* LIGAND DATABASE FILE (OPLS2005)
*
001     101   106    202    338     611
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02069   105.33260     1.39816
    3     1 S   H    _H1_     3     1.02092    46.89148   102.85825
    4     1 S   H    _H2_     4     1.02142    65.72308  -102.54218
    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     1.08491   110.67486    58.67070
   26    24 S   HC   HB22    34     1.08491   110.07674   179.26272
   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   _C24    36     1.90666    95.52125  -178.12622
   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   CT   _C18    37     1.56769   102.37528    39.98579
   38    37 S   HC   _H51    38     1.05238   112.74644   -58.53701
   39    33 S   CT   _C23    81     1.67023   109.45589   -79.75009
   40    37 S   CO4  _C10    39     1.51280   112.11071    60.03498
   41    40 S   O    _O29    40     1.22661   122.76821  -136.31175
   42    39 S   CT   _C27    82     1.55922   111.43584   149.90524
   43    42 S   HC   _H57    83     1.07886   108.38021    57.67401
   44    42 S   HC   _H58    84     1.08013   108.32110   -62.27897
   45    42 S   HC   _H59    85     1.07905   108.39501   177.75153
   46    37 S   OH   _O37   100     1.42089   114.03297   177.80020
   47    46 S   HO   _H67   101     0.97241   107.10275   177.62578
   48    40 S   OS   _O34    41     1.35627   114.88536    42.80001
   49    48 S   CT   _C15    42     1.44672   118.77805    15.91684
   50    49 S   HC   _H48    43     1.09319   105.08206    60.52928
   51    49 S   C5BC _C7_    44     1.52384   107.75833   170.00916
   52    33 S   CT   _C22    52     1.63096   108.12711   155.33030
   53    51 S   C5BC _C4_    45     1.41530   127.00278    39.20710
   54    53 S   HA   _H37    46     1.08030   127.80524    -0.02798
   55    52 S   CT   _C13    53     1.54495   110.14772   143.92358
   56    55 S   HC   _H44    54     1.09579   110.31519   178.85996
   57    55 S   HC   _H45    55     1.09593   110.27141    63.65804
   58    52 S   CT   _C26    96     1.56213   114.11240    24.75289
   59    58 S   HC   _H54    97     1.07534   107.79693   -58.58003
   60    58 S   HC   _H55    98     1.07598   107.72682  -178.57770
   61    58 S   HC   _H56    99     1.07622   107.75128    61.44972
   62    53 S   C5A  _C5_    47     1.37584   106.08846   179.96044
   63    62 S   HA   _H38    48     1.08034   133.78754   179.94405
   64    55 S   CT   _C12    56     1.52386   114.73948   -58.52591
   65    64 S   HC   _H42    57     1.11076   109.61214   161.68693
   66    64 S   HC   _H43    58     1.10879   105.83693   -86.69399
   67    62 S   OA   _O30    49     1.35843   110.57002     0.02798
   68    64 S   CT   _C19    59     1.53953   115.47628    34.61483
   69    68 S   HC   _H52    60     1.09323   103.64094   -89.25650
   70    51 S   C5A  _C6_    50     1.37576   126.84426  -140.84851
   71    70 S   HA   _H39    51     1.07976   133.88917     0.06561
   72    68 S   CT   _C21    61     1.58423   112.76504   161.15479
   73    72 S   CT   _C14    62     1.55444   112.97591   -62.08854
   74    73 S   HC   _H46    63     1.10946   112.44151   -95.67955
   75    73 S   HC   _H47    64     1.10393   112.88092    19.36148
   76    72 S   CT   _C16    75     1.53346   106.11281   171.16102
   77    76 S   HC   _H49    76     1.11206   107.82541   -46.83157
   78    73 S   OS   _O33    65     1.44487   116.43230   143.41429
   79    76 S   CO4  _C8_    77     1.50974   109.31943    63.73088
   80    79 S   O    _O27    78     1.22510   124.20421   116.46562
   81    78 S   CO4  _C9_    66     1.35338   120.94432   -46.17427
   82    81 S   O    _O28    67     1.22555   122.23696  -158.72074
   83    79 S   CT   _C17    79     1.53224   112.33994   -66.63546
   84    83 S   HC   _H50    80     1.11484   104.72434   -64.88497
   85    81 S   CT   _C11    68     1.50196   115.31980    22.14414
   86    85 S   HC   _H40    69     1.06572   108.25053   151.59577
   87    85 S   HC   _H41    70     1.06974   106.14959   -87.80727
   88    83 S   OH   _O36    86     1.41450   110.07079  -179.02703
   89    88 S   HO   _H66    87     0.97158   106.83876    59.94863
   90    72 S   CT   _C20    71     1.53262   116.01832    64.08932
   91    90 S   HC   _H53    72     1.09311   112.14766    32.47909
   92    90 S   OS   _O35    73     1.45706   106.22997   149.19654
   93    92 S   CT   _C25    74     1.44934   109.75406   -22.97764
