* LIGAND DATABASE FILE (OPLS2005)
*
001      79    83    148    244     437
    1     0 S   NP   _N1_     1    29.43561    94.76111   -17.90947
    2     1 S   H    _HN1     2     1.02962   106.99402    28.92525
    3     1 S   H    _H1_     3     1.02837    46.80687   126.52124
    4     1 S   H    _H2_     4     1.02774    63.47286   -73.52773
    5     1 S   CT   _CA1     5     1.50119   141.23679  -166.70822
    6     5 S   HC   _HA1     6     1.09546   105.34476    13.61959
    7     5 S   CO3  _C1_     7     1.53979   112.25151  -107.03609
    8     7 S   O2Z  _O11     8     1.26389   115.00373   -41.29841
    9     7 S   O2Z  _O12     9     1.26220   115.00686   137.87006
   10     5 S   CT   _CB1    10     1.53073   107.49150   132.05582
   11    10 S   HC   HB11    11     1.09817   109.97258   -45.03067
   12    10 S   HC   HB12    12     1.09857   110.07471    71.59222
   13    10 S   CT   _CG1    13     1.53126   112.64842  -166.01551
   14    13 S   HC   HG11    14     1.09438   110.51493   -49.28064
   15    13 S   HC   HG12    15     1.09574   110.40099    69.66092
   16    13 S   C    _CD1    16     1.51741   110.99925  -170.53955
   17    16 S   O    _OE1    17     1.22809   122.61251   -31.89442
   18    16 S   N    _N2_    18     1.38475   112.30640   148.46257
   19    18 S   H    _HN2    19     1.01577   119.16810     3.00733
   20    18 S   CT1  _CA2    20     1.46153   123.29075  -172.99025
   21    20 S   HC   _HA2    21     1.09716   109.44359   -17.78222
   22    20 S   C    _C2_    22     1.53297   108.32686  -133.89353
   23    22 S   O    _O2_    23     1.23003   122.28106  -144.88586
   24    20 S   CT   _CB2    32     1.53625   110.96161   104.19144
   25    24 S   HC   HB21    33     1.09450   109.35276    56.97743
   26    24 S   HC   HB22    34     1.09522   110.47472   174.96472
   27    22 S   N    _N3_    24     1.38515   113.28286    42.41817
   28    27 S   H    _HN3    25     1.01539   118.91741    -0.50007
   29    24 S   S    _SG2    35     1.83316   111.73054   -66.07375
   30    27 S   CT   _CA3    26     1.45436   123.32643   175.13522
   31    30 S   HC   HA31    27     1.09534   109.06863    27.26344
   32    30 S   HC   HA32    28     1.09491   107.15504   144.24701
   33    29 S   CT   _C22    36     1.88447   101.88148   140.07743
   34    30 S   CO3  _C3_    29     1.52941   113.27420   -96.09222
   35    34 S   O2Z  _O31    30     1.26391   115.48957   -42.49034
   36    34 S   O2Z  _O32    31     1.26368   114.92536   138.46823
   37    33 S   CO4  _C17    37     1.53808   105.65585   -61.79304
   38    37 S   O    _O24    38     1.23160   121.91293   -39.84826
   39    33 S   NT   _N22    70     1.47599   113.75102   178.27580
   40    37 S   CA   _C10    39     1.48650   119.99902   141.83540
   41    39 S   CT1  _C21    71     1.45308   124.69955    73.71604
   42    41 S   HC   _H37    72     1.09550   112.78580   -44.10195
   43    40 S   CA   _C9_    40     1.39489   120.18351     3.64508
   44    41 S   CO4  _C18    73     1.53375   101.37681  -159.32834
   45    44 S   O    _O25    74     1.22172   126.14835  -168.79823
   46    41 S   CT   _C24    76     1.52518   113.62786    85.47771
   47    46 S   HC   _H41    77     1.09656   111.37157    49.93551
   48    46 S   HC   _H42    78     1.09080   112.87567   -71.72593
   49    46 S   HC   _H43    79     1.09614   110.59359   168.63171
   50    43 S   CA   _C5_    41     1.40258   120.77512   178.13240
   51    50 S   HA   _H31    42     1.08742   121.05453  -179.98022
   52    43 S   CO4  _C16    50     1.47186   120.81544    -1.94501
   53    52 S   O    _O23    51     1.22755   118.94565   156.77030
   54    68 S   OS   _O26    75     1.41702   115.14783   147.78660
   55    50 S   CA   _C4_    43     1.39207   120.14351     0.77657
   56    55 S   HA   _H30    44     1.08616   120.13391   179.61285
   57    33 S   CT   _C19    52     1.55825   110.21395    60.63684
