* LIGAND DATABASE FILE (OPLS2005)
*
001      90    92    167    246     481
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.01999    83.71833    49.96888
    3     1 S   H    _H1_     3     1.02115    34.29517  -172.93289
    4     1 S   H    _H2_     4     1.02077    96.02142   -58.25649
    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     1.04690   118.93088     8.54895
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08448   106.42696   -11.15906
   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     1.08733   110.25787    59.09629
   26    24 S   HC   HB22    34     1.08755   109.66015   178.71915
   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   _C8_    36     1.84304    98.13470  -158.21426
   34    33 S   HC   _H5_    37     1.09370   104.42349    39.37961
   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   CT   _C7_    38     1.52975   111.50948   -80.01294
   39    38 S   HC   _H4_    39     1.09634   109.20875   172.54712
   40    38 S   CO4  _C6_    40     1.51946   109.75045   -70.31970
   41    40 S   O    _O33    41     1.23003   122.29094   137.38512
   42    38 S   OH   _O46    89     1.41297   111.40060    54.39030
   43    42 S   HO   _H23    90     0.97352   107.25859   176.59291
   44    40 S   CT   _C5_    42     1.52381   116.09391   -46.24288
   45    44 S   HC   _H3_    43     1.09582   107.01295   159.38112
   46    44 S   OS   _O34    44     1.42147   112.49689    43.58547
   47    44 S   CT   _C4_    85     1.52231   111.05458   -82.57717
   48    47 S   HC   _H10    86     1.08990   110.07519    62.78184
   49    47 S   HC   _H11    87     1.09120   110.02768   -57.26632
   50    47 S   HC   _H12    88     1.09053   110.01721  -177.22540
   51    33 S   CT   _C9_    45     1.53723   110.38079   158.19934
   52    51 S   HC   _H6_    46     1.10727   108.76628  -176.48119
   53    51 S   OS   _O35    47     1.42595   111.16961   -60.15216
   54    53 S   P2   _P1_    48     1.63193   118.90842  -148.04687
   55    54 S   O2Z  _O37    49     1.51255   107.97615  -179.98022
   56    54 S   O2Z  _O36    50     1.51408   109.63203    46.66684
   57    54 S   OS   _O38    51     1.63364    99.26971   -67.14675
   58    57 S   P2   _P2_    52     1.63406   129.90303  -120.03870
   59    58 S   O2Z  _O40    53     1.51248   108.34833   -52.74649
   60    58 S   O2Z  _O39    54     1.51342   108.72989   174.30433
   61    58 S   OS   _O41    55     1.63597    99.17577    60.03083
   62    61 S   CT   _C10    56     1.41761   119.18776    67.10966
   63    62 S   HC   _H13    57     1.09397   108.82771   -89.39756
   64    62 S   HC   _H14    58     1.09392   108.78666    29.41142
   65    62 S   CT   _C11    59     1.52314   108.97097   150.00819
   66    65 S   HC   _H7_    60     1.09489   109.41441   -54.66702
   67    65 S   CT   _C12    61     1.52169   112.97545   179.51989
   68    67 S   HC   _H8_    62     1.09393   113.99387    34.51182
   69    67 S   CT   _C13    63     1.51166   102.93104   -88.95821
   70    69 S   HC   _H15    64     1.09736   109.58449    83.18083
   71    69 S   HC   _H16    65     1.09499   113.66823  -155.41840
   72    67 S   OH   _O45    83     1.42582   108.67462   155.09529
   73    72 S   HO   _H22    84     0.97056   106.51018   -68.30324
   74    69 S   CO   _C14    66     1.52312   102.10961   -34.93059
   75    74 S   HC   _H9_    67     1.09512   110.58432   -86.78094
   76    74 S   N*   _N4_    68     1.46685   108.90244   156.74517
   77    65 S   OS   _O42    82     1.44119   107.89163    62.33799
   78    76 S   CM   _C15    69     1.29186   126.42651   -90.80969
   79    78 S   HC   _H17    70     1.10192   117.50559     0.00000
   80    78 S   CM   _C16    71     1.48833   125.62919   179.95577
   81    80 S   C    _C17    72     1.48071   124.30205     0.15451
   82    81 S   O    _O43    73     1.21615   128.07600   179.88297
   83    80 S   CT   _C19    78     1.49268   118.18127  -179.96044
   84    83 S   HC   _H19    79     1.09040   109.81636   179.98022
