* LIGAND DATABASE FILE (OPLS2005)
*
001      91    92    166    244     487
    1     0 S   NP   _N1_     1    28.49853    95.17670   -21.61157
    2     1 S   H    _HN1     2     1.02838    34.53682   159.65643
    3     1 S   H    _H1_     3     1.02778    89.71286   -77.03773
    4     1 S   H    _H2_     4     1.02961    86.00465    31.34747
    5     1 S   CT   _CA1     5     1.50107   145.11563   152.07495
    6     5 S   HC   _HA1     6     1.09574   105.25467    63.76531
    7     5 S   CO3  _C1_     7     1.53801   112.36252   -56.48712
    8     7 S   O2Z  _O11     8     1.26358   115.01154   -44.83161
    9     7 S   O2Z  _O12     9     1.26238   114.91515   134.40170
   10     5 S   CT   _CB1    10     1.53102   107.43986  -178.31856
   11    10 S   HC   HB11    11     1.09823   109.38362   -50.90599
   12    10 S   HC   HB12    12     1.09821   110.39581    65.65212
   13    10 S   CT   _CG1    13     1.53004   112.64783  -172.02085
   14    13 S   HC   HG11    14     1.09603   110.39838   -62.53027
   15    13 S   HC   HG12    15     1.09644   110.04012    56.68440
   16    13 S   C    _CD1    16     1.51807   112.32131   177.06602
   17    16 S   O    _OE1    17     1.22716   123.27051    -4.55333
   18    16 S   N    _N2_    18     1.38601   111.60007   175.64063
   19    18 S   H    _HN2    19     1.01579   119.02805     1.56511
   20    18 S   CT1  _CA2    20     1.46193   123.42793  -178.62941
   21    20 S   HC   _HA2    21     1.09712   109.54046    -9.04248
   22    20 S   C    _C2_    22     1.53399   107.93398  -124.99258
   23    22 S   O    _O2_    23     1.23011   122.41012  -141.57798
   24    20 S   CT   _CB2    32     1.53253   111.50446   113.15633
   25    24 S   HC   HB21    33     1.09517   109.52157    56.75255
   26    24 S   HC   HB22    34     1.09448   110.05747   175.83830
   27    22 S   N    _N3_    24     1.38543   113.27398    45.29857
   28    27 S   H    _HN3    25     1.01514   118.98371    -0.10653
   29    24 S   S    _SG2    35     1.82556   112.26091   -63.60888
   30    27 S   CT   _CA3    26     1.45425   123.23254   175.42145
   31    30 S   HC   HA31    27     1.09538   109.03080    28.42091
   32    30 S   HC   HA32    28     1.09489   107.17728   145.39033
   33    29 S   CT   _C6_    36     1.85376    99.41220   175.82425
   34    33 S   HC   _H4_    37     1.09048   102.30427   -40.41360
   35    30 S   CO3  _C3_    29     1.52931   113.24197   -94.90729
   36    35 S   O2Z  _O31    30     1.26391   115.45285   -43.52398
   37    35 S   O2Z  _O32    31     1.26365   114.94413   137.42735
   38    33 S   CM   _C7_    38     1.54529   111.50665    75.38089
   39    33 S   CT   _C5_    70     1.56864   114.82992  -155.82663
   40    39 S   HC   _H3_    71     1.10159   106.71167  -151.72089
   41    38 S   CMA  _C8_    39     1.37115   122.37024  -127.50116
   42    41 S   OM   _O39    40     1.27040   125.91936   177.65765
   43    39 S   CT   _C4_    72     1.54303   114.05303   -37.00526
   44    43 S   HC   _H6_    73     1.09390   112.19222    74.96114
   45    43 S   HC   _H7_    74     1.09311   111.78066   -46.68493
   46    43 S   HC   _H8_    75     1.09550   110.84254  -165.07714
   47    38 S   CM   _C23    87     1.46736   115.94894    53.10898
   48    47 S   HC   _H27    88     1.08587   117.03399   -64.35907
   49    41 S   OS   _O33    41     1.41548   111.32138    -4.85962
   50    47 S   CM   _C24    89     1.33945   124.27732   114.39094
   51    50 S   HC   _H28    90     1.08437   120.37306  -179.50941
   52    50 S   HC   _H29    91     1.08496   121.75658     0.42567
   53    49 S   CT   _C9_    42     1.43370   117.16519   142.16690
   54    53 S   HC   _H5_    43     1.09720   112.02761    46.70041
