* LIGAND DATABASE FILE (OPLS2005)
*
001      86    89    160    249     465
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02075    89.65713   -69.74725
    3     1 S   H    _H1_     3     1.02083    90.96735    38.90889
    4     1 S   H    _H2_     4     1.02077    32.88240   163.37956
    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     1.08639   110.48971    58.89540
   26    24 S   HC   HB22    34     1.08640   109.89279   178.97703
   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   S    _S2_    36     2.05073   101.84148   159.97612
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   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   _C5_    37     1.83558   101.03019  -119.97518
   38    37 S   C    _C6_    38     1.53597   107.92166   -60.00316
   39    38 S   O    _O33    39     1.23247   121.84699    71.86401
   40    37 S   N    _N6_    72     1.48781   111.63119   177.09236
   41    37 S   CT   _C4_    83     1.54452   106.51334    54.17438
   42    41 S   HC   _H5_    84     1.08217   108.95273    64.95282
   43    41 S   HC   _H6_    85     1.08254   108.95524   -55.08372
   44    41 S   HC   _H7_    86     1.08398   108.94814  -175.01123
   45    38 S   N    _N4_    40     1.38250   114.62445  -106.43325
   46    40 S   CT   _C21    73     1.46412   118.68867   -85.94250
   47    46 S   HC   _H18    74     1.09261   110.11065  -101.75472
   48    46 S   HC   _H19    75     1.09298   110.21961   138.21996
   49    46 S   HC   _H20    76     1.09356   110.21104    18.29607
   50    45 S   CP1  _C7_    41     1.46677   123.17461  -168.65012
   51    50 S   HC   _H3_    42     1.09744   109.51620   -46.99097
   52    50 S   CT   _C8_    43     1.55384   104.77484  -168.14296
   53    50 S   NE   _N5_    52     1.47254   113.05261    76.93074
   54    52 S   CA   _C9_    44     1.49468   101.85604  -139.73613
   55    53 S   CT   _C15    53     1.44506   123.50636   -77.40893
   56    55 S   HC   _H9_    54     1.09296   110.09624    36.84579
   57    55 S   HC   _H10    55     1.09344   110.18899   -83.14294
   58    55 S   HC   _H11    56     1.09339   110.20272   156.92486
   59    52 S   CT   _C18    67     1.54504   104.45892   -18.65462
   60    59 S   HC   _H4_    68     1.09656   112.39007   154.92072
   61    52 S   OH   _O38    81     1.41646   110.63709   102.72532
   62    61 S   HO   _H23    82     0.97264   107.04271    52.10548
   63    54 S   CA   _C10    45     1.38695   128.67469  -168.84123
   64    63 S   HA   _H8_    46     1.08551   120.30715     0.81205
   65    45 S   CT   _C19    69     1.46097   122.70893    27.15410
   66    59 S   OH   _O37    79     1.42970   109.96831   -85.20313
   67    66 S   HO   _H22    80     0.96871   106.27971  -179.96574
   68    63 S   CA   _C11    47     1.39309   118.17296  -178.90621
   69    68 S   Cl   Cl1_    48     1.72561   118.76202  -179.92338
   70    65 S   C    _C20    70     1.52016   110.22609   -49.56451
   71    70 S   O    _O36    71     1.23337   120.40990  -158.14281
   72    65 S   SH   _S1_    77     1.83724   112.64989    71.08261
   73    72 S   HS   _H21    78     1.33831    95.14774   178.09033
   74    68 S   CA   _C12    49     1.40164   120.38062     0.22728
   75    74 S   CA   _C13    50     1.39946   120.73036     0.07913
   76    74 S   OS   _O35    62     1.36665   120.17235   179.87489
   77    54 S   CA   _C14    51     1.40109   109.13559    12.41251
   78    75 S   OS   _O34    57     1.36152   118.62135   179.52687
   79    76 S   CT   _C17    63     1.42381   116.88163    90.15671
   80    79 S   HC   _H15    64     1.09252   109.50077   180.00000
   81    79 S   HC   _H16    65     1.09360   109.47532    59.25228
   82    79 S   HC   _H17    66     1.09235   109.00568   -60.33743
   83    78 S   CT   _C16    58     1.42644   117.08464   -89.84619
   84    83 S   HC   _H12    59     1.09273   109.55536  -179.97202
   85    83 S   HC   _H13    60     1.09254   109.58034    59.18485
   86    83 S   HC   _H14    61     1.09294   108.97943   -60.44937