   85    83 S   HC   _H20    80     1.09083   109.86958    60.43401
   86    83 S   HC   _H21    81     1.08964   109.89150   -59.80184
   87    81 S   NNB  _N5_    74     1.54522   114.73784    -0.16902
   88    87 S   H    _H18    75     1.01938   121.49861  -179.90513
   89    76 S   C    _C18    76     1.57316   117.51058    89.13348
   90    89 S   O    _O44    77     1.21941   119.44690     0.02798
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  13   8   2   1   1  12   6  11   5   3   1   9   6   8   4   2
   1   1   6   2   5   7   3   2   5   7   3   2   7  10   5   4
  12   6  10   7  10   6   5   3   1   9   4  10   2  11   4   9
   9   4   4   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    51    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    46    51    52    53    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    46    51    52    53    54    42    43  
   38    39    40    46    51    52    53    42  
   36    37  
   37  
    0  
   39    40    41    44    45    46    51    52    53    47    42    43  
   40    41    44    51    42    43  
   41    44    45    46    51    47    48    49    50    42    43  
   44    45    46    47    42  
   43    44    51  
    0  
   45    46    51    52    53    47    48    49    50  
   46    51    47    48    49    50  
   51    52    53    54    47    48    49    50  
   48    49    50    51  
   49    50  
   50  
    0  
   52    53    54    55    56    57  
   53    54  
   54    55    56    57    58  
   55    56    57    58    59    60    61  
   56    57    58  
   57    58  
   58    59    60    61    62  
   59    60    61    62    63    64    65  
   60    61    62  
   61    62  
   62    63    64    65    66    67    77  
   63    64    65    66    67    68    69    74    77    72  
   64    65    66    67    77  
   65    66    67    77  
   66    67    68    69    70    71    74    75    76    77    72    73  
   67    68    69    74    77    72  
   68    69    70    71    74    75    76    77    72    73  
   69    70    71    74    77    72    73  
   70    71    74    75    76    78    89    77    72    73  
   71    74    75    76    77    72  
   74    75    76    77    72  
   73    74    77  
    0  
   75    76    78    79    80    87    89    90    77  
   76    78    89    77  
   78    79    80    81    87    88    89    90    83    77  
   78    89  
   79    80    81    82    87    89    90    83    84    85    86  
   80    81    89    83  
   81    82    87    88    89    83    84    85    86  
   82    87    88    89    90    83    84    85    86  
   87    88    89    83  
   84    85    86    87  
   85    86  
   86  
    0  
   88    89    90  
   89    90  
   90  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   44   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.4200   0.0150   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   47   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.392500   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   53   2.8500   0.1400  -0.632500   1.7660   1.5600   0.020110767  -0.896042159
   54   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   55   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   56   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   57   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   58   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   59   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.1200   0.1700  -0.655000   1.7660   1.5600   0.021068034  -0.322181743
   73   0.0000   0.0000   0.390000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5000   0.0660   0.510000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0500   0.100000   1.3810   1.2100   0.008598240   0.268726247
   76   3.2500   0.1700  -0.600000   1.8100   1.6000   0.054801302  -1.445846770
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0800   0.080000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0800  -0.070000   2.0020   1.7750   0.023028004  -0.852763146
