* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    163    259     488
    1     0 S   NP   _N1_     1    28.91505    94.73453   -25.50774
    2     1 S   H    _HN1     2     1.02952    78.83665    16.71817
    3     1 S   H    _H1_     3     1.02828    28.29794  -167.01636
    4     1 S   H    _H2_     4     1.02783   116.36257   -88.38618
    5     1 S   CT   _CA1     5     1.50116   124.13366   123.89234
    6     5 S   HC   _HA1     6     1.09573   105.19937    87.47410
    7     5 S   CO3  _C1_     7     1.53786   112.45085   -32.74665
    8     7 S   O2Z  _O11     8     1.26368   115.00252   -42.56609
    9     7 S   O2Z  _O12     9     1.26239   114.94366   136.55677
   10     5 S   CT   _CB1    10     1.53081   107.42028  -154.55850
   11    10 S   HC   HB11    11     1.09831   109.35495   -49.94073
   12    10 S   HC   HB12    12     1.09814   110.44665    66.65835
   13    10 S   CT   _CG1    13     1.52988   112.61726  -170.94388
   14    13 S   HC   HG11    14     1.09586   110.59168   -65.49227
   15    13 S   HC   HG12    15     1.09669   109.82293    53.73943
   16    13 S   C    _CD1    16     1.51802   112.26731   174.16034
   17    16 S   O    _OE1    17     1.22727   123.30231     5.22439
   18    16 S   N    _N2_    18     1.38653   111.64178  -174.81220
   19    18 S   H    _HN2    19     1.01583   118.93099     1.74136
   20    18 S   CT1  _CA2    20     1.46194   123.39224   177.80287
   21    20 S   HC   _HA2    21     1.09735   109.38040     1.28877
   22    20 S   C    _C2_    22     1.53519   108.61423  -114.21306
   23    22 S   O    _O2_    23     1.23057   122.27860  -147.99401
   24    20 S   CT   _CB2    32     1.53309   111.53627   123.31540
   25    24 S   HC   HB21    33     1.09512   110.02160    56.35726
   26    24 S   HC   HB22    34     1.09521   110.20495   175.34074
   27    22 S   N    _N3_    24     1.38328   113.68976    39.46073
   28    27 S   H    _HN3    25     1.01593   119.58220    -3.39661
   29    24 S   S    _SG2    35     1.82749   111.48366   -65.07239
   30    27 S   CT   _CA3    26     1.45289   123.18689   177.07785
   31    30 S   HC   HA31    27     1.09550   107.51301   -64.37293
   32    30 S   HC   HA32    28     1.09557   107.97543    52.05624
   33    29 S   CT   _C17    36     1.83464    99.47503   178.69809
   34    33 S   HC   _H3_    37     1.09590   106.61044    43.69787
   35    30 S   CO3  _C3_    29     1.52953   114.09876   174.04889
   36    35 S   O2Z  _O31    30     1.26374   116.06647    -0.77329
   37    35 S   O2Z  _O32    31     1.26429   114.41040   179.28701
   38    33 S   CT   _C9_    38     1.53088   112.35464   -75.98825
   39    38 S   HC   _H29    39     1.09533   110.40722   147.72493
   40    38 S   HC   _H30    40     1.09226   114.53704    23.26504
   41    38 S   CO4  _C4_    41     1.50975   103.67155   -97.33626
   42    41 S   O    _O20    42     1.22653   122.54680   172.44812
   43    41 S   CT   _C18    43     1.53619   113.13369    -7.02222
   44    33 S   CT   _C12    44     1.55272   115.81984   165.85462
   45    44 S   HC   _H33    45     1.10148   102.63724  -164.40697
   46    43 S   CT   _C15    63     1.55477   108.86983  -135.59838
   47    46 S   HC   _H36    64     1.09498   107.47718   -51.24149
   48    43 S   CT   _C22    82     1.53684   104.21190   102.95327
   49    48 S   HC   _H48    83     1.08950   113.17479  -149.76554
   50    48 S   HC   _H49    84     1.09246   111.14463    88.11840
   51    48 S   HC   _H50    85     1.09549   112.71545   -28.56428
   52    44 S   CT   _C13    46     1.54488   118.35309   -50.19366
   53    52 S   HC   _H34    47     1.09537   110.95375    70.62356