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   5   5   4   3
  11   2   1   1  16  16   5  14   6   2   1   1  16   6   3   2
   1  19   8  17  13  15   5   3   2   1  12   6   5   1   7   4
   6   3   1   7   3   3   1   1   1   9   8   6   2   4   3   2
   1   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    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    41  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    45    70    40    46    41    42    43    44  
   35    36  
   36  
    0  
   38    39    45    50    65    70    71    40    46    47    48    49    41    42    43    44  
   39    45    50    51    52    53    59    65    70    40    46    72    41    42    43    44  
   45    50    65    40    41  
   46    47    48    49    72    41    42    43    44    45    59    65    70    71  
   42    43    44    45    46    70  
   43    44  
   44  
    0  
   50    51    52    54    77    53    55    59    60    65    70    71    72    73    66    61  
   47    48    49    65    70    71  
   48    49    70  
   49    70  
   70  
   51    52    54    63    75    77    53    55    56    57    58    59    60    65    70    72    66    61    62  
   52    54    77    53    55    59    65    61  
   54    63    64    68    75    77    53    55    59    60    65    70    72    66    67    61    62  
   55    56    57    58    78    59    65    61    54    63    74    75    77  
   63    64    68    69    74    75    77    55    78    59    60    65    66    61    62  
   56    57    58    75    77  
   57    58    77  
   58    77  
   77  
   60    65    70    71    72    73    66    67    61    62    63    77  
   65    70    72    66    67    61  
   62    63    65    66    77  
    0  
   64    68    69    74    75    77    76  
   68    69    74    77  
   70    71    72    73    66    67  
   67    70    72  
    0  
   69    74    75    77    78    76    79  
   74    75    76  
   71    72    73  
   72  
   73  
    0  
   75    77    78    83    76    79    80    81    82  
   77    78    83    84    85    86    76    79  
   79    80    81    82    77    78  
   78    83  
   83    84    85    86  
   80    81    82  
   81    82  
   82  
    0  
   84    85    86  
   85    86  
   86  
    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   0.097500   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  -0.217500   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   3.6000   0.3550  -0.217500   2.0300   1.8000   0.025682759  -1.666211680
   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   0.340000   1.9750   1.7500   0.005000000  -0.741685710
   38   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   40   3.2500   0.1700  -0.192500   1.8100   1.6000   0.054801302  -1.445846770
   41   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.2500   0.1700  -0.140000   1.8100   1.6000   0.054801302  -1.445846770
   46   3.5000   0.0660  -0.110000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5000   0.0660   0.132500   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   52   3.5000   0.0660   0.380000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.3000   0.1700  -0.542500   1.9050   1.6860   0.051222218  -2.220205820
   54   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   55   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   62   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   63   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   64   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   65   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   66   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   69   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   70   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   71   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   72   3.6000   0.4250  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   73   0.5000   0.0300   0.155000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   75   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   76   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5500   0.0700   0.210000   2.5000   1.7750   0.001000000  -0.843144165