   81   3.7500   0.1050   0.450000   1.9250   1.7000   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.420000   1.5250   1.4250   0.001000000  -1.480495490
   83   3.5000   0.0800  -0.140000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   87   3.2500   0.1700  -0.510000   1.8100   1.6000   0.054801302  -1.445846770
   88   0.5000   0.0300   0.360000   1.5900   1.4000   0.030040813  -0.651083722
   89   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   90   2.9600   0.2100  -0.400000   1.5250   1.4250   0.001000000  -1.480495490
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    51   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   320.000  1.410
   40    41   570.000  1.229
   40    44   317.000  1.522
   44    45   340.000  1.090
   44    46   320.000  1.410
   44    47   268.000  1.529
   46    51   320.000  1.410
   51    52   340.000  1.090
   51    53   320.000  1.410
   53    54   230.000  1.697
   54    55   525.000  1.480
   54    56   525.000  1.480
   54    57   230.000  1.697
   57    58   230.000  1.697
   58    59   525.000  1.480
   58    60   525.000  1.480
   58    61   230.000  1.697
   61    62   320.000  1.410
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   268.000  1.529
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    77   320.000  1.410
   67    68   340.000  1.090
   67    69   268.000  1.529
   67    72   320.000  1.410
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    74   250.000  1.527
   74    75   340.000  1.090
   74    76   275.000  1.479
   74    77   320.000  1.380
   76    78   448.000  1.365
   76    89   418.000  1.388
   78    79   340.000  1.080
   78    80   549.000  1.340
   80    81   410.000  1.444
   80    83   317.000  1.510
   81    82   570.000  1.229
   81    87   418.000  1.388
   87    88   434.000  1.010
   87    89   418.000  1.388
   89    90   570.000  1.229
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   72    73   553.000  0.945
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   340.000  1.090
   42    43   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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    51    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    50.00000  109.50000
   33    51    46    50.00000  109.50000
   33    51    52    37.50000  110.70000
   33    51    53    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    80.00000  120.40000
   38    40    44    70.00000  116.00000
   38    42    43    55.00000  108.50000
   40    38    39    35.00000  109.50000
   40    44    45    35.00000  109.50000
   40    44    46    90.00000  108.74100
   40    44    47    63.00000  111.10000
   44    40    41    80.00000  120.40000
   44    46    51    60.00000  109.50000
   44    47    48    37.50000  110.70000
   44    47    49    37.50000  110.70000
   44    47    50    37.50000  110.70000
   46    44    45    35.00000  109.50000
   46    51    52    35.00000  109.50000
   46    51    53   110.00000  112.65000
   51    33    34    37.50000  110.70000
   51    33    38    58.35000  112.70000
   51    53    54   100.00000  120.50000
   53    51    52    35.00000  109.50000
   53    54    55   100.00000  108.23000
   53    54    56   100.00000  108.23000
   53    54    57    45.00000  102.60000
   54    57    58    50.00000  132.62000
   56    54    55   140.00000  119.90000
   57    54    55   100.00000  108.23000
   57    54    56   100.00000  108.23000
   57    58    59   100.00000  108.23000
   57    58    60   100.00000  108.23000
   57    58    61    45.00000  102.60000
   58    61    62   100.00000  120.50000
   60    58    59   140.00000  119.90000
   61    58    59   100.00000  108.23000
   61    58    60   100.00000  108.23000
   61    62    63    35.00000  109.50000
   61    62    64    35.00000  109.50000
   61    62    65    50.00000  109.50000
   62    65    66    37.50000  110.70000
   62    65    67    58.35000  112.70000
