* LIGAND DATABASE FILE (OPLS2005)
*
001      92    93    167    246     491
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02099    36.40226   132.26620
    3     1 S   H    _H1_     3     1.02091    79.53472   -84.56289
    4     1 S   H    _H2_     4     1.02016    99.03915    22.93322
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    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     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08519   110.61667    58.74867
   26    24 S   HC   HB22    34     1.08547   109.95733   179.14202
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C6_    36     1.85443    97.11767   161.84508
   34    33 S   HC   _H4_    37     1.09523   104.11792   -35.57768
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CM   _C7_    38     1.53163   106.22912    79.98808
   39    33 S   CT   _C5_    69     1.58072   112.84792  -150.33212
   40    39 S   HC   _H3_    70     1.09629   106.99262   -65.97567
   41    38 S   CM   _C8_    39     1.35220   122.58187   -98.58710
   42    39 S   CT   _C4_    71     1.54520   111.27006    49.38234
   43    42 S   HC   _H6_    72     1.08302   108.93306    63.99296
   44    42 S   HC   _H7_    73     1.08325   108.97565   -55.97681
   45    42 S   HC   _H8_    74     1.08336   108.94905  -176.00169
   46    38 S   CM   _C23    88     1.45518   116.82650    80.22111
   47    46 S   HC   _H28    89     1.08503   119.09495    41.17366
   48    41 S   OS   _O33    40     1.38703   120.74344     5.67105
   49    41 S   OH   _O39    86     1.38469   120.36062   179.87805
   50    49 S   HO   _H27    87     0.96020   109.61697  -179.97202
   51    46 S   CM   _C24    90     1.33694   119.06668  -138.79254
   52    51 S   HC   _H29    91     1.08523   122.04564  -179.96044
   53    51 S   HC   _H30    92     1.08506   120.37014    -0.09691
   54    48 S   CT   _C9_    41     1.43217   113.82274  -125.69951
   55    54 S   HC   _H5_    42     1.09825   111.55129    15.79086
   56    54 S   CO4  _C15    43     1.52006   103.91288   134.11213
   57    56 S   O    _O34    44     1.22920   123.23862    43.56422
   58    54 S   CT   _C10    55     1.52987   110.18855  -108.66624
   59    58 S   HC   _H9_    56     1.09528   109.62804    57.57892
   60    58 S   HC   _H10    57     1.09944   110.37162   -57.31162
   61    56 S   CM   _C14    45     1.48487   116.55636  -133.22947
   62    61 S   CM   _C13    46     1.34311   121.21590   -78.42188
   63    62 S   HC   _H15    47     1.09164   116.10086  -179.98022
   64    61 S   CT   _C16    62     1.50105   115.25014   102.97463
   65    64 S   HC   _H16    63     1.09624   109.02126    67.25018
   66    64 S   HC   _H17    64     1.09591   111.56658  -172.40994
   67    62 S   CT   _C12    48     1.51020   131.82547    -3.13200
   68    67 S   HC   _H13    49     1.09864   108.75968   129.24616
   69    67 S   HC   _H14    50     1.09867   104.17204  -118.65682
   70    64 S   OS   _O35    65     1.43758   109.00713   -52.95402
   71    67 S   NT   _N4_    51     1.46802   118.53929     2.08168
   72    70 S   CO4  _C17    66     1.36296   115.96862   165.00402
   73    72 S   O    _O36    67     1.22587   125.24231     1.32854
   74    71 S   CT   _C11    52     1.47224   112.48407    79.19782
   75    74 S   HC   _H11    53     1.09889   110.94925   126.13058
   76    74 S   HC   _H12    54     1.09751   112.46403     8.55777
   77    71 S   CT   _C22    58     1.46654   110.23858  -157.19142
   78    77 S   HC   _H24    59     1.09334   110.06041   179.93439
   79    77 S   HC   _H25    60     1.09303   110.20729    59.99374
   80    77 S   HC   _H26    61     1.09237   110.20464   -60.06000
   81    72 S   CT   _C18    68     1.52996   110.95740  -177.89895
   82    81 S   CT   _C19    75     1.53868   108.92240  -142.76141
   83    82 S   HC   _H18    76     1.08474   109.20390   179.98022