   55    53 S   CO4  _C15    44     1.52245   102.54774   161.03602
   56    55 S   O    _O34    45     1.23156   121.77505  -102.76080
   57    53 S   CT   _C10    56     1.53107   110.62956   -77.54171
   58    57 S   HC   _H9_    57     1.09742   108.97889    61.52922
   59    57 S   HC   _H10    58     1.09524   110.90772   -52.80106
   60    55 S   CM   _C14    46     1.48941   118.85245    72.94745
   61    60 S   CM   _C13    47     1.34466   120.62820    79.37724
   62    61 S   HC   _H15    48     1.09076   116.46700   177.82723
   63    60 S   CT   _C16    63     1.50167   115.78338  -105.94277
   64    63 S   HC   _H16    64     1.09608   110.58205  -151.97022
   65    63 S   HC   _H17    65     1.09576   110.44415   -34.03648
   66    61 S   CT   _C12    49     1.51128   131.08670    -1.19583
   67    66 S   HC   _H13    50     1.09908   104.25318   121.35947
   68    66 S   HC   _H14    51     1.09806   108.83458  -126.29109
   69    63 S   OS   _O35    66     1.43970   109.49791    90.48053
   70    66 S   NT   _N4_    52     1.46870   117.95039     0.49019
   71    69 S   CO4  _C17    67     1.36316   117.84454  -132.26932
   72    71 S   O    _O36    68     1.22626   125.21927     6.13782
   73    70 S   CT   _C11    53     1.47343   113.15066   -83.90309
   74    73 S   HC   _H11    54     1.09824   110.41221   -62.59223
   75    73 S   HC   _H12    55     1.09815   108.61053  -179.00574
   76    70 S   CT   _C22    59     1.46676   110.33541   153.38150
   77    76 S   HC   _H24    60     1.09589   110.73602  -177.76113
   78    76 S   HC   _H25    61     1.09605   112.06316    60.99502
   79    76 S   HC   _H26    62     1.09586   110.65354   -60.21960
   80    71 S   CT   _C18    69     1.54239   111.43235  -174.10133
   81    80 S   CT   _C19    76     1.53502   113.78122    29.27287
   82    81 S   HC   _H18    77     1.09470   111.24561   172.44191
   83    81 S   HC   _H19    78     1.09476   111.60645    53.99423
   84    81 S   HC   _H20    79     1.09306   112.65333   -65.02586
   85    80 S   OS   _O37    80     1.46489   106.46510   148.81555
   86    85 S   CO4  _C20    81     1.36230   121.74408   -58.84530
   87    86 S   O    _O38    82     1.22273   126.81695     1.26424
   88    86 S   CT   _C21    83     1.49860   109.27500  -179.12352
   89    88 S   HC   _H21    84     1.09287   109.81017   -62.07738
   90    88 S   HC   _H22    85     1.09379   109.37179   178.80253
   91    88 S   HC   _H23    86     1.09296   109.83757    59.82809
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  18   7   2   1   1  13  17   8   9   3   7   3   2   1   5   3
   9   2   1   1  13   7  13   4   9   5   4  11  11   5   7   3
   2  10   4   3   5   7   8   3   6   2   1   3   2   1   1   8
   5   3   2   1   6   5   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    80    39    40    43    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    49    71    80    39    40    43    44    45    46    81    85    47    48    50  
   38    41    80    39    40    43    47  
   36    37  
   37  
    0  
   41    42    49    53    80    39    40    43    47    48    50    51    52  
   40    43    44    45    46    81    82    83    84    85    86    47    41    69    71    72    80  
   43    44    45    46    81    85    71    80  
   42    49    53    54    55    57    47    48    50  
   49    53    47  
   44    45    46    81    85    71    80  
   45    46    80  
   46    80  
   80  
   48    50    51    52    49  
   50    51    52  
   53    54    55    56    60    73    57    58    59  
   51    52  
   52  
    0  
   54    55    56    60    61    70    73    74    75    57    58    59    63  
   55    56    60    73    57    58    59  
