* LIGAND DATABASE FILE (OPLS2005)
*
001     105   110    216    359     653
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02096    37.91077   126.19299
    3     1 S   H    _H1_     3     1.02141    77.08206   -87.82510
    4     1 S   H    _H2_     4     1.02059   100.52892    19.15691
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08519   110.61667    58.77943
   26    24 S   HC   HB22    34     1.08547   109.95733   179.17291
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C25    36     1.85857    96.98840  -158.12730
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CM   _C6_    37     1.54150   111.01955    59.98949
   38    33 S   CT   _C26    76     1.58923   109.88642   -63.80797
   39    33 S   CT   _C30   102     1.54568   105.95722   175.52219
   40    39 S   HC   _H67   103     1.08259   108.92200    61.61446
   41    39 S   HC   _H68   104     1.08239   108.93977   -58.42902
   42    39 S   HC   _H69   105     1.08306   108.91856  -178.40726
   43    37 S   CMA  _C7_    38     1.36149   131.92232    21.61212
   44    43 S   OM   _O29    39     1.25703   135.06314     0.08393
   45    38 S   CT   _C20    77     1.58806   115.23193   -59.06072
   46    45 S   HC   _H54    78     1.09704   111.26422    -4.92784
   47    43 S   CT   _C17    40     1.53734   109.82380   172.50598
   48    47 S   HC   _H51    41     1.10550   105.71164   -90.60595
   49    45 S   CT   _C21    79     1.53438   102.48357   110.81995
   50    49 S   HC   _H55    80     1.09890   106.18357   -83.53514
   51    45 S   CT   _C28    98     1.53297   116.03526  -124.93616
   52    51 S   HC   _H61    99     1.08725   109.52517   -56.68900
   53    51 S   HC   _H62   100     1.08697   109.55660  -176.62704
   54    51 S   HC   _H63   101     1.08647   109.53762    63.28782
   55    47 S   CT   _C18    42     1.53531   100.69641    21.67585
   56    55 S   HC   _H52    43     1.10043   109.51132    81.51921
   57    49 S   CT   _C22    81     1.51113   101.72929    30.71288
   58    57 S   HC   _H56    82     1.09954   111.77740    71.06975
   59    55 S   CT   _C8_    44     1.52183   110.70122  -159.91770
   60    59 S   HC   _H34    45     1.09588   109.55572  -169.53569
   61    59 S   HC   _H35    46     1.09601   111.25394    71.98049
   62    37 S   CT   _C16    68     1.51835   117.10121  -165.97938
   63    62 S   HC   _H50    69     1.09804   108.59548   -78.26603
   64    57 S   CT   _C14    83     1.51847   110.44904  -167.46419
   65    64 S   HC   _H46    84     1.09648   110.12940  -178.28400
   66    64 S   HC   _H47    85     1.09755   110.15561    65.11883
   67    38 S   OS   _O30    97     1.47062   107.53898    57.50705
   68    59 S   CM   _C4_    47     1.50179   110.50816   -49.04448
   69    68 S   HC   _H33    48     1.08732   115.79666  -164.03546
   70    62 S   CT   _C10    70     1.52147   114.24342    44.15710
   71    70 S   HC   _H38    71     1.09649   109.65048  -170.92944
   72    70 S   HC   _H39    72     1.09738   111.02916    72.14083
   73    64 S   CT   _C19    86     1.53909   108.55373   -56.60174
   74    73 S   HC   _H53    87     1.09899   108.06131   -67.24648
   75    68 S   CM   _C5_    49     1.34950   124.58147    14.75762
   76    70 S   CT   _C13    73     1.52541   111.33004   -49.76627
   77    76 S   HC   _H44    74     1.09643   106.14552   178.51721
   78    76 S   HC   _H45    75     1.09467   109.36669   -66.09183
   79    73 S   CT   _C15    88     1.54616   111.44582    51.22461
   80    79 S   HC   _H48    89     1.09790   110.06682    70.56121
   81    79 S   HC   _H49    90     1.09632   109.19397  -172.66781
   82    73 S   CT   _C27    93     1.52680   110.70588   174.91015
   83    82 S   HC   _H58    94     1.08910   109.83583   -61.95939
   84    82 S   HC   _H59    95     1.08841   109.89064   177.97049
   85    82 S   HC   _H60    96     1.08892   109.83891    57.92020
   86    75 S   CT   _C9_    50     1.51031   119.86868  -177.74832
   87    86 S   HC   _H36    51     1.09771   111.73485    -5.22240