   84    82 S   HC   _H19    77     1.08410   109.17594    60.03703
   85    82 S   HC   _H20    78     1.08401   109.18988   -60.00824
   86    81 S   OS   _O37    79     1.42493   108.67912   -28.46344
   87    86 S   CO4  _C20    80     1.36577   115.65168   -60.01194
   88    87 S   O    _O38    81     1.22370   126.18841    30.03506
   89    87 S   CT   _C21    82     1.49937   109.76276  -150.05763
   90    89 S   HC   _H21    83     1.09274   109.86088   -89.97912
   91    89 S   HC   _H22    84     1.09327   109.84122   148.13727
   92    89 S   HC   _H23    85     1.09440   109.32559    29.12891
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  18   7   2   1   1  14  17   8  10   7   3   2   1   6   3  11
   2   1   2   1   1  13   7  13   4   9   5   4  11  11   5   7
   3   2  10   4   3   5   7   8   3   6   2   1   3   2   1   1
   8   5   3   2   1   6   5   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    81    39    40    42    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    48    72    81    39    40    42    43    44    45    82    86    49    46    47    51  
   38    41    81    39    40    42    46  
   36    37  
   37  
    0  
   41    48    54    81    39    40    42    49    50    46    47    51    52    53  
   40    42    43    44    45    82    83    84    85    86    87    46    41    70    72    73    81  
   42    43    44    45    82    86    72    81  
   48    54    55    56    58    49    50    46    47    51  
   43    44    45    82    86    72    81  
   44    45    81  
   45    81  
   81  
   47    51    52    53    48    49  
   51    52    53  
   54    55    56    57    61    74    58    59    60    49    50  
   50    54  
    0  
   52    53  
   53  
    0  
   55    56    57    61    62    71    74    75    76    58    59    60    64  
   56    57    61    74    58    59    60  
   57    61    62    63    67    74    58    59    60    64    65    66    70  
   61    62    58    64  
   59    60    77    61    67    71    74    75    76  
   60    71    74    75    76  
   71    74    75    76  
   62    63    67    68    69    71    64    65    66    70    72  
   63    67    68    69    71    74    77    64    65    66    70  
   67    68    69    71    64  
   65    66    70    72    73    81    67  
   66    70    72  
   70    72  
   68    69    71    74    75    76    77    78    79    80  
   69    71    74    77  
   71    74    77  
   72    73    81    82    86  
   74    75    76    77    78    79    80  
   73    81    82    83    84    85    86    87  
   81    82    86  
   75    76    77    78    79    80  
   76    77  
   77  
   78    79    80  
   79    80  
   80  
    0  
   82    83    84    85    86    87    88    89  
   83    84    85    86    87  
   84    85    86  
   85    86  
   86  
   87    88    89    90    91    92  
   88    89    90    91    92  
   89    90    91    92  
   90    91    92  
   91    92  
   92  
    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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.133800   2.0020   1.7750   0.023028004  -0.852763146
   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   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   47   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   49   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   51   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   52   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   53   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   56   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   58   3.5000   0.0660  -0.120000   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   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   62   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   67   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   71   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   72   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   87   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   88   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   89   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   90   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   91   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   92   2.4200   0.0150   0.060000   1.3810   1.2100   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    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   317.000  1.510