   54    46 S   OS   _O25    65     1.46453   106.66351    62.25514
   55    52 S   CT   _C16    48     1.55326   111.37281  -167.53351
   56    55 S   HC   _H37    49     1.09713   109.48756    55.34491
   57    54 S   CO4  _C8_    66     1.35951   118.69521  -144.26821
   58    57 S   O    _O22    67     1.22196   126.04709    -2.17538
   59    52 S   CT   _C21    78     1.54736   110.20632   -46.76208
   60    59 S   HC   _H45    79     1.09556   110.94023   -61.55099
   61    59 S   HC   _H46    80     1.09490   111.58715   177.93891
   62    59 S   HC   _H47    81     1.09236   112.32339    59.38169
   63    55 S   CT   _C14    50     1.53043   118.10998   -70.57849
   64    63 S   HC   _H35    51     1.10152   106.29449  -161.13977
   65    57 S   CM   _C7_    68     1.48951   109.25899   178.10071
   66    55 S   OH   _O24    76     1.44048   107.33323   170.07033
   67    66 S   HO   _H51    77     0.97245   107.87643  -167.68932
   68    63 S   CT   _C11    52     1.52435   120.59455    77.16733
   69    68 S   HC   _H32    53     1.09921   106.87508    84.18398
   70    65 S   CM   _C6_    69     1.34134   117.41752   177.77243
   71    70 S   HC   _H27    70     1.08558   120.96174   179.87805
   72    70 S   HC   _H28    71     1.08539   122.47931    -0.11364
   73    65 S   CT   _C19    72     1.49807   120.08255    -2.44280
   74    73 S   HC   _H39    73     1.09511   110.56238   -59.59914
   75    73 S   HC   _H40    74     1.09507   110.61025    60.87490
   76    73 S   HC   _H41    75     1.09533   111.89568  -179.33559
   77    68 S   CT   _C10    54     1.53814    99.44095  -164.80535
   78    77 S   HC   _H31    55     1.09979   108.13100   -77.48090
   79    77 S   CO4  _C5_    56     1.50671   102.60681    33.77717
   80    79 S   O    _O21    57     1.22034   126.42011   160.78480
   81    77 S   CT   _C20    59     1.51651   118.11120   160.35108
   82    81 S   HC   _H42    60     1.09223   112.90610   -68.12614
   83    81 S   HC   _H43    61     1.09599   110.08985   173.17094
   84    81 S   HC   _H44    62     1.09452   110.89014    54.17100
   85    63 S   OS   _O23    58     1.43532   112.11681   -47.57365
  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
  15   8   2   1   1  10   5   4  13   4  18  19   6  20   7   6
   2   1   1  13   8   9  14   7  10   3   5   2   1   1  11   6
   7   3   1  10   5   6   2   1   3   2   1   1   8   7   6   2
   4   2   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    44    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    43    44    45    52  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    52    53    55    46    59    48  
   38    39    40    41    43    44    45    52  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45    52    46    48  
   40    41    42    43    44  
   41    42    43    44  
   42    43    44    45    52    68    46    47    54    48    49    50    51  
   43    44    46    48  
   44    45    52    53    55    63    68    69    77    46    47    54    57    59    48    49    50    51  
   45    52    53    55    56    63    68    46    47    54    66    59    60    61    62    48    49    50    51  
   52    53    55    46    59    48  
   47    54    57    58    65    48    49    50    51    52    55    63    64    68    69    77    78    79    81    85  
   54    57    48    63    68    69    77  
   49    50    51    52    54    68  
   50    51  
   51  
    0  
   53    55    56    63    64    68    85    66    67    59    60    61    62  
   55    56    63    66    59    60    61    62  
   57    58    65    70    73    63    68    69    77  