   62    65    77    50.00000  109.50000
   64    62    63    33.00000  107.80000
   65    62    63    37.50000  110.70000
   65    62    64    37.50000  110.70000
   65    67    68    37.50000  110.70000
   65    67    69    58.35000  112.70000
   65    67    72    50.00000  109.50000
   65    77    74    60.00000  109.50000
   67    65    66    37.50000  110.70000
   67    69    70    37.50000  110.70000
   67    69    71    37.50000  110.70000
   67    69    74    75.00000  109.43000
   67    72    73    55.00000  108.50000
   69    67    68    37.50000  110.70000
   69    74    75    45.00000  112.01100
   69    74    76    75.00000  107.44000
   69    74    77    90.00000  108.56700
   71    69    70    33.00000  107.80000
   74    69    70    45.00000  108.72000
   74    69    71    45.00000  108.72000
   74    76    78    70.00000  121.20000
   74    76    89    70.00000  117.60000
   76    74    75    55.00000  103.44000
   76    78    79    35.00000  119.10000
   76    78    80    70.00000  121.20000
   76    89    87    70.00000  118.60000
   76    89    90    80.00000  120.60000
   78    80    81    70.00000  118.70000
   78    80    83    70.00000  124.00000
   80    78    79    35.00000  120.00000
   80    81    82    80.00000  125.30000
   80    81    87    70.00000  114.10000
   80    83    84    35.00000  109.50000
   80    83    85    35.00000  109.50000
   80    83    86    35.00000  109.50000
   81    87    88    35.00000  116.80000
   81    87    89    70.00000  126.40000
   87    81    82    80.00000  120.60000
   87    89    90    80.00000  120.60000
   89    76    78    70.00000  121.60000
   89    87    88    35.00000  116.80000
   83    80    81    70.00000  119.70000
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   77    65    66    35.00000  109.50000
   77    65    67    50.00000  109.50000
   77    74    75    35.00000  109.50000
   77    74    76   105.00000  106.22000
   72    67    68    35.00000  109.50000
   72    67    69    50.00000  109.50000
   47    44    45    37.50000  110.70000
   47    44    46    50.00000  109.50000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    51   0.01700  1.0 1.0
   24    29    33    51  -0.23550 -1.0 2.0
   24    29    33    51   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    51    46   0.56750  1.0 1.0
   29    33    51    46  -0.07550 -1.0 2.0
   29    33    51    46   0.20000  1.0 3.0
   29    33    51    52   0.15000  1.0 3.0
   29    33    51    53   0.56750  1.0 1.0
   29    33    51    53  -0.07550 -1.0 2.0
   29    33    51    53   0.20000  1.0 3.0
   33    38    40    41   0.30150 -1.0 2.0
   33    38    40    44   0.60050  1.0 1.0
   33    38    40    44   0.05600 -1.0 2.0
   33    38    40    44   0.26150  1.0 3.0
   33    38    42    43  -0.11600  1.0 1.0
   33    38    42    43  -0.09450 -1.0 2.0
   33    38    42    43   0.21250  1.0 3.0
   33    51    53    54  -2.65550  1.0 1.0
   33    51    53    54  -0.22350 -1.0 2.0
   33    51    53    54   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40  -0.11250  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    51    46   0.23400  1.0 3.0
   34    33    51    52   0.15000  1.0 3.0
   34    33    51    53   0.23400  1.0 3.0
   38    33    51    46   0.62750  1.0 1.0
   38    33    51    46  -0.30950 -1.0 2.0
   38    33    51    46   0.27300  1.0 3.0
   38    33    51    52   0.15000  1.0 3.0
   38    33    51    53   0.62750  1.0 1.0
   38    33    51    53  -0.30950 -1.0 2.0
   38    33    51    53   0.27300  1.0 3.0
   38    40    44    45   0.00000  1.0 1.0
   38    40   -44    46   0.55300  1.0 1.0
   38    40   -44    46   1.25850 -1.0 2.0
   38    40   -44    46  -0.23600  1.0 3.0
   38    40    44    47   0.60050  1.0 1.0
   38    40    44    47   0.05600 -1.0 2.0
   38    40    44    47   0.26150  1.0 3.0
   39    38    40    41   0.00000  1.0 1.0
   39    38    40    44   0.00000  1.0 1.0
   39    38    42    43   0.19450  1.0 3.0
   40    38    42    43   0.91850  1.0 1.0