   33    39   268.000  1.529
   38    41   549.000  1.340
   38    46   380.000  1.444
   41    48   440.000  1.360
   41    49   510.000  1.338
   48    54   320.000  1.410
   54    55   340.000  1.090
   54    56   317.000  1.522
   54    58   268.000  1.529
   56    57   570.000  1.229
   56    61   320.000  1.462
   61    62   549.000  1.340
   61    64   317.000  1.510
   62    63   340.000  1.080
   62    67   317.000  1.510
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    71   382.000  1.448
   71    74   382.000  1.448
   71    77   382.000  1.448
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    58   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    70   320.000  1.410
   70    72   214.000  1.327
   72    73   570.000  1.229
   72    81   317.000  1.522
   81    39   268.000  1.529
   81    82   268.000  1.529
   81    86   320.000  1.410
   39    40   340.000  1.090
   39    42   268.000  1.529
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   340.000  1.090
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   86    87   214.000  1.327
   87    88   570.000  1.229
   87    89   317.000  1.522
   89    90   340.000  1.090
   89    91   340.000  1.090
   89    92   340.000  1.090
   49    50   553.000  0.945
   46    47   340.000  1.080
   46    51   549.000  1.340
   51    52   340.000  1.080
   51    53   340.000  1.080
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  112.20000
   29    33    39    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    46    70.00000  124.00000
   33    39    81    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    42    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    41    48    80.00000  120.01400
   38    41    49    80.00000  121.38400
   38    46    47    35.00000  120.00000
   38    46    51    70.00000  123.01800
   41    48    54    90.00000  111.18400
   41    49    50    70.00000  107.45700
   48    54    55    35.00000  109.50000
   48    54    56    90.00000  108.74100
   48    54    58    50.00000  109.50000
   54    56    57    80.00000  120.40000
   54    56    61    65.00000  118.62400
   54    58    74    58.35000  112.70000
   54    58    59    37.50000  110.70000
   54    58    60    37.50000  110.70000
   56    54    55    35.00000  109.50000
   56    61    62    65.00000  118.96000
   56    61    64    65.00000  116.34900
   61    56    57    80.00000  123.72100
   61    62    63    35.00000  120.00000
   61    62    67    70.00000  124.00000
   61    64    65    35.00000  109.50000
   61    64    66    35.00000  109.50000
   61    64    70    85.00000  110.90400
   62    67    68    35.00000  109.50000
   62    67    69    35.00000  109.50000
   62    67    71    75.00000  110.70900
   67    62    63    35.00000  117.00000
   67    71    74    51.80000  107.20000
   67    71    77    51.80000  107.20000
   69    67    68    33.00000  107.80000
   71    67    68    35.00000  109.50000
   71    67    69    35.00000  109.50000
   71    74    75    35.00000  109.50000
   71    74    76    35.00000  109.50000
   71    74    58    56.20000  109.47000
   71    77    78    35.00000  109.50000
   71    77    79    35.00000  109.50000
   71    77    80    35.00000  109.50000
   74    58    59    37.50000  110.70000
   74    58    60    37.50000  110.70000
   76    74    75    33.00000  107.80000