   56    63    64    68    69    77    79    85    66    67    59    60    61    62  
   63    64    68    85    66    67    59  
   58    65    70    71    72    73    74    75    76    68  
   65    70    73  
   60    61    62    63    66  
   61    62  
   62  
    0  
   64    68    69    77    78    79    80    85    81    66    67  
   68    69    77    79    85    66  
   70    71    72    73    74    75    76  
   67    68    85  
    0  
   69    77    78    79    80    85    81    82    83    84  
   77    78    79    85    81  
   71    72    73    74    75    76  
   72    73  
   73  
   74    75    76  
   75    76  
   76  
    0  
   78    79    80    85    81    82    83    84  
   79    80    85    81    82    83    84  
   80    85    81    82    83    84  
   85    81  
   82    83    84    85  
   83    84  
   84  
    0  
    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   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   44   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   48   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   65   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   80   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.0000   0.1700  -0.330000   1.7660   1.5600   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    44   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   317.000  1.522
   41    42   570.000  1.229
   41    43   317.000  1.522
   43    44   268.000  1.529
   43    46   268.000  1.529
   43    48   268.000  1.529
   44    45   340.000  1.090
   44    52   268.000  1.529
   52    53   340.000  1.090
   52    55   268.000  1.529
   52    59   268.000  1.529
   55    56   340.000  1.090
   55    63   268.000  1.529
   55    66   320.000  1.410
   63    64   340.000  1.090
   63    68   268.000  1.529
   63    85   320.000  1.410
   68    69   340.000  1.090
   68    77   268.000  1.529
   68    46   268.000  1.529
   77    78   340.000  1.090
   77    79   317.000  1.522
   77    81   268.000  1.529
   79    80   570.000  1.229
   79    85   214.000  1.327
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   46    47   340.000  1.090
   46    54   320.000  1.410
   54    57   214.000  1.327
   57    58   570.000  1.229
   57    65   320.000  1.462
   65    70   549.000  1.340
   65    73   317.000  1.510
   70    71   340.000  1.080
   70    72   340.000  1.080
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   66    67   553.000  0.945
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   340.000  1.090
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    51   340.000  1.090
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    44    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    63.00000  111.10000
   33    44    43    58.35000  112.70000
   33    44    45    37.50000  110.70000
   33    44    52    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    41    42    80.00000  120.40000
   38    41    43    70.00000  116.00000
   40    38    39    33.00000  107.80000
   41    38    39    35.00000  109.50000
   41    38    40    35.00000  109.50000
   41    43    44    63.00000  111.10000
   41    43    46    63.00000  111.10000
   41    43    48    63.00000  111.10000
   43    41    42    80.00000  120.40000
   43    44    45    37.50000  110.70000
   43    44    52    58.35000  112.70000
   43    46    68    58.35000  112.70000
   43    46    47    37.50000  110.70000
   43    46    54    50.00000  109.50000
   43    48    49    37.50000  110.70000
   43    48    50    37.50000  110.70000
   43    48    51    37.50000  110.70000
   44    33    34    37.50000  110.70000
   44    33    38    58.35000  112.70000