   58    57 S   HC   _H35    53     1.09748   110.08621   -47.50095
   59    55 S   CA   _C6_    45     1.39060   119.75085    -0.36045
   60    59 S   HA   _H32    46     1.08701   119.65835  -179.82983
   61    57 S   CA   _C12    54     1.53373   113.67683    73.85363
   62    40 S   CA   _C14    47     1.40569   121.43365  -177.82282
   63    61 S   CA   _C11    55     1.41189   119.95933    23.49966
   64    62 S   OH   _O27    48     1.36924   123.77864     0.98536
   65    64 S   HO   _H44    49     0.97412   109.38487    -8.44425
   66    63 S   CA   _C7_    56     1.40313   119.87057   176.44306
   67    66 S   HA   _H33    57     1.08822   119.68756   178.65346
   68    63 S   CO   _C20    68     1.50815   119.06740   -10.48766
   69    68 S   HC   _H36    69     1.09915   105.71598   -97.11309
   70    66 S   CA   _C13    58     1.40031   120.86157    -0.19483
   71    70 S   CA   _C8_    59     1.39858   119.24566    -0.33513
   72    71 S   HA   _H34    60     1.08720   119.68539  -179.19230
   73    70 S   CT   _C23    64     1.49959   120.32151  -178.26460
   74    73 S   HC   _H38    65     1.09432   109.97625    88.40732
   75    73 S   HC   _H39    66     1.09511   110.94905  -151.11105
   76    73 S   HC   _H40    67     1.09510   110.92398   -32.09139
   77    61 S   CA   _C15    61     1.40245   121.22756  -160.47437
   78    77 S   OH   _O28    62     1.36951   119.07655     3.53108
   79    78 S   HO   _H45    63     0.97228   108.78659  -178.40333
  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  11   5   4   3
  20   2   1   1  14   5  18  12  12   8  12   9   3   5   2   1
   1   9   4   8   3   5   5   3   8   3   4   2  11   2   9   1
   1  11   4   3   1   8   8   3   4   2   1   1   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    57    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    40    52    57    58    61    68    39    41  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    43    62    52    53    57    58    61    63    77    68    69    39    41    42    44    54    46  
   35    36  
   36  
    0  
   38    40    43    50    59    62    64    52    57    58    61    68    39    41  
   40    43    62    57    39  
   41    42    44    45    54    46    47    48    49    40    52    57    58    61    63    66    68    69  
   43    50    51    55    59    60    62    64    65    52    53    57  
   42    44    45    54    46    47    48    49    57    63    68    69  
   44    45    54    46    47    48    49    68  
   50    51    55    56    59    62    64    52    53    57    58    61  
   45    54    46    47    48    49    63    68    69  
   54    46    68  
   47    48    49    54    68  
   48    49  
   49  
    0  
   51    55    56    59    60    62    52    53    57  
   55    56    59    52  
   53    57    58    61    63    77    55    62  
   57    58    61  
   61    63    66    68    69  
   56    59    60    62    64  
   59    60    62  
   58    61    63    66    71    77    78    68  
   61    63    77  
   60    62    64    65  
   62    64  
   63    66    67    70    71    72    77    78    79    68    69  
   64    65  
   66    67    70    71    77    78    73    68    69  
   65  
    0  
   67    70    71    72    77    73    74    75    76    68    69  
   70    71    73    68  
   69    70    77  
    0  
   71    72    77    78    73    74    75    76  
   72    77    78    79    73    74    75    76  
   77    78    73  
   74    75    76    77  
   75    76  
   76  
    0  
   78    79  
   79  
    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   0.377500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   3.3000   0.1700  -0.455000   1.9050   1.6860   0.051222218  -2.220205820