   88    86 S   HC   _H37    52     1.09738   109.59204   110.57185
   89    49 S   NTH  _N28    91     1.45855   120.35189   154.35285
   90    89 S   H    _H70    92     1.01948   109.81907    60.40872
   91    86 S   CT   _C23    53     1.52582   111.51443  -127.33763
   92    91 S   HC   _H57    54     1.10287   109.45114    67.15898
   93    91 S   CT   _C11    55     1.52459   111.34688   -54.06769
   94    93 S   HC   _H40    56     1.09686   110.14411   -67.34225
   95    93 S   HC   _H41    57     1.09716   109.55252   177.34251
   96    91 S   OH   _O33    66     1.42430   109.52501  -175.32924
   97    96 S   HO   _H71    67     0.96917   106.65532   -59.94831
   98    93 S   CT   _C12    58     1.52977   111.41768    55.86123
   99    98 S   HC   _H42    59     1.09885   107.69121    67.58990
  100    98 S   HC   _H43    60     1.09468   107.61398  -177.99504
  101    47 S   CT   _C24    61     1.58219   125.18333   144.81085
  102   101 S   CT   _C29    62     1.54561   111.79867   -45.02706
  103   102 S   HC   _H64    63     1.08290   108.86542    59.51527
  104   102 S   HC   _H65    64     1.08251   108.86082   -60.48899
  105   102 S   HC   _H66    65     1.08231   108.85315   179.50981
  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  12   5   4   3
  22   2   1   1  21  25   8   2   1   1  13   5  18  10  21   8
  18   8   7   2   1   1  16   8  12   6  10   5   4   9   4  13
   6   5   6   9   3   5   4   3  10   8  15   2   1   1   8   4
   3   4   2   1   1  12   6   5   1   1  10   6   9   6   5   2
   1   7   3   2   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    43    62    76    38    45    67    39    40    41    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    43    44    47    55    62    63    70    76    77    78    38    45    46    49    57    67    51    39    40    41    42  
   35    36  
   36  
    0  
   43    44    47    48    55    56    59   101    62    63    70    71    72    76    38    45    67    39    40    41    42  
   45    46    49    50    57    58    64    89    67    51    52    53    54    39    40    41    42    43    62    70    71    72    76    77    78  
   40    41    42    43    45    62    67    76  
   41    42  
   42  
    0  
   44    47    48    55    56    59    75    98   101   102    62    63    70  
   47    48    55   101    62  
   46    49    50    57    58    64    79    89    90    67    51    52    53    54    70    76    77    78  
   49    50    57    89    67    51    52    53    54    76  
   48    55    56    59    60    61    68    75    86    93    98    99   100   101   102   103   104   105    62    63    70  
   55    56    59    75    98   101   102    62  
   50    57    58    64    65    66    73    79    80    81    89    90    67    51    52    53    54    76  
   57    58    64    79    89    90    67    51  
   52    53    54    57    67    76    89  
   53    54  
   54  
    0  
   56    59    60    61    68    69    75    98   101   102    62    63    70    71    72    76  
   59    60    61    68   101    62    63    70  
   58    64    65    66    73    74    79    89    90    82    67    76  
   64    65    66    73    89    67  
   60    61    68    69    75    86   101    62    63    70  
   61    68    69    75    62  
   68    69    75    62  
   63    70    71    72    76    77    78    68   101  
   70    71    72    76  
   65    66    73    74    79    80    81    89    82    83    84    85    67  
   66    73    74    79    82    67  
   73    74    79    82    67  
   70    73    76    77    78    89  
   69    75    86    87    88    91    98   101   102  
   75    86   101  
   71    72    76    77    78  
   72    76    77    78  
   76    77    78  
   74    79    80    81    89    90    82    83    84    85  
   79    80    81    89    82    83    84    85  
   86    87    88    91    92    93    98    99   100   101   102   103   104   105    96  
   77    78  
   78  
    0  
   80    81    89    90    82    83    84    85  