   78   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   79   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.030000   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   166.000  2.038
   33    37   222.000  1.810
   37    38   317.000  1.522
   37    40   337.000  1.449
   37    41   268.000  1.529
   38    39   570.000  1.229
   38    45   490.000  1.335
   45    50   337.000  1.449
   45    65   337.000  1.449
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    53   382.000  1.448
   52    54   317.000  1.510
   52    59   268.000  1.529
   52    61   320.000  1.410
   54    63   469.000  1.400
   54    77   469.000  1.400
   63    64   367.000  1.080
   63    68   469.000  1.400
   68    69   300.000  1.725
   68    74   469.000  1.400
   74    75   469.000  1.400
   74    76   450.000  1.364
   75    77   469.000  1.400
   75    78   450.000  1.364
   77    53   481.000  1.340
   53    55   382.000  1.448
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   78    83   320.000  1.410
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   76    79   320.000  1.410
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   59    60   340.000  1.090
   59    65   268.000  1.529
   59    66   320.000  1.410
   65    70   317.000  1.522
   65    72   222.000  1.810
   70    71   570.000  1.229
   70    40   490.000  1.335
   40    46   337.000  1.449
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   340.000  1.090
   72    73   274.000  1.336
   66    67   553.000  0.945
   61    62   553.000  0.945
   41    42   340.000  1.090
   41    43   340.000  1.090
   41    44   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    68.00000  103.70000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    68.00000  103.70000
   33    37    38    70.00000  112.33000
   33    37    40    80.00000  108.62000
   33    37    41    75.00000  111.63000
   37    38    39    80.00000  120.40000
   37    38    45    70.00000  116.60000
   37    40    70    50.00000  121.90000
   37    40    46    50.00000  118.00000
   37    41    42    37.50000  110.70000
   37    41    43    37.50000  110.70000
   37    41    44    37.50000  110.70000
   38    45    50    50.00000  121.90000
   38    45    65    50.00000  121.90000
   45    38    39    80.00000  122.90000
   45    50    51    35.00000  109.50000
   45    50    52    80.00000  109.70000
   45    50    53    90.00000  107.82800
   45    65    59    70.00000  110.72300
   45    65    70    75.00000  110.24000
   45    65    72    80.00000  108.62000
   50    52    54    70.00000  112.17500
   50    52    59    58.35000  112.70000
   50    52    61    50.00000  109.50000
   50    53    77    50.00000  120.00000
   50    53    55    50.00000  115.00000
   52    50    51    37.50000  110.70000
   52    54    63    70.00000  120.00000
   52    54    77    70.00000  120.00000
   52    59    60    37.50000  110.70000
   52    59    65    58.35000  112.70000
   52    59    66    50.00000  109.50000
   52    61    62    55.00000  108.50000
   54    63    64    35.00000  120.00000
   54    63    68    63.00000  120.00000
   54    77    75    63.00000  120.00000
   54    77    53    70.00000  120.10000
   63    68    69    75.00000  120.00000
   63    68    74    63.00000  120.00000
   68    63    64    35.00000  120.00000
   68    74    75    63.00000  120.00000
   68    74    76    70.00000  120.00000
   74    68    69    75.00000  120.00000
   74    75    77    63.00000  120.00000
   74    75    78    70.00000  120.00000
   74    76    79    75.00000  111.00000
   75    77    53    70.00000  120.10000
   75    78    83    75.00000  111.00000
   77    54    63    63.00000  120.00000
   77    53    55    50.00000  120.00000
   53    50    51    35.00000  109.50000
   53    50    52    80.00000  111.61500
   53    55    56    35.00000  109.50000
   53    55    57    35.00000  109.50000