   40   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   41   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   43   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   51   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   52   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.0000   0.1700  -0.302500   1.7660   1.5600   0.020110767  -0.896042159
   55   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   56   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   57   3.5000   0.0660   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   59   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   60   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   61   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   62   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   63   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   64   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   65   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   66   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   67   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   68   3.5000   0.0660   0.360000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.100000   1.3810   1.2100   0.008598240   0.268726247
   70   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   72   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   73   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   78   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.522
   33    57   268.000  1.529
   33    39   382.000  1.448
   37    38   570.000  1.229
   37    40   310.000  1.470
   40    43   469.000  1.400
   40    62   469.000  1.400
   43    50   469.000  1.400
   43    52   310.000  1.470
   50    51   367.000  1.080
   50    55   469.000  1.400
   55    56   367.000  1.080
   55    59   469.000  1.400
   59    60   367.000  1.080
   59    62   469.000  1.400
   62    64   450.000  1.364
   64    65   553.000  0.945
   52    53   570.000  1.229
   52    57   317.000  1.522
   57    58   340.000  1.090
   57    61   317.000  1.510
   61    63   469.000  1.400
   61    77   469.000  1.400
   63    66   469.000  1.400
   63    68   270.000  1.504
   66    67   367.000  1.080
   66    70   469.000  1.400
   70    71   469.000  1.400
   70    73   317.000  1.510
   71    72   367.000  1.080
   71    77   469.000  1.400
   77    78   450.000  1.364
   78    79   553.000  0.945
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   68    69   340.000  1.090
   68    39   340.000  1.430
   68    54   320.000  1.380
   39    41   305.000  1.457
   41    42   340.000  1.090
   41    44   255.000  1.522
   41    46   268.000  1.529
   44    45   570.000  1.229
   44    54   214.000  1.327
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  110.18000
   29    33    57    75.00000  111.63000
   29    33    39    85.00000  109.00000
   33    37    38    80.00000  120.40000
   33    37    40    65.00000  115.47100
   33    57    52    63.00000  111.10000
   33    57    58    37.50000  110.70000
   33    57    61    70.00000  112.17500
   33    39    68    80.00000  111.82000
   33    39    41    51.80000  107.20000
   37    40    43    60.00000  119.52600
   37    40    62    60.00000  119.52600
   40    37    38    75.00000  123.78400
   40    43    50    63.00000  120.00000
   40    43    52    60.00000  119.52600
   40    62    59    63.00000  120.00000
   40    62    64    70.00000  120.00000
   43    50    51    35.00000  120.00000
   43    50    55    63.00000  120.00000
   43    52    53    75.00000  123.78400
   43    52    57    65.00000  115.47100
   50    55    56    35.00000  120.00000
   50    55    59    63.00000  120.00000
   55    50    51    35.00000  120.00000
   55    59    60    35.00000  120.00000
   55    59    62    63.00000  120.00000
   59    55    56    35.00000  120.00000
   59    62    64    70.00000  120.00000
   62    40    43    63.00000  120.00000
   62    59    60    35.00000  120.00000
   62    64    65    35.00000  113.00000