   81    89    90    82  
   89    90    82  
   83    84    85    89  
   84    85  
   85  
    0  
   87    88    91    92    93    94    95    98   101   102    96    97  
   88    91    92    93   101    96  
   91    92    93   101    96  
   90  
    0  
   92    93    94    95    98    99   100   101    96    97  
   93    94    95    98    96    97  
   94    95    98    99   100   101   102    96    97  
   95    98    99   100   101    96  
   98    99   100   101    96  
   97    98  
    0  
   99   100   101   102   103   104   105  
  100   101   102  
  101   102  
  102   103   104   105  
  103   104   105  
  104   105  
  105  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   68   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   69   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   76   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   3.3000   0.1700  -0.780000   1.8650   1.6500   0.051222218  -2.220205820
   90   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   91   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   92   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   93   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   94   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   95   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   96   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   97   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   98   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   99   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  100   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  101   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
  102   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  103   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  104   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  105   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   317.000  1.510
   33    38   268.000  1.529
   33    39   268.000  1.529
   37    43   465.000  1.376
   37    62   317.000  1.510
   43    44   745.000  1.250
   43    47   270.000  1.512
   47    48   340.000  1.090
   47    55   268.000  1.529
   47   101   268.000  1.529
   55    56   340.000  1.090
   55    59   268.000  1.529
   55    62   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    68   317.000  1.510
   68    69   340.000  1.080
   68    75   549.000  1.340
   75    86   317.000  1.510
   75   101   317.000  1.510
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    91   268.000  1.529
   91    92   340.000  1.090
   91    93   268.000  1.529
   91    96   320.000  1.410
   93    94   340.000  1.090
   93    95   340.000  1.090
   93    98   268.000  1.529
   98    99   340.000  1.090
   98   100   340.000  1.090
   98   101   268.000  1.529
  101   102   268.000  1.529
  102   103   340.000  1.090
  102   104   340.000  1.090
  102   105   340.000  1.090
   96    97   553.000  0.945
   62    63   340.000  1.090
   62    70   268.000  1.529
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    76   268.000  1.529
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    38   268.000  1.529
   38    45   268.000  1.529
   38    67   320.000  1.410
   45    46   340.000  1.090
   45    49   268.000  1.529
   45    51   268.000  1.529
   49    50   340.000  1.090
   49    57   268.000  1.529
   49    89   305.000  1.454
   57    58   340.000  1.090
   57    64   268.000  1.529
   57    67   320.000  1.410
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    73   268.000  1.529
   73    74   340.000  1.090
   73    79   268.000  1.529
   73    82   268.000  1.529
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    89   305.000  1.454
   89    90   500.000  1.015
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  112.20000
   29    33    38    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    43    70.00000  124.00000
   33    37    62    65.00000  117.92700
   33    38    76    58.35000  112.70000