   94    93 S   CT   _C28    88     1.53402   107.06203  -120.34169
   95    94 S   HC   _H60    89     1.08569   109.42636   -67.22329
   96    94 S   HC   _H61    90     1.08546   109.40831   172.75459
   97    94 S   HC   _H62    91     1.08668   109.32691    52.74298
   98    93 S   CT   _C29    92     1.52827   108.92165   122.81865
   99    98 S   HC   _H63    93     1.08852   109.79686    62.85996
  100    98 S   HC   _H64    94     1.08871   109.79717   -57.10313
  101    98 S   HC   _H65    95     1.08779   109.80520  -177.13324
  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  13   5   4   3
  31   2   1   1  14   7  25   8   3  12   4   3   2   3   1   8
  17   6  10  14   6   4  12   6   5   4   2   1   1   4   2   9
   4   3   2  17   5   1   1  19  13   5   4  20   8   6  10   4
   7   4   4   2   6   4   3   1   1   5   2   9   8   7   3   2
   1   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    52    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    49    52    55    68    83    39    42    58    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    41    48    49    50    51    52    55    56    57    64    68    69    72    79    83    84    39    42    43    44    45    88    58    59    60    61    46    47  
   35    36  
   36  
    0  
   38    40    41    48    49    52    55    68    83    39    42    58    46    47  
   40    41    48    52    39    46    47  
   42    43    44    45    88    89    58    46    40    49    52    55    64    65    66    68    69    72    73    76    79    80    83    84    90  
   41    48    49    50    51    52    46    47  
   48    49    46  
   43    44    45    88    52    64    68    69    72    79    83    84  
   44    45    68    83  
   45    68    83  
   68    83  
   47    48    52  
    0  
   49    50    51    53    70    52    55    58  
   50    51    53    54    62    67    70    71    52    55    56    57    64    58    59    60    61  
   51    53    70    52    55    58  
   53    54    62    63    67    70    71    52    55    58  
   55    56    57    64    65    66    68    83    58    59    60    61    53    70  
   54    62    63    67    70    71  
   62    63    67    70  
   56    57    64    65    66    68    69    72    58    59    60    61  
   57    64    65    66    68    58  
   64    65    66    68    58  
   59    60    61    64  
   60    61  
   61  
    0  
   63    67    70    71  
   67    70  
   65    66    68    69    72    73    90    76    83  
   66    68    69    72  
   68    69    72  
   70    71  
   69    72    73    74    75    78    85    90    91    92    93    76    77    79    83    84    88  
   72    73    90    76    83  
   71  
    0  
   73    74    75    78    81    85    86    87    90    91    92    93    76    77    79    80    83    94    98  
   74    75    78    81    82    85    90    91    92    93    76    77    79  
   75    78    81    90    76  
   78    81    90    76  
   77    79    80    83    84    88    94    95    96    97    98    99   100   101    78    85    90    91    92    93  
   79    80    83    94    98    90    92    93  
   81    82    85    86    87    90  
   80    83    84    88    89    94    98    90    92    93  
   83    84    88    93  
   82    85    86    87    90    91    92  
   85    86    87    90  
   84    88    89    93  
   88    89  
   86    87    90    91    92    93  
   87    90    91    92  
   90    91    92  
   89  
    0  
   91    92    93    94    98  
   92    93  
   93    94    95    96    97    98    99   100   101  
   94    95    96    97    98    99   100   101  
   95    96    97    98    99   100   101  
   96    97    98  
   97    98  
   98  
   99   100   101  
  100   101  
  101  
    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   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   39   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   40   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5000   0.0660   0.335000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   51   3.5500   0.0760  -0.143000   2.0020   1.7750   0.001000000  -0.843144165
   52   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5500   0.0760  -0.154000   2.0020   1.7750   0.001000000  -0.843144165
   54   2.4200   0.0300   0.126000   1.3810   1.2100   0.030040813   0.268726247
   55   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0700  -0.019000   2.0020   1.7750   0.001000000  -0.843144165