   52    43    50    60.00000  119.52600
   52    57    58    35.00000  109.50000
   52    57    61    70.00000  110.93000
   57    33    37    63.00000  111.10000
   57    52    53    80.00000  120.40000
   57    61    63    70.00000  120.00000
   57    61    77    70.00000  120.00000
   61    57    58    35.00000  109.50000
   61    63    66    63.00000  120.00000
   61    63    68    60.00000  120.68000
   61    77    71    63.00000  120.00000
   61    77    78    70.00000  120.00000
   63    66    67    35.00000  120.00000
   63    66    70    63.00000  120.00000
   63    68    69    45.00000  112.15300
   63    68    39    75.00000  112.33000
   63    68    54    90.00000  107.97000
   66    70    71    63.00000  120.00000
   66    70    73    70.00000  120.00000
   70    66    67    35.00000  120.00000
   70    71    72    35.00000  120.00000
   70    71    77    63.00000  120.00000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    76    35.00000  109.50000
   71    77    78    70.00000  120.00000
   77    61    63    63.00000  120.00000
   77    71    72    35.00000  120.00000
   77    78    79    35.00000  113.00000
   73    70    71    70.00000  120.00000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   68    63    66    60.00000  120.68000
   68    39    41    80.00000  111.82000
   68    54    44    95.00000  111.08000
   39    33    37    75.00000  112.82000
   39    33    57    56.20000  109.47000
   39    68    69    50.00000  110.45300
   39    41    42    50.00000  109.55000
   39    41    44    75.00000  112.91400
   39    41    46    80.00000  111.22000
   41    44    45    75.00000  123.42600
   41    44    54    90.00000  109.72300
   41    46    47    37.50000  110.70000
   41    46    48    37.50000  110.70000
   41    46    49    37.50000  110.70000
   44    41    42    45.00000  110.09800
   54    68    69    35.00000  109.50000
   54    68    39   100.00000  112.06800
   54    44    45    83.00000  123.40000
   46    41    42    37.50000  110.70000
   46    41    44    70.00000  110.61500
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   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   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    57   0.01700  1.0 1.0
   24    29    33    57  -0.23550 -1.0 2.0
   24    29    33    57   0.21350  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    37    38   0.30150 -1.0 2.0
   29    33    37    40   0.65300  1.0 1.0
   29    33    37    40  -0.03850 -1.0 2.0
   29    33    37    40   0.33900  1.0 3.0
   29    33    57    52   0.56750  1.0 1.0
   29    33    57    52  -0.07550 -1.0 2.0
   29    33    57    52   0.20000  1.0 3.0
   29    33    57    58   0.15000  1.0 3.0
   29    33    57    61   0.56750  1.0 1.0
   29    33    57    61  -0.07550 -1.0 2.0
   29    33    57    61   0.20000  1.0 3.0
   29    33    39    68   0.23200  1.0 1.0
   29    33    39    68   0.02100 -1.0 2.0
   29    33    39    68   0.24950  1.0 3.0
   29    33    39    41   0.23200  1.0 1.0
   29    33    39    41   0.02100 -1.0 2.0
   29    33    39    41   0.24950  1.0 3.0
   33    37    40    43   2.26350  1.0 1.0
   33    37    40    43   0.76750 -1.0 2.0
   33    37    40    43   0.22500  1.0 3.0
   33    37    40    62   2.26350  1.0 1.0
   33    37    40    62   0.76750 -1.0 2.0
   33    37    40    62   0.22500  1.0 3.0
   33    57    61    63   0.04150 -1.0 2.0
   33    57    61    77   0.04150 -1.0 2.0
   33    39    41    42   0.28000  1.0 3.0
   33    39    41    44  -1.76800  1.0 1.0
   33    39    41    44   1.02600 -1.0 2.0
   33    39    41    44   0.19700  1.0 3.0
   33    39    41    46   0.23450  1.0 1.0
   33    39    41    46   0.02050 -1.0 2.0
   33    39    41    46   0.25250  1.0 3.0
   37    33    57    52   0.11950  1.0 1.0
   37    33    57    52   0.20300 -1.0 2.0
   37    33    57    52  -0.70800  1.0 3.0
   37    33    57    58  -0.11250  1.0 3.0