   40    38    42    43   0.57950  1.0 3.0
   40    44    46    51  -1.11000  1.0 1.0
   40    44    46    51   0.50250 -1.0 2.0
   40    44    46    51   0.47450  1.0 3.0
   40    44    47    48  -0.11250  1.0 3.0
   40    44    47    49  -0.11250  1.0 3.0
   40    44    47    50  -0.11250  1.0 3.0
   41    40    44    45   0.00000  1.0 1.0
   41    40    44    46   0.30150 -1.0 2.0
   41    40    44    47   0.30150 -1.0 2.0
   44    46   -51    33   0.06250  1.0 1.0
   44    46   -51    33  -0.01100 -1.0 2.0
   44    46   -51    33   0.28050  1.0 3.0
   44    46    51    52   0.37050  1.0 3.0
   44    46    51    53  -0.81800  1.0 1.0
   45    44    46    51   0.37050  1.0 3.0
   45    44    47    48   0.15000  1.0 3.0
   45    44    47    49   0.15000  1.0 3.0
   45    44    47    50   0.15000  1.0 3.0
   46    44    47    48   0.23400  1.0 3.0
   46    44    47    49   0.23400  1.0 3.0
   46    44    47    50   0.23400  1.0 3.0
   46    51    53    54   0.37500  1.0 3.0
   51    33    38    39   0.15000  1.0 3.0
   51    33   -38    40  -0.95700  1.0 1.0
   51    33   -38    40  -0.18200 -1.0 2.0
   51    33   -38    40   0.29450  1.0 3.0
   51    33    38    42   0.86500  1.0 1.0
   51    33    38    42  -0.17500 -1.0 2.0
   51    33    38    42   0.20800  1.0 3.0
   51    53    54    55   0.00000  1.0 1.0
   51    53    54    56   0.00000  1.0 1.0
   51    53    54    57   0.05050  1.0 1.0
   51    53    54    57  -1.30700 -1.0 2.0
   51    53    54    57   0.91550  1.0 3.0
   52    51    53    54   0.03000  1.0 3.0
   53    54    57    58   0.15000  1.0 3.0
   54    57    58    59   0.50000  1.0 3.0
   54    57    58    60   0.50000  1.0 3.0
   54    57    58    61   0.15000  1.0 3.0
   55    54    57    58   0.50000  1.0 3.0
   56    54    57    58   0.50000  1.0 3.0
   57    58    61    62   0.05050  1.0 1.0
   57    58    61    62  -1.30700 -1.0 2.0
   57    58    61    62   0.91550  1.0 3.0
   58    61    62    63   0.03000  1.0 3.0
   58    61    62    64   0.03000  1.0 3.0
   58    61    62    65  -2.65550  1.0 1.0
   58    61    62    65  -0.22350 -1.0 2.0
   58    61    62    65   0.24150  1.0 3.0
   59    58    61    62   0.00000  1.0 1.0
   60    58    61    62   0.00000  1.0 1.0
   61    62    65    66   0.23400  1.0 3.0
   61    62    65    67   0.62750  1.0 1.0
   61    62    65    67  -0.30950 -1.0 2.0
   61    62    65    67   0.27300  1.0 3.0
   61    62    65    77   1.11900  1.0 1.0
   61    62    65    77  -1.16350 -1.0 2.0
   61    62    65    77  -0.34150  1.0 3.0
   62    65    67    68   0.15000  1.0 3.0
   62    65    67    69   0.56750  1.0 1.0
   62    65    67    69  -0.07550 -1.0 2.0
   62    65    67    69   0.20000  1.0 3.0
   62    65    67    72   0.86500  1.0 1.0
   62    65    67    72  -0.17500 -1.0 2.0
   62    65    67    72   0.20800  1.0 3.0
   62    65    77    74   0.06250  1.0 1.0
   62    65    77    74  -0.01100 -1.0 2.0
   62    65    77    74   0.28050  1.0 3.0
   63    62    65    66   0.15000  1.0 3.0
   63    62    65    67   0.15000  1.0 3.0
   63    62    65    77   0.23400  1.0 3.0
   64    62    65    66   0.15000  1.0 3.0
   64    62    65    67   0.15000  1.0 3.0
   64    62    65    77   0.23400  1.0 3.0
   65    67    69    70   0.15000  1.0 3.0
   65    67    69    71   0.15000  1.0 3.0
   65    67   -69    74   3.97050  1.0 1.0
   65    67    72    73  -0.11600  1.0 1.0
   65    67    72    73  -0.09450 -1.0 2.0
   65    67    72    73   0.21250  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    69   0.15000  1.0 3.0
   66    65    67    72   0.23400  1.0 3.0
   66    65    77    74   0.37050  1.0 3.0
   67    65   -77    74   0.06250  1.0 1.0
   67    65   -77    74  -0.01100 -1.0 2.0
   67    65   -77    74   0.28050  1.0 3.0
   67    69    74    75   0.15000  1.0 3.0
   67    69    74    76  -0.27100  1.0 1.0
   67    69    74    76  -0.01700 -1.0 2.0
   67    69    74    76  -0.48600  1.0 3.0
   67    69   -74    77   0.62750  1.0 1.0