   63   2.4200   0.0300   0.142000   1.3810   1.2100   0.030040813   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  -0.190000   1.6450   1.4500   0.001000000  -0.126889456
   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   0.0700  -0.019000   2.0020   1.7750   0.001000000  -0.843144165
   71   2.4200   0.0300   0.142000   1.3810   1.2100   0.030040813   0.268726247
   72   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   75   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   76   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   79   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   80   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   81   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   83   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   87   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   88   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   89   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   90   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   91   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   92   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   93   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   94   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   95   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   96   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   97   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   98   3.5000   0.0660  -0.180000   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   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   268.000  1.529
   33    52   268.000  1.529
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    40   317.000  1.522
   37    46   320.000  1.410
   40    41   570.000  1.229
   40    48   214.000  1.327
   48    49   320.000  1.410
   49    50   340.000  1.090
   49    51   285.000  1.502
   49    52   268.000  1.529
   51    53   469.000  1.424
   51    70   546.000  1.367
   53    54   367.000  1.080
   53    62   546.000  1.367
   62    63   367.000  1.080
   62    67   340.000  1.360
   67    70   340.000  1.360
   70    71   367.000  1.080
   52    55   268.000  1.529
   52    58   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    64   268.000  1.529
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    68   268.000  1.529
   68    69   340.000  1.090
   68    72   268.000  1.529
   68    39   268.000  1.529
   72    73   268.000  1.529
   72    90   268.000  1.529
   72    76   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    78   320.000  1.410
   78    81   214.000  1.327
   81    82   570.000  1.229
   81    85   317.000  1.522
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    90   268.000  1.529
   90    91   340.000  1.090
   90    92   320.000  1.410
   92    93   320.000  1.410
   93    76   268.000  1.529
   93    94   268.000  1.529
   93    98   268.000  1.529
   76    77   340.000  1.090
   76    79   317.000  1.522
   79    80   570.000  1.229
   79    83   317.000  1.522
   83    84   340.000  1.090
   83    39   268.000  1.529
   83    88   320.000  1.410
   39    42   268.000  1.529
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   340.000  1.090
   88    89   553.000  0.945
   94    95   340.000  1.090
   94    96   340.000  1.090
   94    97   340.000  1.090
   98    99   340.000  1.090
   98   100   340.000  1.090
   98   101   340.000  1.090
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   340.000  1.090
   46    47   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    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  111.63000
   29    33    52    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    40    63.00000  111.10000
   33    37    46    50.00000  109.50000
   33    52    49    58.35000  112.70000
   33    52    55    58.35000  112.70000
   33    52    58    58.35000  112.70000
   33    39    68    58.35000  112.70000
   33    39    83    58.35000  112.70000
   33    39    42    58.35000  112.70000
   37    40    41    80.00000  120.40000
   37    40    48    81.00000  111.40000
   37    46    47    55.00000  108.50000
   40    37    38    35.00000  109.50000
   40    48    49    83.00000  116.90000
   48    40    41    83.00000  123.40000
   48    49    50    35.00000  109.50000
   48    49    51    85.00000  111.85700
   48    49    52    50.00000  109.50000
   49    51    53    60.00000  130.00000