   33    38    45    58.35000  112.70000
   33    38    67    50.00000  109.50000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   37    43    44    65.00000  137.10300
   37    43    47    65.00000  122.18000
   37    62    55    70.00000  112.02700
   37    62    63    35.00000  109.50000
   37    62    70    70.00000  112.02700
   43    47    48    45.00000  110.52000
   43    47    55    70.00000  112.02700
   43    47   101    70.00000  112.02700
   47    43    44    85.00000  112.85300
   47    55    56    37.50000  110.70000
   47    55    59    58.35000  112.70000
   47    55    62    58.35000  112.70000
   47   101    75    70.00000  112.02700
   47   101    98    58.35000  112.70000
   47   101   102    58.35000  112.70000
   55    47    48    37.50000  110.70000
   55    59    60    37.50000  110.70000
   55    59    61    37.50000  110.70000
   55    59    68    70.00000  112.02700
   55    62    63    37.50000  110.70000
   55    62    70    58.35000  112.70000
   59    55    56    37.50000  110.70000
   59    68    69    35.00000  117.00000
   59    68    75    70.00000  124.00000
   61    59    60    33.00000  107.80000
   68    59    60    35.00000  109.50000
   68    59    61    35.00000  109.50000
   68    75    86    70.00000  124.00000
   68    75   101    70.00000  124.00000
   75    68    69    35.00000  120.00000
   75    86    87    35.00000  109.50000
   75    86    88    35.00000  109.50000
   75    86    91    70.00000  112.02700
   75   101    98    70.00000  112.02700
   75   101   102    70.00000  112.02700
   86    91    92    37.50000  110.70000
   86    91    93    58.35000  112.70000
   86    91    96    50.00000  109.50000
   88    86    87    33.00000  107.80000
   91    86    87    37.50000  110.70000
   91    86    88    37.50000  110.70000
   91    93    94    37.50000  110.70000
   91    93    95    37.50000  110.70000
   91    93    98    58.35000  112.70000
   91    96    97    55.00000  108.50000
   93    91    92    37.50000  110.70000
   93    98    99    37.50000  110.70000
   93    98   100    37.50000  110.70000
   93    98   101    58.35000  112.70000
   95    93    94    33.00000  107.80000
   98    93    94    37.50000  110.70000
   98    93    95    37.50000  110.70000
   98   101   102    58.35000  112.70000
  100    98    99    33.00000  107.80000
  101    47    48    37.50000  110.70000
  101    47    55    58.35000  112.70000
  101    75    86    65.00000  117.92700
  101    98    99    37.50000  110.70000
  101    98   100    37.50000  110.70000
  101   102   103    37.50000  110.70000
  101   102   104    37.50000  110.70000
  101   102   105    37.50000  110.70000
  104   102   103    33.00000  107.80000
  105   102   103    33.00000  107.80000
  105   102   104    33.00000  107.80000
   96    91    92    35.00000  109.50000
   96    91    93    50.00000  109.50000
   62    37    43    70.00000  124.00000
   62    55    56    37.50000  110.70000
   62    55    59    58.35000  112.70000
   62    70    71    37.50000  110.70000
   62    70    72    37.50000  110.70000
   62    70    76    58.35000  112.70000
   70    62    63    37.50000  110.70000
   70    76    77    37.50000  110.70000
   70    76    78    37.50000  110.70000
   70    76    38    58.35000  112.70000
   72    70    71    33.00000  107.80000
   76    70    71    37.50000  110.70000
   76    70    72    37.50000  110.70000
   76    38    45    58.35000  112.70000
   76    38    67    50.00000  109.50000
   78    76    77    33.00000  107.80000
   38    33    37    70.00000  112.02700
   38    76    77    37.50000  110.70000
   38    76    78    37.50000  110.70000
   38    45    46    37.50000  110.70000
   38    45    49    58.35000  112.70000
   38    45    51    58.35000  112.70000
   38    67    57    60.00000  109.50000
   45    49    50    37.50000  110.70000
   45    49    57    58.35000  112.70000
   45    49    89    80.00000  111.29100
   45    51    52    37.50000  110.70000
   45    51    53    37.50000  110.70000