   58    54    55    37.50000  110.70000
   58    54    56    63.00000  111.10000
   58    74    75    37.50000  110.70000
   58    74    76    37.50000  110.70000
   60    58    59    33.00000  107.80000
   77    71    74    51.80000  107.20000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   64    61    62    70.00000  124.00000
   64    70    72    83.00000  116.90000
   66    64    65    33.00000  107.80000
   70    64    65    35.00000  109.50000
   70    64    66    35.00000  109.50000
   70    72    73    83.00000  123.40000
   70    72    81    81.00000  111.40000
   72    81    39    63.00000  111.10000
   72    81    82    63.00000  111.10000
   72    81    86    90.00000  108.74100
   81    72    73    80.00000  120.40000
   81    39    40    37.50000  110.70000
   81    39    42    58.35000  112.70000
   81    82    83    37.50000  110.70000
   81    82    84    37.50000  110.70000
   81    82    85    37.50000  110.70000
   81    86    87    83.00000  116.90000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    42    43    37.50000  110.70000
   39    42    44    37.50000  110.70000
   39    42    45    37.50000  110.70000
   42    39    40    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
   82    81    39    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
   86    81    39    50.00000  109.50000
   86    81    82    50.00000  109.50000
   86    87    88    83.00000  123.40000
   86    87    89    81.00000  111.40000
   87    89    90    35.00000  109.50000
   87    89    91    35.00000  109.50000
   87    89    92    35.00000  109.50000
   89    87    88    80.00000  120.40000
   91    89    90    33.00000  107.80000
   92    89    90    33.00000  107.80000
   92    89    91    33.00000  107.80000
   49    41    48   115.00000  116.36000
   46    38    41    70.00000  123.01800
   46    51    52    35.00000  120.00000
   46    51    53    35.00000  120.00000
   51    46    47    35.00000  120.00000
   53    51    52    35.00000  117.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    46   0.42700  1.0 1.0
   29    33    38    46  -0.70350 -1.0 2.0
   29    33    38    46  -0.43150  1.0 3.0
   29    33    39    81   0.44750  1.0 1.0
   29    33    39    81  -0.17800 -1.0 2.0
   29    33    39    81   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    42   0.44750  1.0 1.0
   29    33    39    42  -0.17800 -1.0 2.0
   29    33    39    42   0.20200  1.0 3.0
   33    38    41    48   7.00000 -1.0 2.0
   33    38    41    49   7.00000 -1.0 2.0
   33    38    46    47   0.00000  1.0 1.0
   33    38    46    51  -0.18600  1.0 3.0
   33    39    42    43   0.15000  1.0 3.0
   33    39    42    44   0.15000  1.0 3.0
   33    39    42    45   0.15000  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    46   0.00000  1.0 1.0
   34    33    39    81   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    42   0.15000  1.0 3.0
   38    33    39    81   0.34400  1.0 1.0
   38    33    39    81   0.09450 -1.0 2.0
   38    33    39    81   0.11100  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    42   0.34400  1.0 1.0
   38    33    39    42   0.09450 -1.0 2.0
   38    33    39    42   0.11100  1.0 3.0
   38    41    48    54  -2.26850  1.0 1.0
   38    41    48    54   3.39050 -1.0 2.0
   38    41    49    50  -0.66100  1.0 1.0
   38    41    49    50   1.20850 -1.0 2.0
   38    41    49    50  -0.36000  1.0 3.0
   38    46    51    52   7.00000 -1.0 2.0
   38    46    51    53   7.00000 -1.0 2.0
   41    38    46    47  -0.18600  1.0 3.0
   41    38    46    51   0.28850  1.0 1.0
   41    38    46    51   2.61350 -1.0 2.0
   41    38    46    51   0.78400  1.0 3.0
   41    48    54    55   0.08050  1.0 3.0
   41    48    54    56  -0.48150  1.0 1.0
   41    48    54    56   0.09250 -1.0 2.0
   41    48    54    56  -0.12850  1.0 3.0
   41    48    54    58  -0.46850  1.0 1.0
   41    48    54    58   0.09300 -1.0 2.0