   49    51    70    60.00000  130.00000
   49    52    55    58.35000  112.70000
   49    52    58    58.35000  112.70000
   51    49    50    35.00000  109.50000
   51    53    54    35.00000  127.50000
   51    53    62    70.00000  107.30000
   51    70    67    70.00000  110.60000
   51    70    71    35.00000  132.10000
   53    62    63    35.00000  132.10000
   53    62    67    70.00000  110.60000
   62    53    54    35.00000  125.70000
   62    67    70    70.00000  106.50000
   67    62    63    35.00000  113.40000
   67    70    71    35.00000  113.40000
   70    51    53    70.00000  107.30000
   52    33    37    58.35000  112.70000
   52    49    50    37.50000  110.70000
   52    49    51    70.00000  112.17500
   52    55    56    37.50000  110.70000
   52    55    57    37.50000  110.70000
   52    55    64    58.35000  112.70000
   52    58    59    37.50000  110.70000
   52    58    60    37.50000  110.70000
   52    58    61    37.50000  110.70000
   55    64    65    37.50000  110.70000
   55    64    66    37.50000  110.70000
   55    64    68    58.35000  112.70000
   57    55    56    33.00000  107.80000
   64    55    56    37.50000  110.70000
   64    55    57    37.50000  110.70000
   64    68    69    37.50000  110.70000
   64    68    72    58.35000  112.70000
   64    68    39    58.35000  112.70000
   66    64    65    33.00000  107.80000
   68    64    65    37.50000  110.70000
   68    64    66    37.50000  110.70000
   68    72    73    58.35000  112.70000
   68    72    90    58.35000  112.70000
   68    72    76    58.35000  112.70000
   68    39    83    58.35000  112.70000
   68    39    42    58.35000  112.70000
   72    68    69    37.50000  110.70000
   72    73    74    37.50000  110.70000
   72    73    75    37.50000  110.70000
   72    73    78    50.00000  109.50000
   72    90    85    58.35000  112.70000
   72    90    91    37.50000  110.70000
   72    90    92    50.00000  109.50000
   72    76    93    58.35000  112.70000
   72    76    77    37.50000  110.70000
   72    76    79    63.00000  111.10000
   73    78    81    83.00000  116.90000
   75    73    74    33.00000  107.80000
   78    73    74    35.00000  109.50000
   78    73    75    35.00000  109.50000
   78    81    82    83.00000  123.40000
   78    81    85    81.00000  111.40000
   81    85    86    35.00000  109.50000
   81    85    87    35.00000  109.50000
   81    85    90    63.00000  111.10000
   85    81    82    80.00000  120.40000
   85    90    91    37.50000  110.70000
   85    90    92    50.00000  109.50000
   87    85    86    33.00000  107.80000
   90    72    73    58.35000  112.70000
   90    85    86    37.50000  110.70000
   90    85    87    37.50000  110.70000
   90    92    93    60.00000  109.50000
   92    90    91    35.00000  109.50000
   92    93    76    50.00000  109.50000
   92    93    94    50.00000  109.50000
   92    93    98    50.00000  109.50000
   93    76    77    37.50000  110.70000
   93    76    79    63.00000  111.10000
   93    94    95    37.50000  110.70000
   93    94    96    37.50000  110.70000
   93    94    97    37.50000  110.70000
   93    98    99    37.50000  110.70000
   93    98   100    37.50000  110.70000
   93    98   101    37.50000  110.70000
   76    72    73    58.35000  112.70000
   76    72    90    58.35000  112.70000
   76    79    80    80.00000  120.40000
   76    79    83    70.00000  116.00000
   79    76    77    35.00000  109.50000
   79    83    84    35.00000  109.50000
   79    83    39    63.00000  111.10000
   79    83    88    90.00000  109.61100
   83    79    80    80.00000  120.40000
   83    39    42    58.35000  112.70000
   83    88    89    55.00000  108.50000
   39    33    37    58.35000  112.70000
   39    33    52    58.35000  112.70000
   39    68    69    37.50000  110.70000
   39    68    72    58.35000  112.70000
   39    83    84    37.50000  110.70000
   39    42    43    37.50000  110.70000
   39    42    44    37.50000  110.70000
   39    42    45    37.50000  110.70000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    33.00000  107.80000
   88    83    84    35.00000  109.50000
   88    83    39    50.00000  109.50000
   94    93    76    58.35000  112.70000
   96    94    95    33.00000  107.80000
   97    94    95    33.00000  107.80000
   97    94    96    33.00000  107.80000
   98    93    76    58.35000  112.70000
   98    93    94    58.35000  112.70000
  100    98    99    33.00000  107.80000