   53    55    58    35.00000  109.50000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   78    75    77    70.00000  120.00000
   78    83    84    35.00000  109.50000
   78    83    85    35.00000  109.50000
   78    83    86    35.00000  109.50000
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   76    74    75    70.00000  120.00000
   76    79    80    35.00000  109.50000
   76    79    81    35.00000  109.50000
   76    79    82    35.00000  109.50000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   59    52    54    70.00000  112.17500
   59    65    70    63.00000  111.10000
   59    65    72    50.00000  108.60000
   59    66    67    55.00000  108.50000
   65    45    50    50.00000  118.00000
   65    59    60    37.50000  110.70000
   65    70    71    80.00000  120.40000
   65    70    40    70.00000  116.60000
   65    72    73    44.00000   96.00000
   70    40    46    50.00000  121.90000
   40    37    38    75.00000  110.24000
   40    70    71    80.00000  122.90000
   40    46    47    35.00000  109.50000
   40    46    48    35.00000  109.50000
   40    46    49    35.00000  109.50000
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    33.00000  107.80000
   72    65    70    70.00000  113.82000
   66    59    60    35.00000  109.50000
   66    59    65    50.00000  109.50000
   61    52    54    90.00000  112.51600
   61    52    59    50.00000  109.50000
   41    37    38    63.00000  111.10000
   41    37    40    70.00000  110.72300
   43    41    42    33.00000  107.80000
   44    41    42    33.00000  107.80000
   44    41    43    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.97050  1.0 1.0
   20    24    29    33  -0.41800 -1.0 2.0
   20    24    29    33   0.46750  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
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37  -3.49700 -1.0 2.0
   24    29    33    37   0.74750  1.0 3.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   0.09450  1.0 1.0
   29    33    37    38  -0.17100 -1.0 2.0
   29    33    37    38   0.39050  1.0 3.0
   29    33    37    40   0.00000  1.0 1.0
   29    33    37    41   0.09450  1.0 1.0
   29    33    37    41  -0.17100 -1.0 2.0
   29    33    37    41   0.39100  1.0 3.0
   33    37    38    39   0.30150 -1.0 2.0
   33    37    38    45   0.00000  1.0 1.0
   33    37    40    70  -0.42300  1.0 1.0
   33    37    40    70  -0.07000 -1.0 2.0
   33    37    40    70   0.04150  1.0 3.0
   33    37    40    46   0.17850 -1.0 2.0
   33    37    41    42   0.15000  1.0 3.0
   33    37    41    43   0.15000  1.0 3.0
   33    37    41    44   0.15000  1.0 3.0
   37    38    45    50   1.15000  1.0 1.0
   37    38    45    50   3.04450 -1.0 2.0
   37    38    45    65   1.49850  1.0 1.0
   37    38    45    65   1.53950 -1.0 2.0
   37    40    46    47   0.00000  1.0 1.0
   37    40    46    48   0.00000  1.0 1.0
   37    40    46    49   0.00000  1.0 1.0
   38    37    40    70  -0.42300  1.0 1.0
   38    37    40    70  -0.07000 -1.0 2.0
   38    37    40    70   0.04150  1.0 3.0
   38    37    40    46   0.17850 -1.0 2.0
   38    37    41    42  -0.11250  1.0 3.0
   38    37    41    43  -0.11250  1.0 3.0
   38    37    41    44  -0.11250  1.0 3.0
   38    45    50    51   0.00000  1.0 1.0
   38    45    50    52   0.25950  1.0 1.0
   38    45    50    52   0.43850 -1.0 2.0
   38    45    50    52   2.61650  1.0 3.0
   38    45    50    53  -0.50000 -1.0 2.0
   38    45    65    59  -0.43950  1.0 1.0
   38    45    65    59  -0.08100 -1.0 2.0
   38    45    65    59   0.03350  1.0 3.0
   38    45   -65    70  -0.42300  1.0 1.0
   38    45   -65    70  -0.07000 -1.0 2.0
   38    45   -65    70   0.04150  1.0 3.0
   38    45    65    72  -0.42300  1.0 1.0
   38    45    65    72  -0.07000 -1.0 2.0
   38    45    65    72   0.04150  1.0 3.0
   39    38    45    50   3.04450 -1.0 2.0
   39    38    45    65   3.04450 -1.0 2.0
   45    50    52    54   0.08550  1.0 1.0
   45    50    52    54   1.07500 -1.0 2.0
   45    50    52    54  -0.10950  1.0 3.0
   45    50   -52    59   0.42250  1.0 1.0