   41    48    54    58  -0.12850  1.0 3.0
   48    41    49    50   2.00000 -1.0 2.0
   48    54    56    57   0.30150 -1.0 2.0
   48    54    56    61   0.65300  1.0 1.0
   48    54    56    61  -0.03850 -1.0 2.0
   48    54    56    61   0.33900  1.0 3.0
   48    54    58    74   0.62750  1.0 1.0
   48    54    58    74  -0.30950 -1.0 2.0
   48    54    58    74   0.27300  1.0 3.0
   48    54    58    59   0.23400  1.0 3.0
   48    54    58    60   0.23400  1.0 3.0
   54    56    61    62  -0.33500  1.0 1.0
   54    56    61    62   1.06600 -1.0 2.0
   54    56    61    62  -0.14000  1.0 3.0
   54    56    61    64   0.25700  1.0 1.0
   54    56    61    64   0.66200 -1.0 2.0
   54    56    61    64   0.04450  1.0 3.0
   55    54    56    57   0.00000  1.0 1.0
   55    54    56    61   0.00000  1.0 1.0
   55    54    58    74   0.15000  1.0 3.0
   55    54    58    59   0.15000  1.0 3.0
   55    54    58    60   0.15000  1.0 3.0
   56    54    58    74  -0.95700  1.0 1.0
   56    54    58    74  -0.18200 -1.0 2.0
   56    54    58    74   0.29450  1.0 3.0
   56    54    58    59  -0.11250  1.0 3.0
   56    54    58    60  -0.11250  1.0 3.0
   56    61    62    63   7.00000 -1.0 2.0
   56    61    62    67   7.00000 -1.0 2.0
   56    61    64    65   0.15000  1.0 3.0
   56    61    64    66   0.15000  1.0 3.0
   56    61    64    70   0.09700  1.0 1.0
   56    61    64    70   0.15600 -1.0 2.0
   56    61    64    70  -0.50800  1.0 3.0
   57    56    61    62   1.00000 -1.0 2.0
   57    56    61    64  -0.64400  1.0 1.0
   57    56    61    64   0.26850 -1.0 2.0
   61    62    67    68   0.00000  1.0 1.0
   61    62    67    69   0.00000  1.0 1.0
   61    62    67    71   0.90200  1.0 1.0
   61    62    67    71   0.57900 -1.0 2.0
   61    62    67    71  -0.62100  1.0 3.0
   61    64    70    72  -0.82050  1.0 1.0
   61    64    70    72   0.00600 -1.0 2.0
   61    64    70    72   0.04400  1.0 3.0
   62    61    64    65   0.00000  1.0 1.0
   62    61    64    66   0.00000  1.0 1.0
   62    61    64    70   0.39000  1.0 1.0
   62    61    64    70  -0.05800 -1.0 2.0
   62    61    64    70  -0.55150  1.0 3.0
   62    67    71    74  -0.60800  1.0 1.0
   62    67    71    74   1.10050 -1.0 2.0
   62    67    71    74   0.47000  1.0 3.0
   62    67    71    77  -0.60800  1.0 1.0
   62    67    71    77   1.10050 -1.0 2.0
   62    67    71    77   0.47000  1.0 3.0
   63    62    67    68   0.33100  1.0 3.0
   63    62    67    69   0.33100  1.0 3.0
   63    62    67    71   0.00000  1.0 1.0
   67    71    74    75   0.28000  1.0 3.0
   67    71    74    76   0.28000  1.0 3.0
   67    71    74    58   0.23450  1.0 1.0
   67    71    74    58   0.02050 -1.0 2.0
   67    71    74    58   0.25250  1.0 3.0
   67    71    77    78   0.28000  1.0 3.0
   67    71    77    79   0.28000  1.0 3.0
   67    71    77    80   0.28000  1.0 3.0
   68    67    71    74   0.28000  1.0 3.0
   68    67    71    77   0.28000  1.0 3.0
   69    67    71    74   0.28000  1.0 3.0
   69    67    71    77   0.28000  1.0 3.0
   71    74    58    54   1.53400  1.0 1.0
   71    74    58    54  -0.09950 -1.0 2.0
   71    74    58    54   0.05700  1.0 3.0
   71    74    58    59   0.15000  1.0 3.0
   71    74    58    60   0.15000  1.0 3.0
   74    71    77    78   0.28000  1.0 3.0
   74    71    77    79   0.28000  1.0 3.0
   74    71    77    80   0.28000  1.0 3.0
   75    74    58    54   0.15000  1.0 3.0
   75    74    58    59   0.15000  1.0 3.0
   75    74    58    60   0.15000  1.0 3.0
   76    74    58    54   0.15000  1.0 3.0
   76    74    58    59   0.15000  1.0 3.0
   76    74    58    60   0.15000  1.0 3.0
   58    54    56    57   0.30150 -1.0 2.0
   58    54    56    61   0.65300  1.0 1.0
   58    54    56    61  -0.03850 -1.0 2.0
   58    54    56    61   0.33900  1.0 3.0
   77    71    74    75   0.28000  1.0 3.0
   77    71    74    76   0.28000  1.0 3.0
