.00000  109.50000
   66    70    73    35.00000  109.50000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   54    44    52    50.00000  109.50000
   54    44    77    50.00000  109.50000
   45    41    44    58.35000  112.70000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
   49    41    44    50.00000  109.50000
   49    41    45    50.00000  109.50000
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    41   0.01700  1.0 1.0
   24    29    33    41  -0.23550 -1.0 2.0
   24    29    33    41   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    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    41    44   0.44750  1.0 1.0
   29    33    41    44  -0.17800 -1.0 2.0
   29    33    41    44   0.20200  1.0 3.0
   29    33    41    45   0.44750  1.0 1.0
   29    33    41    45  -0.17800 -1.0 2.0
   29    33    41    45   0.20200  1.0 3.0
   29    33    41    49   0.56750  1.0 1.0
   29    33    41    49  -0.07550 -1.0 2.0
   29    33    41    49   0.20000  1.0 3.0
   33    38    42    43   0.00000  1.0 1.0
   33    38    42    51   0.09850  1.0 1.0
   33    38    42    51   0.15250 -1.0 2.0
   33    38    42    51  -0.50650  1.0 3.0
   33    41    44    52   0.56750  1.0 1.0
   33    41    44    52  -0.07550 -1.0 2.0
   33    41    44    52   0.20000  1.0 3.0
   33    41    44    77   0.47050  1.0 1.0
   33    41    44    77   0.03900 -1.0 2.0
   33    41    44    77   0.20100  1.0 3.0
   33    41    44    54   0.86500  1.0 1.0
   33    41    44    54  -0.17500 -1.0 2.0
   33    41    44    54   0.20800  1.0 3.0
   33    41    45    46   0.15000  1.0 3.0
   33    41    45    47   0.15000  1.0 3.0
   33    41    45    48   0.15000  1.0 3.0
   33    41    49    50  -0.11600  1.0 1.0
   33    41    49    50  -0.09450 -1.0 2.0
   33    41    49    50   0.21250  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   0.15000  1.0 3.0
   34    33    41    44   0.15000  1.0 3.0
   34    33    41    45   0.15000  1.0 3.0
   34    33    41    49   0.23400  1.0 3.0
   38    33    41    44   0.56750  1.0 1.0
   38    33    41    44  -0.07550 -1.0 2.0
   38    33    41    44   0.20000  1.0 3.0
   38    33    41    45   0.56750  1.0 1.0
   38    33    41    45  -0.07550 -1.0 2.0
   38    33    41    45   0.20000  1.0 3.0
   38    33    41    49   0.86500  1.0 1.0
   38    33    41    49  -0.17500 -1.0 2.0
   38    33    41    49   0.20800  1.0 3.0
   38    42    51    56   7.00000 -1.0 2.0
   38    42    51    60   7.00000 -1.0 2.0
   39    38    42    43   0.33100  1.0 3.0
   39    38    42    51   0.00000  1.0 1.0
   40    38    42    43   0.33100  1.0 3.0
   40    38    42    51   0.00000  1.0 1.0
   42    51    56    57   0.00000  1.0 1.0
   42    51    56    58   0.00000  1.0 1.0
   42    51    56    59   0.00000  1.0 1.0
   42    51    60    61   0.00000  1.0 1.0
   42    51    60    62   0.00000  1.0 1.0
   42    51    60    63   0.00000  1.0 1.0
   43    42    51    56   7.00000 -1.0 2.0
   43    42    51    60   7.00000 -1.0 2.0
   56    51    60    61   0.34800  1.0 3.0
   56    51    60    62   0.34800  1.0 3.0
   56    51    60    63   0.34800  1.0 3.0
   60    51    56    57   0.34800  1.0 3.0
   60    51    56    58   0.34800  1.0 3.0
   60    51    56    59   0.34800  1.0 3.0
   41    33    38    39   0.15000  1.0 3.0
   41    33    38    40   0.15000  1.0 3.0
   41    33    38    42   0.34400  1.0 1.0
   41    33    38    42   0.09450 -1.0 2.0
   41    33    38    42   0.11100  1.0 3.0