   37    33    57    61   0.56750  1.0 1.0
   37    33    57    61  -0.07550 -1.0 2.0
   37    33    57    61   0.20000  1.0 3.0
   37    33    39    68  -1.76800  1.0 1.0
   37    33    39    68   1.02600 -1.0 2.0
   37    33    39    68   0.19700  1.0 3.0
   37    33    39    41  -1.76800  1.0 1.0
   37    33    39    41   1.02600 -1.0 2.0
   37    33    39    41   0.19700  1.0 3.0
   37    40    43    50   3.62500 -1.0 2.0
   37    40   -43    52   3.62500 -1.0 2.0
   37    40    62    59   3.62500 -1.0 2.0
   37    40    62    64   3.62500 -1.0 2.0
   38    37    40    43   1.05000 -1.0 2.0
   38    37    40    62   1.05000 -1.0 2.0
   40    43    50    51   3.62500 -1.0 2.0
   40    43    50    55   3.62500 -1.0 2.0
   40    43    52    53   1.05000 -1.0 2.0
   40    43    52    57   2.26350  1.0 1.0
   40    43    52    57   0.76750 -1.0 2.0
   40    43    52    57   0.22500  1.0 3.0
   40    62    64    65   0.84100 -1.0 2.0
   43    40    62    59   3.62500 -1.0 2.0
   43    40    62    64   3.62500 -1.0 2.0
   43    50    55    56   3.62500 -1.0 2.0
   43    50   -55    59   3.62500 -1.0 2.0
   43    52   -57    33   0.05850 -1.0 2.0
   43    52   -57    33   0.17250  1.0 3.0
   43    52    57    58   0.00000  1.0 1.0
   43    52    57    61   0.65300  1.0 1.0
   43    52    57    61  -0.03850 -1.0 2.0
   43    52    57    61   0.33900  1.0 3.0
   50    43    52    53   1.05000 -1.0 2.0
   50    43    52    57   2.26350  1.0 1.0
   50    43    52    57   0.76750 -1.0 2.0
   50    43    52    57   0.22500  1.0 3.0
   50    55    59    60   3.62500 -1.0 2.0
   50    55    59    62   3.62500 -1.0 2.0
   51    50    55    56   3.62500 -1.0 2.0
   51    50    55    59   3.62500 -1.0 2.0
   55    59   -62    40   3.62500 -1.0 2.0
   55    59    62    64   3.62500 -1.0 2.0
   56    55    59    60   3.62500 -1.0 2.0
   56    55    59    62   3.62500 -1.0 2.0
   59    62    64    65   0.84100 -1.0 2.0
   60    59    62    40   3.62500 -1.0 2.0
   60    59    62    64   3.62500 -1.0 2.0
   62    40   -43    50   3.62500 -1.0 2.0
   62    40    43    52   3.62500 -1.0 2.0
   52    43    50    51   3.62500 -1.0 2.0
   52    43    50    55   3.62500 -1.0 2.0
   52    57    61    63   0.04300 -1.0 2.0
   52    57    61    77   0.04300 -1.0 2.0
   53    52    57    33   0.30150 -1.0 2.0
   53    52    57    58   0.00000  1.0 1.0
   53    52    57    61   0.30150 -1.0 2.0
   57    33    37    38   0.30150 -1.0 2.0
   57    33   -37    40   0.05850 -1.0 2.0
   57    33   -37    40   0.17250  1.0 3.0
   57    33    39    68   0.23450  1.0 1.0
   57    33    39    68   0.02050 -1.0 2.0
   57    33    39    68   0.25250  1.0 3.0
   57    33    39    41   0.23450  1.0 1.0
   57    33    39    41   0.02050 -1.0 2.0
   57    33    39    41   0.25250  1.0 3.0
   57    61    63    66   3.62500 -1.0 2.0
   57    61   -63    68   3.62500 -1.0 2.0
   57    61    77    71   3.62500 -1.0 2.0
   57    61    77    78   3.62500 -1.0 2.0
   58    57    61    63   0.00000  1.0 1.0
   58    57    61    77   0.00000  1.0 1.0
   61    63    66    67   3.62500 -1.0 2.0
   61    63    66    70   3.62500 -1.0 2.0
   61    63    68    69   0.00000  1.0 1.0
   61    63    68    39   0.18550 -1.0 2.0
   61    63    68    39   0.14000  1.0 3.0
   61    63    68    54   0.64500  1.0 1.0
   61    63    68    54   0.14800 -1.0 2.0
   61    63    68    54   0.20650  1.0 3.0
   61    77    78    79   0.84100 -1.0 2.0
   63    61    77    71   3.62500 -1.0 2.0
   63    61    77    78   3.62500 -1.0 2.0
   63    66   -70    71   3.62500 -1.0 2.0
   63    66    70    73   3.62500 -1.0 2.0
   63    68   -39    33   0.82600  1.0 1.0
   63    68   -39    33  -0.32100 -1.0 2.0
   63    68   -39    33   1.02000  1.0 3.0
   63    68    39    41   0.82600  1.0 1.0
   63    68    39    41  -0.32100 -1.0 2.0
   63    68    39    41   1.02000  1.0 3.0
   63    68    54    44  -0.43900 -1.0 2.0
   63    68    54    44   0.14100  1.0 3.0