   77    71    74    58   0.23450  1.0 1.0
   77    71    74    58   0.02050 -1.0 2.0
   77    71    74    58   0.25250  1.0 3.0
   64    61    62    63   7.00000 -1.0 2.0
   64    61    62    67   7.00000 -1.0 2.0
   64    70    72    73   3.00000 -1.0 2.0
   64    70    72    81   1.63150  1.0 1.0
   64    70    72    81   2.92000 -1.0 2.0
   65    64    70    72   0.08050  1.0 3.0
   66    64    70    72   0.08050  1.0 3.0
   70    72    81    39   0.36750  1.0 3.0
   70    72    81    82   0.36750  1.0 3.0
   70    72    81    86   0.40000  1.0 3.0
   72    81    39    33  -0.95700  1.0 1.0
   72    81    39    33  -0.18200 -1.0 2.0
   72    81    39    33   0.29450  1.0 3.0
   72    81    39    40  -0.11250  1.0 3.0
   72    81    39    42  -0.95700  1.0 1.0
   72    81    39    42  -0.18200 -1.0 2.0
   72    81    39    42   0.29450  1.0 3.0
   72    81    82    83  -0.11250  1.0 3.0
   72    81    82    84  -0.11250  1.0 3.0
   72    81    82    85  -0.11250  1.0 3.0
   72    81    86    87  -1.80650  1.0 1.0
   72    81    86    87   0.63900 -1.0 2.0
   72    81    86    87   0.03650  1.0 3.0
   73    72    81    39   0.30150 -1.0 2.0
   73    72    81    82   0.30150 -1.0 2.0
   73    72    81    86   0.30150 -1.0 2.0
   81    39    42    43   0.15000  1.0 3.0
   81    39    42    44   0.15000  1.0 3.0
   81    39    42    45   0.15000  1.0 3.0
   81    86    87    88   3.00000 -1.0 2.0
   81    86    87    89   1.63150  1.0 1.0
   81    86    87    89   2.92000 -1.0 2.0
   39    33    38    41   0.09850  1.0 1.0
   39    33    38    41   0.15250 -1.0 2.0
   39    33    38    41  -0.50650  1.0 3.0
   39    33    38    46   0.98200  1.0 1.0
   39    33    38    46  -0.11900 -1.0 2.0
   39    33    38    46   0.24250  1.0 3.0
   39    81    82    83   0.15000  1.0 3.0
   39    81    82    84   0.15000  1.0 3.0
   39    81    82    85   0.15000  1.0 3.0
   39    81    86    87  -0.25900  1.0 1.0
   39    81    86    87  -0.47000 -1.0 2.0
   39    81    86    87   0.11750  1.0 3.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    44   0.15000  1.0 3.0
   40    39    42    45   0.15000  1.0 3.0
   82    81    39    33   0.56750  1.0 1.0
   82    81    39    33  -0.07550 -1.0 2.0
   82    81    39    33   0.20000  1.0 3.0
   82    81    39    40   0.15000  1.0 3.0
   82    81    39    42   0.56750  1.0 1.0
   82    81    39    42  -0.07550 -1.0 2.0
   82    81    39    42   0.20000  1.0 3.0
   82    81    86    87  -0.25900  1.0 1.0
   82    81    86    87  -0.47000 -1.0 2.0
   82    81    86    87   0.11750  1.0 3.0
   86    81    39    33   0.62750  1.0 1.0
   86    81    39    33  -0.30950 -1.0 2.0
   86    81    39    33   0.27300  1.0 3.0
   86    81    39    40   0.23400  1.0 3.0
   86    81    39    42   0.62750  1.0 1.0
   86    81    39    42  -0.30950 -1.0 2.0
   86    81    39    42   0.27300  1.0 3.0
   86    81    82    83   0.23400  1.0 3.0
   86    81    82    84   0.23400  1.0 3.0
   86    81    82    85   0.23400  1.0 3.0
   86    87    89    90   0.00000  1.0 1.0
   86    87    89    91   0.00000  1.0 1.0
   86    87    89    92   0.00000  1.0 1.0
   88    87    89    90   0.00000  1.0 1.0
   88    87    89    91   0.00000  1.0 1.0
   88    87    89    92   0.00000  1.0 1.0
   49    41    48    54   2.00000 -1.0 2.0
   46    38    41    48   7.00000 -1.0 2.0
   46    38    41    49   7.00000 -1.0 2.0
   47    46    51    52   7.00000 -1.0 2.0
   47    46    51    53   7.00000 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    46    38    41   1.10000 -1.0 2.0
   48    49    41    38   1.10000 -1.0 2.0
   54    61    56    57  10.50000 -1.0 2.0
   56    64    61    62   1.10000 -1.0 2.0
   67    63    62    61   1.10000 -1.0 2.0
   70    81    72    73  10.50000 -1.0 2.0
   86    89    87    88  10.50000 -1.0 2.0
   38    47    46    51  15.00000 -1.0 2.0
   52    53    51    46  15.00000 -1.0 2.0
END