   44    52    53    37.50000  110.70000
   44    52    55    58.35000  112.70000
   44    52    59    58.35000  112.70000
   52    44    45    37.50000  110.70000
   52    55    56    37.50000  110.70000
   52    55    63    58.35000  112.70000
   52    55    66    50.00000  109.50000
   52    59    60    37.50000  110.70000
   52    59    61    37.50000  110.70000
   52    59    62    37.50000  110.70000
   55    52    53    37.50000  110.70000
   55    63    64    37.50000  110.70000
   55    63    68    58.35000  112.70000
   55    63    85    50.00000  109.50000
   55    66    67    55.00000  108.50000
   63    55    56    37.50000  110.70000
   63    68    69    37.50000  110.70000
   63    68    77    58.35000  112.70000
   63    68    46    58.35000  112.70000
   63    85    79    83.00000  116.90000
   68    63    64    37.50000  110.70000
   68    77    78    37.50000  110.70000
   68    77    79    63.00000  111.10000
   68    77    81    58.35000  112.70000
   68    46    47    37.50000  110.70000
   68    46    54    50.00000  109.50000
   77    68    69    37.50000  110.70000
   77    79    80    80.00000  120.40000
   77    79    85    81.00000  111.40000
   77    81    82    37.50000  110.70000
   77    81    83    37.50000  110.70000
   77    81    84    37.50000  110.70000
   79    77    78    35.00000  109.50000
   85    63    64    35.00000  109.50000
   85    63    68    50.00000  109.50000
   85    79    80    83.00000  123.40000
   81    77    78    37.50000  110.70000
   81    77    79    63.00000  111.10000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   46    43    44    58.35000  112.70000
   46    68    69    37.50000  110.70000
   46    68    77    58.35000  112.70000
   46    54    57    83.00000  116.90000
   54    46    47    35.00000  109.50000
   54    57    58    83.00000  123.40000
   54    57    65    90.00000  111.29400
   57    65    70    65.00000  118.96000
   57    65    73    65.00000  116.34900
   65    57    58    80.00000  123.72100
   65    70    71    35.00000  120.00000
   65    70    72    35.00000  120.00000
   65    73    74    35.00000  109.50000
   65    73    75    35.00000  109.50000
   65    73    76    35.00000  109.50000
   72    70    71    35.00000  117.00000
   73    65    70    70.00000  124.00000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   66    55    56    35.00000  109.50000
   66    55    63    50.00000  109.50000
   59    52    53    37.50000  110.70000
   59    52    55    58.35000  112.70000
   61    59    60    33.00000  107.80000
   62    59    60    33.00000  107.80000
   62    59    61    33.00000  107.80000
   48    43    44    58.35000  112.70000
   48    43    46    58.35000  112.70000
   50    48    49    33.00000  107.80000
   51    48    49    33.00000  107.80000
   51    48    50    33.00000  107.80000
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    44   0.01700  1.0 1.0
   24    29    33    44  -0.23550 -1.0 2.0
   24    29    33    44   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    41   0.56750  1.0 1.0
   29    33    38    41  -0.07550 -1.0 2.0
   29    33    38    41   0.20000  1.0 3.0
   29    33    44    43   0.44750  1.0 1.0
   29    33    44    43  -0.17800 -1.0 2.0
   29    33    44    43   0.20200  1.0 3.0
   29    33    44    45   0.15000  1.0 3.0
   29    33    44    52   0.44750  1.0 1.0
   29    33    44    52  -0.17800 -1.0 2.0
   29    33    44    52   0.20200  1.0 3.0
   33    38    41    42   0.30150 -1.0 2.0
   33    38   -41    43   0.60050  1.0 1.0
   33    38   -41    43   0.05600 -1.0 2.0
   33    38   -41    43   0.26150  1.0 3.0
   33    44    52    53   0.15000  1.0 3.0