   45    51    54    37.50000  110.70000
   49    45    46    37.50000  110.70000
   49    57    58    37.50000  110.70000
   49    57    64    58.35000  112.70000
   49    57    67    50.00000  109.50000
   49    89    79    75.00000  112.02600
   49    89    90    50.00000  109.23200
   57    49    50    37.50000  110.70000
   57    64    65    37.50000  110.70000
   57    64    66    37.50000  110.70000
   57    64    73    58.35000  112.70000
   64    57    58    37.50000  110.70000
   64    73    74    37.50000  110.70000
   64    73    79    58.35000  112.70000
   64    73    82    58.35000  112.70000
   66    64    65    33.00000  107.80000
   73    64    65    37.50000  110.70000
   73    64    66    37.50000  110.70000
   73    79    80    37.50000  110.70000
   73    79    81    37.50000  110.70000
   73    79    89    80.00000  111.29100
   73    82    83    37.50000  110.70000
   73    82    84    37.50000  110.70000
   73    82    85    37.50000  110.70000
   79    73    74    37.50000  110.70000
   79    89    90    50.00000  109.23200
   81    79    80    33.00000  107.80000
   89    49    50    50.00000  110.59500
   89    49    57    80.00000  111.29100
   89    79    80    50.00000  110.59500
   89    79    81    50.00000  110.59500
   82    73    74    37.50000  110.70000
   82    73    79    58.35000  112.70000
   84    82    83    33.00000  107.80000
   85    82    83    33.00000  107.80000
   85    82    84    33.00000  107.80000
   67    38    45    50.00000  109.50000
   67    57    58    35.00000  109.50000
   67    57    64    50.00000  109.50000
   51    45    46    37.50000  110.70000
   51    45    49    58.35000  112.70000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    33.00000  107.80000
   39    33    37    70.00000  112.02700
   39    33    38    58.35000  112.70000
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    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
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   38    45    51    53   0.15000  1.0 3.0
   38    45    51    54   0.15000  1.0 3.0
   45    38   -67    57   0.06250  1.0 1.0
   45    38   -67    57  -0.01100 -1.0 2.0
   45    38   -67    57   0.28050  1.0 3.0
   45    49    57    58   0.15000  1.0 3.0
   45    49    57    64   0.56750  1.0 1.0
   45    49    57    64  -0.07550 -1.0 2.0
   45    49    57    64   0.20000  1.0 3.0
   45    49   -57    67   0.62750  1.0 1.0
   45    49   -57    67  -0.30950 -1.0 2.0
   45    49   -57    67   0.27300  1.0 3.0
   45    49    89    79  -0.35450  1.0 1.0
   45    49    89    79   0.44050 -1.0 2.0
   45    49    89    79   0.77100  1.0 3.0
   45    49    89    90   0.03200  1.0 1.0
   45    49    89    90   0.33800 -1.0 2.0
   46    45    49    50   0.15000  1.0 3.0
   46    45    49    57   0.15000  1.0 3.0
   46    45    49    89   0.15000  1.0 3.0
   46    45    51    52   0.15000  1.0 3.0
   46    45    51    53   0.15000  1.0 3.0
   46    45    51    54   0.15000  1.0 3.0
   49    45    51    52   0.15000  1.0 3.0
   49    45    51    53   0.15000  1.0 3.0
   49    45    51    54   0.15000  1.0 3.0
   49    57    64    65   0.15000  1.0 3.0
   49    57    64    66   0.15000  1.0 3.0
   49    57    64    73   0.56750  1.0 1.0
   49    57    64    73  -0.07550 -1.0 2.0
   49    57    64    73   0.20000  1.0 3.0
   49    57   -67    38   0.06250  1.0 1.0
   49    57   -67    38  -0.01100 -1.0 2.0
   49    57   -67    38   0.28050  1.0 3.0
   50    49    57    58   0.15000  1.0 3.0
   50    49    57    64   0.15000  1.0 3.0
   50    49    57    67   0.23400  1.0 3.0
   50    49    89    79   0.28000  1.0 3.0
   50    49    89    90   0.20000  1.0 3.0
   57    49    89    79  -0.35450  1.0 1.0
   57    49    89    79   0.44050 -1.0 2.0
   57    49    89    79   0.77100  1.0 3.0
   57    49    89    90   0.03200  1.0 1.0
   57    49    89    90   0.33800 -1.0 2.0
   57    64    73    74   0.15000  1.0 3.0
   57    64   -73    79   0.56750  1.0 1.0
   57    64   -73    79  -0.07550 -1.0 2.0