   67    69   -74    77  -0.30950 -1.0 2.0
   67    69   -74    77   0.27300  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    71   0.15000  1.0 3.0
   68    67    69    74   0.15000  1.0 3.0
   68    67    72    73   0.19450  1.0 3.0
   69    67    72    73  -0.11600  1.0 1.0
   69    67    72    73  -0.09450 -1.0 2.0
   69    67    72    73   0.21250  1.0 3.0
   69    74    76    78   2.08450  1.0 1.0
   69    74    76    78  -0.39300 -1.0 2.0
   69    74    76    78   0.23400  1.0 3.0
   69    74    76    89  -0.43950  1.0 1.0
   69    74    76    89  -0.08100 -1.0 2.0
   69    74    76    89   0.03350  1.0 3.0
   69    74   -77    65   0.06250  1.0 1.0
   69    74   -77    65  -0.01100 -1.0 2.0
   69    74   -77    65   0.28050  1.0 3.0
   70    69    74    75   0.15000  1.0 3.0
   70    69    74    76   0.15000  1.0 3.0
   70    69    74    77   0.23400  1.0 3.0
   71    69    74    75   0.15000  1.0 3.0
   71    69    74    76   0.15000  1.0 3.0
   71    69    74    77   0.23400  1.0 3.0
   74    76    78    79   1.88100 -1.0 2.0
   74    76    78    80  -0.88150  1.0 1.0
   74    76    78    80   2.95600 -1.0 2.0
   74    76    89    87   3.62500 -1.0 2.0
   74    76    89    90   3.04450 -1.0 2.0
   75    74    76    78   0.00000  1.0 1.0
   75    74    76    89   0.00000  1.0 1.0
   75    74    77    65   0.37050  1.0 3.0
   76    74    77    65  -2.37750  1.0 1.0
   76    74    77    65  -0.08150 -1.0 2.0
   76    74    77    65   0.59000  1.0 3.0
   76    78    80    81   7.00000 -1.0 2.0
   76    78    80    83   7.00000 -1.0 2.0
   78    76    89    87   3.62500 -1.0 2.0
   78    76    89    90   2.67200 -1.0 2.0
   78    80    81    82   1.00000 -1.0 2.0
   78    80   -81    87   1.50000 -1.0 2.0
   78    80    83    84   0.00000  1.0 1.0
   78    80    83    85   0.00000  1.0 1.0
   78    80    83    86   0.00000  1.0 1.0
   79    78    80    81   7.00000 -1.0 2.0
   79    78    80    83   7.00000 -1.0 2.0
   80    81    87    88   1.52500 -1.0 2.0
   80    81    87    89   7.00000 -1.0 2.0
   81    80    83    84   0.15000  1.0 3.0
   81    80    83    85   0.15000  1.0 3.0
   81    80    83    86   0.15000  1.0 3.0
   81    87   -89    76   3.00000 -1.0 2.0
   81    87    89    90   3.04450 -1.0 2.0
   82    81    87    88   2.45000 -1.0 2.0
   82    81    87    89   3.04450 -1.0 2.0
   88    87    89    76   2.56700 -1.0 2.0
   88    87    89    90   2.45000 -1.0 2.0
   89    76    78    79   1.44600  1.0 1.0
   89    76   -78    80  -0.18900  1.0 1.0
   89    76   -78    80   1.70900 -1.0 2.0
   83    80    81    82  -0.64400  1.0 1.0
   83    80    81    82   0.26850 -1.0 2.0
   83    80    81    87   1.50000 -1.0 2.0
   77    65    67    68   0.23400  1.0 3.0
   77    65   -67    69   0.62750  1.0 1.0
   77    65   -67    69  -0.30950 -1.0 2.0
   77    65   -67    69   0.27300  1.0 3.0
   77    65    67    72   3.69350  1.0 1.0
   77    65    67    72  -1.82950 -1.0 2.0
   77    74    76    78  -0.28000  1.0 1.0
   77    74    76    78  -1.16550 -1.0 2.0
   77    74    76    89  -2.75650  1.0 1.0
   77    74    76    89  -1.18150 -1.0 2.0
   77    74    76    89   0.81900  1.0 3.0
   72    67    69    70   0.23400  1.0 3.0
   72    67    69    71   0.23400  1.0 3.0
   72    67    69    74   0.86500  1.0 1.0
   72    67    69    74  -0.17500 -1.0 2.0
   72    67    69    74   0.20800  1.0 3.0
   47    44    46    51   0.06250  1.0 1.0
   47    44    46    51  -0.01100 -1.0 2.0
   47    44    46    51   0.28050  1.0 3.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    44   0.55300  1.0 1.0
   42    38    40    44   1.25850 -1.0 2.0
   42    38    40    44  -0.23600  1.0 3.0
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
   38    44    40    41  10.50000 -1.0 2.0
   78    89    76    74   1.00000 -1.0 2.0
   76    79    78    80   1.10000 -1.0 2.0
   81    83    80    78   1.10000 -1.0 2.0
   80    87    81    82  10.50000 -1.0 2.0
   88    81    87    89   1.00000 -1.0 2.0
   76    87    89    90  10.50000 -1.0 2.0
END