   33    44    52    55   0.56750  1.0 1.0
   33    44    52    55  -0.07550 -1.0 2.0
   33    44    52    55   0.20000  1.0 3.0
   33    44    52    59   0.56750  1.0 1.0
   33    44    52    59  -0.07550 -1.0 2.0
   33    44    52    59   0.20000  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    41  -0.11250  1.0 3.0
   34    33    44    43   0.15000  1.0 3.0
   34    33    44    45   0.15000  1.0 3.0
   34    33    44    52   0.15000  1.0 3.0
   38    33   -44    43   0.56750  1.0 1.0
   38    33   -44    43  -0.07550 -1.0 2.0
   38    33   -44    43   0.20000  1.0 3.0
   38    33    44    45   0.15000  1.0 3.0
   38    33    44    52   0.56750  1.0 1.0
   38    33    44    52  -0.07550 -1.0 2.0
   38    33    44    52   0.20000  1.0 3.0
   38    41   -43    44   0.60050  1.0 1.0
   38    41   -43    44   0.05600 -1.0 2.0
   38    41   -43    44   0.26150  1.0 3.0
   38    41    43    46   0.60050  1.0 1.0
   38    41    43    46   0.05600 -1.0 2.0
   38    41    43    46   0.26150  1.0 3.0
   38    41    43    48   0.60050  1.0 1.0
   38    41    43    48   0.05600 -1.0 2.0
   38    41    43    48   0.26150  1.0 3.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   40    38    41    42   0.00000  1.0 1.0
   40    38    41    43   0.00000  1.0 1.0
   41    43   -44    33  -0.95700  1.0 1.0
   41    43   -44    33  -0.18200 -1.0 2.0
   41    43   -44    33   0.29450  1.0 3.0
   41    43    44    45  -0.11250  1.0 3.0
   41    43    44    52  -0.95700  1.0 1.0
   41    43    44    52  -0.18200 -1.0 2.0
   41    43    44    52   0.29450  1.0 3.0
   41    43    46    68  -0.95700  1.0 1.0
   41    43    46    68  -0.18200 -1.0 2.0
   41    43    46    68   0.29450  1.0 3.0
   41    43    46    47  -0.11250  1.0 3.0
   41    43    46    54  -0.09450  1.0 1.0
   41    43    46    54  -1.12950 -1.0 2.0
   41    43    46    54   0.54000  1.0 3.0
   41    43    48    49  -0.11250  1.0 3.0
   41    43    48    50  -0.11250  1.0 3.0
   41    43    48    51  -0.11250  1.0 3.0
   42    41    43    44   0.30150 -1.0 2.0
   42    41    43    46   0.30150 -1.0 2.0
   42    41    43    48   0.30150 -1.0 2.0
   43    44    52    53   0.15000  1.0 3.0
   43    44    52    55   0.56750  1.0 1.0
   43    44    52    55  -0.07550 -1.0 2.0
   43    44    52    55   0.20000  1.0 3.0
   43    44    52    59   0.56750  1.0 1.0
   43    44    52    59  -0.07550 -1.0 2.0
   43    44    52    59   0.20000  1.0 3.0
   43    46    54    57  -0.25900  1.0 1.0
   43    46    54    57  -0.47000 -1.0 2.0
   43    46    54    57   0.11750  1.0 3.0
   44    33    38    39   0.15000  1.0 3.0
   44    33    38    40   0.15000  1.0 3.0
   44    33   -38    41  -0.95700  1.0 1.0
   44    33   -38    41  -0.18200 -1.0 2.0
   44    33   -38    41   0.29450  1.0 3.0
   44    43    46    68   0.56750  1.0 1.0
   44    43    46    68  -0.07550 -1.0 2.0
   44    43    46    68   0.20000  1.0 3.0
   44    43    46    47   0.15000  1.0 3.0
   44    43    46    54   0.62750  1.0 1.0
   44    43    46    54  -0.30950 -1.0 2.0
   44    43    46    54   0.27300  1.0 3.0
   44    43    48    49   0.15000  1.0 3.0
   44    43    48    50   0.15000  1.0 3.0
   44    43    48    51   0.15000  1.0 3.0
   44    52    55    56   0.15000  1.0 3.0
   44    52    55    63   0.56750  1.0 1.0
   44    52    55    63  -0.07550 -1.0 2.0
   44    52    55    63   0.20000  1.0 3.0
   44    52    55    66   0.86500  1.0 1.0
   44    52    55    66  -0.17500 -1.0 2.0
   44    52    55    66   0.20800  1.0 3.0
   44    52    59    60   0.15000  1.0 3.0
   44    52    59    61   0.15000  1.0 3.0
   44    52    59    62   0.15000  1.0 3.0
   45    44    52    53   0.15000  1.0 3.0