   45    50   -52    59  -0.48100 -1.0 2.0
   45    50   -52    59   0.35650  1.0 3.0
   45    50    52    61   2.76900  1.0 1.0
   45    50    52    61  -0.24350 -1.0 2.0
   45    50    52    61  -0.78250  1.0 3.0
   45    50    53    77  -0.12500  1.0 1.0
   45    50    53    77  -0.12500 -1.0 2.0
   45    50    53    77   0.25000  1.0 3.0
   45    50    53    55   0.00000  1.0 1.0
   45    65    70    71   0.30150 -1.0 2.0
   45    65    70    40   0.00000  1.0 1.0
   45    65    72    73   0.00000  1.0 1.0
   50    45   -65    59  -0.05900 -1.0 2.0
   50    45    65    70   0.17850 -1.0 2.0
   50    45    65    72   0.17850 -1.0 2.0
   50    52    54    63   0.04150 -1.0 2.0
   50    52   -54    77   0.04150 -1.0 2.0
   50    52    59    60   0.15000  1.0 3.0
   50    52   -59    65   0.56750  1.0 1.0
   50    52   -59    65  -0.07550 -1.0 2.0
   50    52   -59    65   0.20000  1.0 3.0
   50    52    59    66   0.86500  1.0 1.0
   50    52    59    66  -0.17500 -1.0 2.0
   50    52    59    66   0.20800  1.0 3.0
   50    52    61    62  -0.11600  1.0 1.0
   50    52    61    62  -0.09450 -1.0 2.0
   50    52    61    62   0.21250  1.0 3.0
   50    53    55    56   0.00000  1.0 1.0
   50    53    55    57   0.00000  1.0 1.0
   50    53    55    58   0.00000  1.0 1.0
   51    50    52    54   0.43200  1.0 3.0
   51    50    52    59   0.15000  1.0 3.0
   51    50    52    61   0.23400  1.0 3.0
   51    50    53    77   0.00000  1.0 1.0
   51    50    53    55   0.00000  1.0 1.0
   52    50   -53    77  -0.12500  1.0 1.0
   52    50   -53    77  -0.12500 -1.0 2.0
   52    50   -53    77   0.25000  1.0 3.0
   52    50    53    55   0.00000  1.0 1.0
   52    54    63    64   3.62500 -1.0 2.0
   52    54    63    68   3.62500 -1.0 2.0
   52    54    77    75   3.62500 -1.0 2.0
   52    54   -77    53   3.62500 -1.0 2.0
   52    59   -65    45   0.43900  1.0 1.0
   52    59   -65    45   0.49100 -1.0 2.0
   52    59   -65    45   0.28400  1.0 3.0
   52    59    65    70  -0.95700  1.0 1.0
   52    59    65    70  -0.18200 -1.0 2.0
   52    59    65    70   0.29450  1.0 3.0
   52    59    65    72   0.43650  1.0 1.0
   52    59    66    67  -0.11600  1.0 1.0
   52    59    66    67  -0.09450 -1.0 2.0
   52    59    66    67   0.21250  1.0 3.0
   54    52    59    60   0.43200  1.0 3.0
   54    52    59    65  -0.03700  1.0 1.0
   54    52    59    65   0.37200 -1.0 2.0
   54    52    59    65  -0.47300  1.0 3.0
   54    52    59    66   1.13150  1.0 1.0
   54    52    59    66  -1.01400 -1.0 2.0
   54    52    61    62   0.31900  1.0 1.0
   54    52    61    62  -0.11800 -1.0 2.0
   54    52    61    62   0.38750  1.0 3.0
   54    63    68    69   3.62500 -1.0 2.0
   54    63    68    74   3.62500 -1.0 2.0
   54    77   -53    50  -1.00000  1.0 1.0
   54    77   -53    50   1.25000 -1.0 2.0
   54    77    53    55  -1.00000  1.0 1.0
   54    77    53    55   1.25000 -1.0 2.0
   63    54    77    75   3.62500 -1.0 2.0
   63    54    77    53   3.62500 -1.0 2.0
   63    68   -74    75   3.62500 -1.0 2.0
   63    68    74    76   3.62500 -1.0 2.0
   64    63    68    69   3.62500 -1.0 2.0
   64    63    68    74   3.62500 -1.0 2.0
   68    74    75    77   3.62500 -1.0 2.0
   68    74    75    78   3.62500 -1.0 2.0
   68    74    76    79   1.63200 -1.0 2.0
   69    68    74    75   3.62500 -1.0 2.0
   69    68    74    76   3.62500 -1.0 2.0
   74    75   -77    54   3.62500 -1.0 2.0
   74    75    77    53   3.62500 -1.0 2.0
   74    75    78    83   1.63200 -1.0 2.0
   74    76    79    80   0.08050  1.0 3.0
   74    76    79    81   0.08050  1.0 3.0
   74    76    79    82   0.08050  1.0 3.0
   75    74    76    79   1.63200 -1.0 2.0
   75    77    53    50  -1.00000  1.0 1.0
   75    77    53    50   1.25000 -1.0 2.0
   75    77    53    55  -1.00000  1.0 1.0
   75    77    53    55   1.25000 -1.0 2.0
   75    78    83    84   0.08050  1.0 3.0
   75    78    83    85   0.08050  1.0 3.0
   75    78    83    86   0.08050  1.0 3.0
   77    54    63    64   3.62500 -1.0 2.0
   77    54   -63    68   3.62500 -1.0 2.0