   56    60    61    62    66    73    57    58    59    63    64    65    69  
   60    61    57    63  
   58    59    76    60    66    70    73    74    75  
   59    70    73    74    75  
   70    73    74    75  
   61    62    66    67    68    70    63    64    65    69    71  
   62    66    67    68    70    73    76    63    64    65    69  
   66    67    68    70    63  
   64    65    69    71    72    80    66  
   65    69    71  
   69    71  
   67    68    70    73    74    75    76    77    78    79  
   68    70    73    76  
   70    73    76  
   71    72    80    81    85  
   73    74    75    76    77    78    79  
   72    80    81    82    83    84    85    86  
   80    81    85  
   74    75    76    77    78    79  
   75    76  
   76  
   77    78    79  
   78    79  
   79  
    0  
   81    82    83    84    85    86    87    88  
   82    83    84    85    86  
   83    84    85  
   84    85  
   85  
   86    87    88    89    90    91  
   87    88    89    90    91  
   88    89    90    91  
   89    90    91  
   90    91  
   91  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   52   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   55   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   70   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   71   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   86   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   87   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   88   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   89   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   90   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   91   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    41   465.000  1.376
   38    47   380.000  1.444
   41    42   745.000  1.250
   41    49   440.000  1.360
   49    53   320.000  1.410
   53    54   340.000  1.090
   53    55   317.000  1.522
   53    57   268.000  1.529
   55    56   570.000  1.229
   55    60   320.000  1.462
   60    61   549.000  1.340
   60    63   317.000  1.510
   61    62   340.000  1.080
   61    66   317.000  1.510
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    70   382.000  1.448
   70    73   382.000  1.448
   70    76   382.000  1.448
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    69   320.000  1.410
   69    71   214.000  1.327
   71    72   570.000  1.229
   71    80   317.000  1.522
   80    39   268.000  1.529
   80    81   268.000  1.529
   80    85   320.000  1.410
   39    40   340.000  1.090
   39    43   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   85    86   214.000  1.327
   86    87   570.000  1.229
   86    88   317.000  1.522
   88    89   340.000  1.090
   88    90   340.000  1.090
   88    91   340.000  1.090
   47    48   340.000  1.080
   47    50   549.000  1.340
   50    51   340.000  1.080
   50    52   340.000  1.080
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    47    70.00000  124.00000
   33    39    80    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    43    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    41    42    65.00000  137.10300
   38    41    49    80.00000  120.01400
   38    47    48    35.00000  120.00000
   38    47    50    70.00000  123.01800
   41    49    53    90.00000  111.18400
   49    41    42    65.00000  121.00000
   49    53    54    35.00000  109.50000
   49    53    55    90.00000  108.74100
   49    53    57    50.00000  109.50000
   53    55    56    80.00000  120.40000
   53    55    60    65.00000  118.62400
   53    57    73    58.35000  112.70000
   53    57    58    37.50000  110.70000
   53    57    59    37.50000  110.70000