  101    98    99    33.00000  107.80000
  101    98   100    33.00000  107.80000
   58    52    55    58.35000  112.70000
   60    58    59    33.00000  107.80000
   61    58    59    33.00000  107.80000
   61    58    60    33.00000  107.80000
   46    37    38    35.00000  109.50000
   46    37    40    90.00000  109.61100
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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
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   79    83    39    33   0.29450  1.0 3.0
   79    83   -39    68  -0.95700  1.0 1.0
   79    83   -39    68  -0.18200 -1.0 2.0
   79    83   -39    68   0.29450  1.0 3.0
   79    83    39    42  -0.95700  1.0 1.0
   79    83    39    42  -0.18200 -1.0 2.0
   79    83    39    42   0.29450  1.0 3.0
   79    83    88    89   0.91850  1.0 1.0
   79    83    88    89   0.57950  1.0 3.0
   80    79    83    84   0.00000  1.0 1.0
   80    79    83    39   0.30150 -1.0 2.0
   80    79    83    88   0.30150 -1.0 2.0
   83    39    42    43   0.15000  1.0 3.0
   83    39    42    44   0.15000  1.0 3.0
   83    39    42    45   0.15000  1.0 3.0
   84    83    39    33   0.15000  1.0 3.0
   84    83    39    68   0.15000  1.0 3.0
   84    83    39    42   0.15000  1.0 3.0
   84    83    88    89   0.19450  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    40  -0.95700  1.0 1.0
   39    33    37    40  -0.18200 -1.0 2.0
   39    33    37    40   0.29450  1.0 3.0
   39    33    37    46   0.86500  1.0 1.0
   39    33    37    46  -0.17500 -1.0 2.0
   39    33    37    46   0.20800  1.0 3.0
   39    33    52    49   0.56750  1.0 1.0
   39    33    52    49  -0.07550 -1.0 2.0
   39    33    52    49   0.20000  1.0 3.0
   39    33   -52    55   0.56750  1.0 1.0
   39    33   -52    55  -0.07550 -1.0 2.0
   39    33   -52    55   0.20000  1.0 3.0
   39    33    52    58   0.56750  1.0 1.0
   39    33    52    58  -0.07550 -1.0 2.0
   39    33    52    58   0.20000  1.0 3.0
   39    68    72    73   0.56750  1.0 1.0
   39    68    72    73  -0.07550 -1.0 2.0
   39    68    72    73   0.20000  1.0 3.0
   39    68    72    90   0.56750  1.0 1.0
   39    68    72    90  -0.07550 -1.0 2.0
   39    68    72    90   0.20000  1.0 3.0
   39    68   -72    76   0.56750  1.0 1.0
   39    68   -72    76  -0.07550 -1.0 2.0
   39    68   -72    76   0.20000  1.0 3.0
   39    83    88    89  -0.11600  1.0 1.0
   39    83    88    89  -0.09450 -1.0 2.0
   39    83    88    89   0.21250  1.0 3.0
   88    83    39    33   0.86500  1.0 1.0
   88    83    39    33  -0.17500 -1.0 2.0
   88    83    39    33   0.20800  1.0 3.0
   88    83    39    68   0.86500  1.0 1.0
   88    83    39    68  -0.17500 -1.0 2.0
   88    83    39    68   0.20800  1.0 3.0
   88    83    39    42   0.86500  1.0 1.0
   88    83    39    42  -0.17500 -1.0 2.0
   88    83    39    42   0.20800  1.0 3.0
   94    93    76    72   0.56750  1.0 1.0
   94    93    76    72  -0.07550 -1.0 2.0
   94    93    76    72   0.20000  1.0 3.0
   94    93    76    77   0.15000  1.0 3.0
   94    93    76    79  -0.95700  1.0 1.0
   94    93    76    79  -0.18200 -1.0 2.0
   94    93    76    79   0.29450  1.0 3.0
   94    93    98    99   0.15000  1.0 3.0
   94    93    98   100   0.15000  1.0 3.0
   94    93    98   101   0.15000  1.0 3.0
   98    93    76    72   0.56750  1.0 1.0
   98    93    76    72  -0.07550 -1.0 2.0
   98    93    76    72   0.20000  1.0 3.0
   98    93    76    77   0.15000  1.0 3.0
   98    93    76    79  -0.95700  1.0 1.0
   98    93    76    79  -0.18200 -1.0 2.0
   98    93    76    79   0.29450  1.0 3.0
   98    93    94    95   0.15000  1.0 3.0
   98    93    94    96   0.15000  1.0 3.0
   98    93    94    97   0.15000  1.0 3.0
   58    52    55    56   0.15000  1.0 3.0
   58    52    55    57   0.15000  1.0 3.0
   58    52    55    64   0.56750  1.0 1.0
   58    52    55    64  -0.07550 -1.0 2.0
   58    52    55    64   0.20000  1.0 3.0
   46    37    40    41   0.30150 -1.0 2.0
   46    37    40    48   0.30750  1.0 1.0
   46    37    40    48   1.13850 -1.0 2.0
   46    37    40    48   0.38850  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
   37    48    40    41  10.50000 -1.0 2.0
   53    70    51    49   4.00000 -1.0 2.0
   62    54    53    51   1.10000 -1.0 2.0
   67    63    62    53   1.10000 -1.0 2.0
   67    71    70    51   1.10000 -1.0 2.0
   78    85    81    82  10.50000 -1.0 2.0
   76    83    79    80  10.50000 -1.0 2.0
END