   45    44    52    55   0.15000  1.0 3.0
   45    44    52    59   0.15000  1.0 3.0
   52    55    63    64   0.15000  1.0 3.0
   52    55    63    68   0.56750  1.0 1.0
   52    55    63    68  -0.07550 -1.0 2.0
   52    55    63    68   0.20000  1.0 3.0
   52    55    63    85   0.62750  1.0 1.0
   52    55    63    85  -0.30950 -1.0 2.0
   52    55    63    85   0.27300  1.0 3.0
   52    55    66    67  -0.11600  1.0 1.0
   52    55    66    67  -0.09450 -1.0 2.0
   52    55    66    67   0.21250  1.0 3.0
   53    52    55    56   0.15000  1.0 3.0
   53    52    55    63   0.15000  1.0 3.0
   53    52    55    66   0.23400  1.0 3.0
   53    52    59    60   0.15000  1.0 3.0
   53    52    59    61   0.15000  1.0 3.0
   53    52    59    62   0.15000  1.0 3.0
   55    52    59    60   0.15000  1.0 3.0
   55    52    59    61   0.15000  1.0 3.0
   55    52    59    62   0.15000  1.0 3.0
   55    63    68    69   0.15000  1.0 3.0
   55    63    68    77   0.56750  1.0 1.0
   55    63    68    77  -0.07550 -1.0 2.0
   55    63    68    77   0.20000  1.0 3.0
   55    63    68    46   0.56750  1.0 1.0
   55    63    68    46  -0.07550 -1.0 2.0
   55    63    68    46   0.20000  1.0 3.0
   55    63    85    79  -0.25900  1.0 1.0
   55    63    85    79  -0.47000 -1.0 2.0
   55    63    85    79   0.11750  1.0 3.0
   56    55    63    64   0.15000  1.0 3.0
   56    55    63    68   0.15000  1.0 3.0
   56    55    63    85   0.23400  1.0 3.0
   56    55    66    67   0.19450  1.0 3.0
   63    55    66    67  -0.11600  1.0 1.0
   63    55    66    67  -0.09450 -1.0 2.0
   63    55    66    67   0.21250  1.0 3.0
   63    68    77    78   0.15000  1.0 3.0
   63    68   -77    79  -0.95700  1.0 1.0
   63    68   -77    79  -0.18200 -1.0 2.0
   63    68   -77    79   0.29450  1.0 3.0
   63    68    77    81   0.56750  1.0 1.0
   63    68    77    81  -0.07550 -1.0 2.0
   63    68    77    81   0.20000  1.0 3.0
   63    68    46    43   0.56750  1.0 1.0
   63    68    46    43  -0.07550 -1.0 2.0
   63    68    46    43   0.20000  1.0 3.0
   63    68    46    47   0.15000  1.0 3.0
   63    68    46    54   0.62750  1.0 1.0
   63    68    46    54  -0.30950 -1.0 2.0
   63    68    46    54   0.27300  1.0 3.0
   64    63    68    69   0.15000  1.0 3.0
   64    63    68    77   0.15000  1.0 3.0
   64    63    68    46   0.15000  1.0 3.0
   64    63    85    79   0.08050  1.0 3.0
   68    63   -85    79  -0.25900  1.0 1.0
   68    63   -85    79  -0.47000 -1.0 2.0
   68    63   -85    79   0.11750  1.0 3.0
   68    77    79    80   0.30150 -1.0 2.0
   68    77   -79    85   0.36750  1.0 3.0
   68    77    81    82   0.15000  1.0 3.0
   68    77    81    83   0.15000  1.0 3.0
   68    77    81    84   0.15000  1.0 3.0
   68    46    54    57  -0.25900  1.0 1.0
   68    46    54    57  -0.47000 -1.0 2.0
   68    46    54    57   0.11750  1.0 3.0
   69    68    77    78   0.15000  1.0 3.0
   69    68    77    79  -0.11250  1.0 3.0
   69    68    77    81   0.15000  1.0 3.0
   69    68    46    43   0.15000  1.0 3.0
   69    68    46    47   0.15000  1.0 3.0
   69    68    46    54   0.23400  1.0 3.0
   77    68    46    43   0.56750  1.0 1.0
   77    68    46    43  -0.07550 -1.0 2.0
   77    68    46    43   0.20000  1.0 3.0
   77    68    46    47   0.15000  1.0 3.0
   77    68    46    54   0.62750  1.0 1.0
   77    68    46    54  -0.30950 -1.0 2.0
   77    68    46    54   0.27300  1.0 3.0
   77    79   -85    63   1.63150  1.0 1.0
   77    79   -85    63   2.92000 -1.0 2.0
   78    77    79    80   0.00000  1.0 1.0
   78    77    79    85   0.00000  1.0 1.0
   78    77    81    82   0.15000  1.0 3.0