   41    44    52    53   0.15000  1.0 3.0
   41    44    52    64  -0.95700  1.0 1.0
   41    44    52    64  -0.18200 -1.0 2.0
   41    44    52    64   0.29450  1.0 3.0
   41    44    52    66   0.62750  1.0 1.0
   41    44    52    66  -0.30950 -1.0 2.0
   41    44    52    66   0.27300  1.0 3.0
   41    44    77    74   0.56750  1.0 1.0
   41    44    77    74  -0.07550 -1.0 2.0
   41    44    77    74   0.20000  1.0 3.0
   41    44    77    78   0.07850  1.0 1.0
   41    44    77    78  -0.03950 -1.0 2.0
   41    44    77    78   0.67350  1.0 3.0
   41    44    77    81   0.02550  1.0 1.0
   41    44    77    81  -0.02600 -1.0 2.0
   41    44    77    81   1.20400  1.0 3.0
   41    44    54    55  -0.11600  1.0 1.0
   41    44    54    55  -0.09450 -1.0 2.0
   41    44    54    55   0.21250  1.0 3.0
   44    41    45    46   0.15000  1.0 3.0
   44    41    45    47   0.15000  1.0 3.0
   44    41    45    48   0.15000  1.0 3.0
   44    41    49    50  -0.11600  1.0 1.0
   44    41    49    50  -0.09450 -1.0 2.0
   44    41    49    50   0.21250  1.0 3.0
   44    52    64    65   0.30150 -1.0 2.0
   44    52    64    67   0.60050  1.0 1.0
   44    52    64    67   0.05600 -1.0 2.0
   44    52    64    67   0.26150  1.0 3.0
   44    52    66    70   0.06250  1.0 1.0
   44    52    66    70  -0.01100 -1.0 2.0
   44    52    66    70   0.28050  1.0 3.0
   44    77    78    79   0.15000  1.0 3.0
   44    77    78    80   0.15000  1.0 3.0
   44    77   -78    81   0.02550  1.0 1.0
   44    77   -78    81  -0.02600 -1.0 2.0
   44    77   -78    81   1.20400  1.0 3.0
   44    77   -81    78   0.06250  1.0 1.0
   44    77   -81    78  -0.01100 -1.0 2.0
   44    77   -81    78   0.28050  1.0 3.0
   52    44    77    74   0.56750  1.0 1.0
   52    44    77    74  -0.07550 -1.0 2.0
   52    44    77    74   0.20000  1.0 3.0
   52    44    77    78   0.07850  1.0 1.0
   52    44    77    78  -0.03950 -1.0 2.0
   52    44    77    78   0.67350  1.0 3.0
   52    44    77    81   0.02550  1.0 1.0
   52    44    77    81  -0.02600 -1.0 2.0
   52    44    77    81   1.20400  1.0 3.0
   52    44    54    55  -0.11600  1.0 1.0
   52    44    54    55  -0.09450 -1.0 2.0
   52    44    54    55   0.21250  1.0 3.0
   52    64    67    68   0.00000  1.0 1.0
   52    64    67    69   0.00000  1.0 1.0
   52    64   -67    74   0.60050  1.0 1.0
   52    64   -67    74   0.05600 -1.0 2.0
   52    64   -67    74   0.26150  1.0 3.0
   52    66    70    71   0.37050  1.0 3.0
   52    66    70    72   0.37050  1.0 3.0
   52    66    70    73   0.37050  1.0 3.0
   53    52    64    65   0.00000  1.0 1.0
   53    52    64    67   0.00000  1.0 1.0
   53    52    66    70   0.37050  1.0 3.0
   64    52    66    70  -1.11000  1.0 1.0
   64    52    66    70   0.50250 -1.0 2.0
   64    52    66    70   0.47450  1.0 3.0
   64    67    74    75  -0.11250  1.0 3.0
   64    67    74    76  -0.11250  1.0 3.0
   64    67    74    77  -0.95700  1.0 1.0
   64    67    74    77  -0.18200 -1.0 2.0
   64    67    74    77   0.29450  1.0 3.0
   65    64    67    68   0.00000  1.0 1.0
   65    64    67    69   0.00000  1.0 1.0
   65    64    67    74   0.30150 -1.0 2.0
   67    74   -77    44   0.56750  1.0 1.0
   67    74   -77    44  -0.07550 -1.0 2.0
   67    74   -77    44   0.20000  1.0 3.0
   67    74    77    78   0.07850  1.0 1.0
   67    74    77    78  -0.03950 -1.0 2.0
   67    74    77    78   0.67350  1.0 3.0