   77    75    78    83   1.63200 -1.0 2.0
   77    53    55    56   0.00000  1.0 1.0
   77    53    55    57   0.00000  1.0 1.0
   77    53    55    58   0.00000  1.0 1.0
   53    50   -52    54   0.08550  1.0 1.0
   53    50   -52    54   1.07500 -1.0 2.0
   53    50   -52    54  -0.10950  1.0 3.0
   53    50    52    59   1.26750  1.0 1.0
   53    50    52    59  -0.00950 -1.0 2.0
   53    50    52    59   0.30600  1.0 3.0
   53    50    52    61   4.07950  1.0 1.0
   53    50    52    61  -0.26450 -1.0 2.0
   53    50    52    61  -0.12150  1.0 3.0
   78    75    77    54   3.62500 -1.0 2.0
   78    75    77    53   3.62500 -1.0 2.0
   76    74    75    77   3.62500 -1.0 2.0
   76    74    75    78   3.62500 -1.0 2.0
   59    52    54    63   0.04150 -1.0 2.0
   59    52    54    77   0.04150 -1.0 2.0
   59    52    61    62  -0.11600  1.0 1.0
   59    52    61    62  -0.09450 -1.0 2.0
   59    52    61    62   0.21250  1.0 3.0
   59    65    70    71   0.30150 -1.0 2.0
   59    65    70    40   1.39750  1.0 1.0
   59    65    70    40  -0.07950 -1.0 2.0
   59    65    70    40  -0.18750  1.0 3.0
   59    65    72    73  -0.37950  1.0 1.0
   59    65    72    73  -0.15600 -1.0 2.0
   59    65    72    73   0.18750  1.0 3.0
   60    59    65    45   0.15000  1.0 3.0
   60    59    65    70  -0.11250  1.0 3.0
   60    59    65    72   0.15000  1.0 3.0
   60    59    66    67   0.19450  1.0 3.0
   65    45    50    51   0.00000  1.0 1.0
   65    45   -50    52  -0.05900 -1.0 2.0
   65    45    50    53   0.17850 -1.0 2.0
   65    59    66    67  -0.11600  1.0 1.0
   65    59    66    67  -0.09450 -1.0 2.0
   65    59    66    67   0.21250  1.0 3.0
   65    70   -40    37   1.49850  1.0 1.0
   65    70   -40    37   1.53950 -1.0 2.0
   65    70    40    46   1.49850  1.0 1.0
   65    70    40    46   1.53950 -1.0 2.0
   70    65    72    73   0.00000  1.0 1.0
   70    40    46    47   0.00000  1.0 1.0
   70    40    46    48   0.00000  1.0 1.0
   70    40    46    49   0.00000  1.0 1.0
   71    70    40    37   3.04450 -1.0 2.0
   71    70    40    46   3.04450 -1.0 2.0
   40    37    38    39   0.30150 -1.0 2.0
   40    37   -38    45   0.00000  1.0 1.0
   40    37    41    42   0.15000  1.0 3.0
   40    37    41    43   0.15000  1.0 3.0
   40    37    41    44   0.15000  1.0 3.0
   72    65    70    71   0.30150 -1.0 2.0
   72    65    70    40   0.00000  1.0 1.0
   66    59    65    45   2.76900  1.0 1.0
   66    59    65    45  -0.24350 -1.0 2.0
   66    59    65    45  -0.78250  1.0 3.0
   66    59    65    70  -0.09450  1.0 1.0
   66    59    65    70  -1.12950 -1.0 2.0
   66    59    65    70   0.54000  1.0 3.0
   66    59    65    72   0.56750  1.0 1.0
   66    59    65    72  -0.07550 -1.0 2.0
   66    59    65    72   0.20000  1.0 3.0
   61    52    54    63   0.14300 -1.0 2.0
   61    52    54    63   0.00300  1.0 3.0
   61    52    54    77   0.14300 -1.0 2.0
   61    52    54    77   0.00300  1.0 3.0
   61    52    59    60   0.23400  1.0 3.0
   61    52    59    65   0.86500  1.0 1.0
   61    52    59    65  -0.17500 -1.0 2.0
   61    52    59    65   0.20800  1.0 3.0
   61    52    59    66   3.75450  1.0 1.0
   41    37    38    39   0.30150 -1.0 2.0
   41    37    38    45   1.39750  1.0 1.0
   41    37    38    45  -0.07950 -1.0 2.0
   41    37    38    45  -0.18750  1.0 3.0
   41    37    40    70  -0.43950  1.0 1.0
   41    37    40    70  -0.08100 -1.0 2.0
   41    37    40    70   0.03350  1.0 3.0
   41    37    40    46  -0.05900 -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
   35    30    34    36  10.50000 -1.0 2.0
   37    45    38    39  10.50000 -1.0 2.0
   65    38    45    50   1.00000 -1.0 2.0
   63    77    54    52   4.00000 -1.0 2.0
   68    64    63    54   1.10000 -1.0 2.0
   74    69    68    63   4.00000 -1.0 2.0
   75    76    74    68   4.00000 -1.0 2.0
   77    78    75    74   4.00000 -1.0 2.0
   75    53    77    54   4.00000 -1.0 2.0
   55    77    53    50   1.00000 -1.0 2.0
   65    40    70    71  10.50000 -1.0 2.0
   46    70    40    37   1.00000 -1.0 2.0
END