   78    77    81    83   0.15000  1.0 3.0
   78    77    81    84   0.15000  1.0 3.0
   79    77    81    82  -0.11250  1.0 3.0
   79    77    81    83  -0.11250  1.0 3.0
   79    77    81    84  -0.11250  1.0 3.0
   80    79    85    63   3.00000 -1.0 2.0
   85    63    68    69   0.23400  1.0 3.0
   85    63   -68    77   0.62750  1.0 1.0
   85    63   -68    77  -0.30950 -1.0 2.0
   85    63   -68    77   0.27300  1.0 3.0
   85    63    68    46   0.62750  1.0 1.0
   85    63    68    46  -0.30950 -1.0 2.0
   85    63    68    46   0.27300  1.0 3.0
   81    77    79    80   0.30150 -1.0 2.0
   81    77    79    85   0.36750  1.0 3.0
   46    43    44    33   0.56750  1.0 1.0
   46    43    44    33  -0.07550 -1.0 2.0
   46    43    44    33   0.20000  1.0 3.0
   46    43    44    45   0.15000  1.0 3.0
   46    43    44    52   0.56750  1.0 1.0
   46    43    44    52  -0.07550 -1.0 2.0
   46    43    44    52   0.20000  1.0 3.0
   46    43    48    49   0.15000  1.0 3.0
   46    43    48    50   0.15000  1.0 3.0
   46    43    48    51   0.15000  1.0 3.0
   46    68    77    78   0.15000  1.0 3.0
   46    68    77    79  -0.95700  1.0 1.0
   46    68    77    79  -0.18200 -1.0 2.0
   46    68    77    79   0.29450  1.0 3.0
   46    68    77    81   0.56750  1.0 1.0
   46    68    77    81  -0.07550 -1.0 2.0
   46    68    77    81   0.20000  1.0 3.0
   46    54    57    58   3.00000 -1.0 2.0
   46    54    57    65   2.00000 -1.0 2.0
   47    46    54    57   0.08050  1.0 3.0
   54    57    65    70  -0.56150  1.0 1.0
   54    57    65    70   2.19150 -1.0 2.0
   54    57    65    73  -0.15000  1.0 1.0
   54    57    65    73   0.89550 -1.0 2.0
   54    57    65    73  -0.06900  1.0 3.0
   57    65    70    71   7.00000 -1.0 2.0
   57    65    70    72   7.00000 -1.0 2.0
   57    65    73    74   0.15000  1.0 3.0
   57    65    73    75   0.15000  1.0 3.0
   57    65    73    76   0.15000  1.0 3.0
   58    57    65    70   1.00000 -1.0 2.0
   58    57    65    73  -0.64400  1.0 1.0
   58    57    65    73   0.26850 -1.0 2.0
   70    65    73    74   0.00000  1.0 1.0
   70    65    73    75   0.00000  1.0 1.0
   70    65    73    76   0.00000  1.0 1.0
   73    65    70    71   7.00000 -1.0 2.0
   73    65    70    72   7.00000 -1.0 2.0
   66    55    63    64   0.23400  1.0 3.0
   66    55    63    68   0.86500  1.0 1.0
   66    55    63    68  -0.17500 -1.0 2.0
   66    55    63    68   0.20800  1.0 3.0
   66    55    63    85   3.69350  1.0 1.0
   66    55    63    85  -1.82950 -1.0 2.0
   59    52    55    56   0.15000  1.0 3.0
   59    52    55    63   0.56750  1.0 1.0
   59    52    55    63  -0.07550 -1.0 2.0
   59    52    55    63   0.20000  1.0 3.0
   59    52    55    66   0.86500  1.0 1.0
   59    52    55    66  -0.17500 -1.0 2.0
   59    52    55    66   0.20800  1.0 3.0
   48    43    44    33   0.56750  1.0 1.0
   48    43    44    33  -0.07550 -1.0 2.0
   48    43    44    33   0.20000  1.0 3.0
   48    43    44    45   0.15000  1.0 3.0
   48    43    44    52   0.56750  1.0 1.0
   48    43    44    52  -0.07550 -1.0 2.0
   48    43    44    52   0.20000  1.0 3.0
   48    43    46    68   0.56750  1.0 1.0
   48    43    46    68  -0.07550 -1.0 2.0
   48    43    46    68   0.20000  1.0 3.0
   48    43    46    47   0.15000  1.0 3.0
   48    43    46    54   0.62750  1.0 1.0
   48    43    46    54  -0.30950 -1.0 2.0
   48    43    46    54   0.27300  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    41    42  10.50000 -1.0 2.0
   77    85    79    80  10.50000 -1.0 2.0
   54    65    57    58  10.50000 -1.0 2.0
   57    73    65    70  15.00000 -1.0 2.0
   71    72    70    65  15.00000 -1.0 2.0
END