   67    74    77    81   0.02550  1.0 1.0
   67    74    77    81  -0.02600 -1.0 2.0
   67    74    77    81   1.20400  1.0 3.0
   68    67    74    75   0.15000  1.0 3.0
   68    67    74    76   0.15000  1.0 3.0
   68    67    74    77   0.15000  1.0 3.0
   69    67    74    75   0.15000  1.0 3.0
   69    67    74    76   0.15000  1.0 3.0
   69    67    74    77   0.15000  1.0 3.0
   74    77    78    79   0.15000  1.0 3.0
   74    77    78    80   0.15000  1.0 3.0
   74    77   -78    81   0.02550  1.0 1.0
   74    77   -78    81  -0.02600 -1.0 2.0
   74    77   -78    81   1.20400  1.0 3.0
   74    77   -81    78   0.06250  1.0 1.0
   74    77   -81    78  -0.01100 -1.0 2.0
   74    77   -81    78   0.28050  1.0 3.0
   75    74    77    44   0.15000  1.0 3.0
   75    74    77    78   0.15000  1.0 3.0
   75    74    77    81   0.23400  1.0 3.0
   76    74    77    44   0.15000  1.0 3.0
   76    74    77    78   0.15000  1.0 3.0
   76    74    77    81   0.23400  1.0 3.0
   77    44    52    53   0.15000  1.0 3.0
   77    44   -52    64  -0.95700  1.0 1.0
   77    44   -52    64  -0.18200 -1.0 2.0
   77    44   -52    64   0.29450  1.0 3.0
   77    44    52    66  -0.26800  1.0 1.0
   77    44    52    66   0.69150 -1.0 2.0
   77    44    52    66  -0.48750  1.0 3.0
   77    44    54    55  -0.11600  1.0 1.0
   77    44    54    55  -0.09450 -1.0 2.0
   77    44    54    55   0.21250  1.0 3.0
   79    78   -81    77   0.36800  1.0 3.0
   80    78   -81    77   0.36800  1.0 3.0
   81    77   -78    79   0.23400  1.0 3.0
   81    77   -78    80   0.23400  1.0 3.0
   66    52    64    65   0.30150 -1.0 2.0
   66    52    64    67   0.55300  1.0 1.0
   66    52    64    67   1.25850 -1.0 2.0
   66    52    64    67  -0.23600  1.0 3.0
   54    44    52    53   0.23400  1.0 3.0
   54    44    52    64  -0.09450  1.0 1.0
   54    44    52    64  -1.12950 -1.0 2.0
   54    44    52    64   0.54000  1.0 3.0
   54    44    52    66   3.69350  1.0 1.0
   54    44    52    66  -1.82950 -1.0 2.0
   54    44    77    74   0.86500  1.0 1.0
   54    44    77    74  -0.17500 -1.0 2.0
   54    44    77    74   0.20800  1.0 3.0
   54    44    77    78   0.86500  1.0 1.0
   54    44    77    78  -0.17500 -1.0 2.0
   54    44    77    78   0.20800  1.0 3.0
   54    44    77    81   3.69350  1.0 1.0
   54    44    77    81  -1.82950 -1.0 2.0
   45    41    44    52   0.56750  1.0 1.0
   45    41    44    52  -0.07550 -1.0 2.0
   45    41    44    52   0.20000  1.0 3.0
   45    41    44    77   0.47050  1.0 1.0
   45    41    44    77   0.03900 -1.0 2.0
   45    41    44    77   0.20100  1.0 3.0
   45    41    44    54   0.86500  1.0 1.0
   45    41    44    54  -0.17500 -1.0 2.0
   45    41    44    54   0.20800  1.0 3.0
   45    41    49    50  -0.11600  1.0 1.0
   45    41    49    50  -0.09450 -1.0 2.0
   45    41    49    50   0.21250  1.0 3.0
   49    41    44    52   0.86500  1.0 1.0
   49    41    44    52  -0.17500 -1.0 2.0
   49    41    44    52   0.20800  1.0 3.0
   49    41    44    77   0.86500  1.0 1.0
   49    41    44    77  -0.17500 -1.0 2.0
   49    41    44    77   0.20800  1.0 3.0
   49    41    44    54   3.75450  1.0 1.0
   49    41    45    46   0.23400  1.0 3.0
   49    41    45    47   0.23400  1.0 3.0
   49    41    45    48   0.23400  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   38    43    42    51  15.00000 -1.0 2.0
   56    60    51    42  15.00000 -1.0 2.0
   52    67    64    65  10.50000 -1.0 2.0
END