   55    53    54    35.00000  109.50000
   55    60    61    65.00000  118.96000
   55    60    63    65.00000  116.34900
   60    55    56    80.00000  123.72100
   60    61    62    35.00000  120.00000
   60    61    66    70.00000  124.00000
   60    63    64    35.00000  109.50000
   60    63    65    35.00000  109.50000
   60    63    69    85.00000  110.90400
   61    66    67    35.00000  109.50000
   61    66    68    35.00000  109.50000
   61    66    70    75.00000  110.70900
   66    61    62    35.00000  117.00000
   66    70    73    51.80000  107.20000
   66    70    76    51.80000  107.20000
   68    66    67    33.00000  107.80000
   70    66    67    35.00000  109.50000
   70    66    68    35.00000  109.50000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    57    56.20000  109.47000
   70    76    77    35.00000  109.50000
   70    76    78    35.00000  109.50000
   70    76    79    35.00000  109.50000
   73    57    58    37.50000  110.70000
   73    57    59    37.50000  110.70000
   75    73    74    33.00000  107.80000
   57    53    54    37.50000  110.70000
   57    53    55    63.00000  111.10000
   57    73    74    37.50000  110.70000
   57    73    75    37.50000  110.70000
   59    57    58    33.00000  107.80000
   76    70    73    51.80000  107.20000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   63    60    61    70.00000  124.00000
   63    69    71    83.00000  116.90000
   65    63    64    33.00000  107.80000
   69    63    64    35.00000  109.50000
   69    63    65    35.00000  109.50000
   69    71    72    83.00000  123.40000
   69    71    80    81.00000  111.40000
   71    80    39    63.00000  111.10000
   71    80    81    63.00000  111.10000
   71    80    85    90.00000  108.74100
   80    71    72    80.00000  120.40000
   80    39    40    37.50000  110.70000
   80    39    43    58.35000  112.70000
   80    81    82    37.50000  110.70000
   80    81    83    37.50000  110.70000
   80    81    84    37.50000  110.70000
   80    85    86    83.00000  116.90000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    46    37.50000  110.70000
   43    39    40    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   81    80    39    58.35000  112.70000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   85    80    39    50.00000  109.50000
   85    80    81    50.00000  109.50000
   85    86    87    83.00000  123.40000
   85    86    88    81.00000  111.40000
   86    88    89    35.00000  109.50000
   86    88    90    35.00000  109.50000
   86    88    91    35.00000  109.50000
   88    86    87    80.00000  120.40000
   90    88    89    33.00000  107.80000
   91    88    89    33.00000  107.80000
   91    88    90    33.00000  107.80000
   47    38    41    70.00000  117.34000
   47    50    51    35.00000  120.00000
   47    50    52    35.00000  120.00000
   50    47    48    35.00000  120.00000
   52    50    51    35.00000  117.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    47   0.42700  1.0 1.0
   29    33    38    47  -0.70350 -1.0 2.0
   29    33    38    47  -0.43150  1.0 3.0
   29    33    39    80   0.44750  1.0 1.0
   29    33    39    80  -0.17800 -1.0 2.0
   29    33    39    80   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    38    41    42   7.00000 -1.0 2.0
   33    38    41    49   7.00000 -1.0 2.0
   33    38    47    48   0.00000  1.0 1.0
   33    38    47    50  -0.18600  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    46   0.15000  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    47   0.00000  1.0 1.0
   34    33    39    80   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   38    33    39    80   0.34400  1.0 1.0
   38    33    39    80   0.09450 -1.0 2.0