   66    63    68    69   0.00000  1.0 1.0
   66    63    68    39   0.18550 -1.0 2.0
   66    63    68    39   0.14000  1.0 3.0
   66    63    68    54   0.64500  1.0 1.0
   66    63    68    54   0.14800 -1.0 2.0
   66    63    68    54   0.20650  1.0 3.0
   66    70    71    72   3.62500 -1.0 2.0
   66    70    71    77   3.62500 -1.0 2.0
   66    70    73    74   0.00000  1.0 1.0
   66    70    73    75   0.00000  1.0 1.0
   66    70    73    76   0.00000  1.0 1.0
   67    66    70    71   3.62500 -1.0 2.0
   67    66    70    73   3.62500 -1.0 2.0
   70    71   -77    61   3.62500 -1.0 2.0
   70    71    77    78   3.62500 -1.0 2.0
   71    70    73    74   0.00000  1.0 1.0
   71    70    73    75   0.00000  1.0 1.0
   71    70    73    76   0.00000  1.0 1.0
   71    77    78    79   0.84100 -1.0 2.0
   72    71    77    61   3.62500 -1.0 2.0
   72    71    77    78   3.62500 -1.0 2.0
   77    61   -63    66   3.62500 -1.0 2.0
   77    61    63    68   3.62500 -1.0 2.0
   73    70    71    72   3.62500 -1.0 2.0
   73    70    71    77   3.62500 -1.0 2.0
   68    63    66    67   3.62500 -1.0 2.0
   68    63    66    70   3.62500 -1.0 2.0
   68    39    41    42   0.10550  1.0 3.0
   68    39   -41    44  -1.76800  1.0 1.0
   68    39   -41    44   1.02600 -1.0 2.0
   68    39   -41    44   0.19700  1.0 3.0
   68    39    41    46   0.23450  1.0 1.0
   68    39    41    46   0.02050 -1.0 2.0
   68    39    41    46   0.25250  1.0 3.0
   69    68    39    33   0.28000  1.0 3.0
   69    68    39    41   0.28000  1.0 3.0
   69    68    54    44   0.08050  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    40   0.65300  1.0 1.0
   39    33    37    40  -0.03850 -1.0 2.0
   39    33    37    40   0.33900  1.0 3.0
   39    33    57    52  -3.56550  1.0 1.0
   39    33    57    52  -0.67500 -1.0 2.0
   39    33    57    52   1.11300  1.0 3.0
   39    33    57    58   0.15000  1.0 3.0
   39    33   -57    61   0.83750  1.0 1.0
   39    33   -57    61   0.32200 -1.0 2.0
   39    33   -57    61   0.70600  1.0 3.0
   39    68   -54    44  -0.24150  1.0 1.0
   39    68   -54    44  -0.46200 -1.0 2.0
   39    68   -54    44   0.11700  1.0 3.0
   39    41    44    45   0.30150 -1.0 2.0
   39    41   -44    54   0.40000  1.0 3.0
   39    41    46    47   0.15000  1.0 3.0
   39    41    46    48   0.15000  1.0 3.0
   39    41    46    49   0.15000  1.0 3.0
   41    44   -54    68   1.63150  1.0 1.0
   41    44   -54    68   2.92000 -1.0 2.0
   42    41    44    45   0.00000  1.0 1.0
   42    41    44    54   0.00000  1.0 1.0
   42    41    46    47   0.15000  1.0 3.0
   42    41    46    48   0.15000  1.0 3.0
   42    41    46    49   0.15000  1.0 3.0
   44    41    46    47  -0.03800  1.0 3.0
   44    41    46    48  -0.03800  1.0 3.0
   44    41    46    49  -0.03800  1.0 3.0
   45    44    54    68   3.00000 -1.0 2.0
   54    68    39    33   1.00600  1.0 1.0
   54    68    39    33  -1.41450 -1.0 2.0
   54    68    39    33   0.25150  1.0 3.0
   54    68   -39    41   1.00600  1.0 1.0
   54    68   -39    41  -1.41450 -1.0 2.0
   54    68   -39    41   0.25150  1.0 3.0
   46    41    44    45   0.00000  1.0 1.0
   46    41    44    54   0.36750  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   33    40    37    38  10.50000 -1.0 2.0
   43    62    40    37   4.00000 -1.0 2.0
   50    52    43    40   4.00000 -1.0 2.0
   55    51    50    43   1.10000 -1.0 2.0
   59    56    55    50   1.10000 -1.0 2.0
   62    60    59    55   1.10000 -1.0 2.0
   59    64    62    40   4.00000 -1.0 2.0
   43    57    52    53  10.50000 -1.0 2.0
   63    77    61    57   4.00000 -1.0 2.0
   66    68    63    61   4.00000 -1.0 2.0
   70    67    66    63   1.10000 -1.0 2.0
   71    73    70    66   4.00000 -1.0 2.0
   77    72    71    70   1.10000 -1.0 2.0
   71    78    77    61   4.00000 -1.0 2.0
   41    54    44    45  10.50000 -1.0 2.0
END