   57    64   -73    79   0.20000  1.0 3.0
   57    64    73    82   0.56750  1.0 1.0
   57    64    73    82  -0.07550 -1.0 2.0
   57    64    73    82   0.20000  1.0 3.0
   58    57    64    65   0.15000  1.0 3.0
   58    57    64    66   0.15000  1.0 3.0
   58    57    64    73   0.15000  1.0 3.0
   58    57    67    38   0.37050  1.0 3.0
   64    57    67    38   0.06250  1.0 1.0
   64    57    67    38  -0.01100 -1.0 2.0
   64    57    67    38   0.28050  1.0 3.0
   64    73    79    80   0.15000  1.0 3.0
   64    73    79    81   0.15000  1.0 3.0
   64    73    79    89   1.53400  1.0 1.0
   64    73    79    89  -0.09950 -1.0 2.0
   64    73    79    89   0.05700  1.0 3.0
   64    73    82    83   0.15000  1.0 3.0
   64    73    82    84   0.15000  1.0 3.0
   64    73    82    85   0.15000  1.0 3.0
   65    64    73    74   0.15000  1.0 3.0
   65    64    73    79   0.15000  1.0 3.0
   65    64    73    82   0.15000  1.0 3.0
   66    64    73    74   0.15000  1.0 3.0
   66    64    73    79   0.15000  1.0 3.0
   66    64    73    82   0.15000  1.0 3.0
   73    79   -89    49  -0.35450  1.0 1.0
   73    79   -89    49   0.44050 -1.0 2.0
   73    79   -89    49   0.77100  1.0 3.0
   73    79    89    90   0.03200  1.0 1.0
   73    79    89    90   0.33800 -1.0 2.0
   74    73    79    80   0.15000  1.0 3.0
   74    73    79    81   0.15000  1.0 3.0
   74    73    79    89   0.15000  1.0 3.0
   74    73    82    83   0.15000  1.0 3.0
   74    73    82    84   0.15000  1.0 3.0
   74    73    82    85   0.15000  1.0 3.0
   79    73    82    83   0.15000  1.0 3.0
   79    73    82    84   0.15000  1.0 3.0
   79    73    82    85   0.15000  1.0 3.0
   80    79    89    49   0.28000  1.0 3.0
   80    79    89    90   0.20000  1.0 3.0
   81    79    89    49   0.28000  1.0 3.0
   81    79    89    90   0.20000  1.0 3.0
   89    49    57    58   0.15000  1.0 3.0
   89    49   -57    64   1.53400  1.0 1.0
   89    49   -57    64  -0.09950 -1.0 2.0
   89    49   -57    64   0.05700  1.0 3.0
   89    49    57    67   2.34900  1.0 1.0
   89    49    57    67  -0.83700 -1.0 2.0
   82    73    79    80   0.15000  1.0 3.0
   82    73    79    81   0.15000  1.0 3.0
   82    73    79    89   1.53400  1.0 1.0
   82    73    79    89  -0.09950 -1.0 2.0
   82    73    79    89   0.05700  1.0 3.0
   67    38    45    46   0.23400  1.0 3.0
   67    38   -45    49   0.62750  1.0 1.0
   67    38   -45    49  -0.30950 -1.0 2.0
   67    38   -45    49   0.27300  1.0 3.0
   67    38    45    51   0.62750  1.0 1.0
   67    38    45    51  -0.30950 -1.0 2.0
   67    38    45    51   0.27300  1.0 3.0
   67    57    64    65   0.23400  1.0 3.0
   67    57    64    66   0.23400  1.0 3.0
   67    57    64    73   0.62750  1.0 1.0
   67    57    64    73  -0.30950 -1.0 2.0
   67    57    64    73   0.27300  1.0 3.0
   51    45    49    50   0.15000  1.0 3.0
   51    45    49    57   0.56750  1.0 1.0
   51    45    49    57  -0.07550 -1.0 2.0
   51    45    49    57   0.20000  1.0 3.0
   51    45    49    89   1.53400  1.0 1.0
   51    45    49    89  -0.09950 -1.0 2.0
   51    45    49    89   0.05700  1.0 3.0
   39    33    37    43   0.09850  1.0 1.0
   39    33    37    43   0.15250 -1.0 2.0
   39    33    37    43  -0.50650  1.0 3.0
   39    33    37    62   0.46850  1.0 1.0
   39    33    37    62   0.08550 -1.0 2.0
   39    33    37    62   0.09800  1.0 3.0
   39    33    38    76   0.56750  1.0 1.0
   39    33    38    76  -0.07550 -1.0 2.0
   39    33    38    76   0.20000  1.0 3.0
   39    33    38    45   0.56750  1.0 1.0
   39    33    38    45  -0.07550 -1.0 2.0
   39    33    38    45   0.20000  1.0 3.0
   39    33    38    67   0.62750  1.0 1.0
   39    33    38    67  -0.30950 -1.0 2.0
   39    33    38    67   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
   36    30    34    35  10.50000 -1.0 2.0
   33    62    37    43   1.10000 -1.0 2.0
   47    44    43    37   1.10000 -1.0 2.0
   59    69    68    75   1.10000 -1.0 2.0
   86   101    75    68   1.10000 -1.0 2.0
END