   38    33    39    80   0.11100  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43   0.34400  1.0 1.0
   38    33    39    43   0.09450 -1.0 2.0
   38    33    39    43   0.11100  1.0 3.0
   38    41    49    53  -2.26850  1.0 1.0
   38    41    49    53   3.39050 -1.0 2.0
   38    47    50    51   7.00000 -1.0 2.0
   38    47    50    52   7.00000 -1.0 2.0
   41    38    47    48  -0.18600  1.0 3.0
   41    38    47    50   0.28850  1.0 1.0
   41    38    47    50   2.61350 -1.0 2.0
   41    38    47    50   0.78400  1.0 3.0
   41    49    53    54   0.08050  1.0 3.0
   41    49    53    55  -0.48150  1.0 1.0
   41    49    53    55   0.09250 -1.0 2.0
   41    49    53    55  -0.12850  1.0 3.0
   41    49    53    57  -0.46850  1.0 1.0
   41    49    53    57   0.09300 -1.0 2.0
   41    49    53    57  -0.12850  1.0 3.0
   42    41    49    53   2.00000 -1.0 2.0
   49    53    55    56   0.30150 -1.0 2.0
   49    53    55    60   0.65300  1.0 1.0
   49    53    55    60  -0.03850 -1.0 2.0
   49    53    55    60   0.33900  1.0 3.0
   49    53    57    73   0.62750  1.0 1.0
   49    53    57    73  -0.30950 -1.0 2.0
   49    53    57    73   0.27300  1.0 3.0
   49    53    57    58   0.23400  1.0 3.0
   49    53    57    59   0.23400  1.0 3.0
   53    55    60    61  -0.33500  1.0 1.0
   53    55    60    61   1.06600 -1.0 2.0
   53    55    60    61  -0.14000  1.0 3.0
   53    55    60    63   0.25700  1.0 1.0
   53    55    60    63   0.66200 -1.0 2.0
   53    55    60    63   0.04450  1.0 3.0
   54    53    55    56   0.00000  1.0 1.0
   54    53    55    60   0.00000  1.0 1.0
   54    53    57    73   0.15000  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.15000  1.0 3.0
   55    53    57    73  -0.95700  1.0 1.0
   55    53    57    73  -0.18200 -1.0 2.0
   55    53    57    73   0.29450  1.0 3.0
   55    53    57    58  -0.11250  1.0 3.0
   55    53    57    59  -0.11250  1.0 3.0
   55    60    61    62   7.00000 -1.0 2.0
   55    60    61    66   7.00000 -1.0 2.0
   55    60    63    64   0.15000  1.0 3.0
   55    60    63    65   0.15000  1.0 3.0
   55    60    63    69   0.09700  1.0 1.0
   55    60    63    69   0.15600 -1.0 2.0
   55    60    63    69  -0.50800  1.0 3.0
   56    55    60    61   1.00000 -1.0 2.0
   56    55    60    63  -0.64400  1.0 1.0
   56    55    60    63   0.26850 -1.0 2.0
   60    61    66    67   0.00000  1.0 1.0
   60    61    66    68   0.00000  1.0 1.0
   60    61    66    70   0.90200  1.0 1.0
   60    61    66    70   0.57900 -1.0 2.0
   60    61    66    70  -0.62100  1.0 3.0
   60    63    69    71  -0.82050  1.0 1.0
   60    63    69    71   0.00600 -1.0 2.0
   60    63    69    71   0.04400  1.0 3.0
   61    60    63    64   0.00000  1.0 1.0
   61    60    63    65   0.00000  1.0 1.0
   61    60    63    69   0.39000  1.0 1.0
   61    60    63    69  -0.05800 -1.0 2.0
   61    60    63    69  -0.55150  1.0 3.0
   61    66    70    73  -0.60800  1.0 1.0
   61    66    70    73   1.10050 -1.0 2.0
   61    66    70    73   0.47000  1.0 3.0
   61    66    70    76  -0.60800  1.0 1.0
   61    66    70    76   1.10050 -1.0 2.0
   61    66    70    76   0.47000  1.0 3.0
   62    61    66    67   0.33100  1.0 3.0
   62    61    66    68   0.33100  1.0 3.0
   62    61    66    70   0.00000  1.0 1.0
   66    70    73    74   0.28000  1.0 3.0
   66    70    73    75   0.28000  1.0 3.0
   66    70    73    57   0.23450  1.0 1.0
   66    70    73    57   0.02050 -1.0 2.0
   66    70    73    57   0.25250  1.0 3.0
   66    70    76    77   0.28000  1.0 3.0
   66    70    76    78   0.28000  1.0 3.0
   66    70    76    79   0.28000  1.0 3.0
   67    66    70    73   0.28000  1.0 3.0
   67    66    70    76   0.28000  1.0 3.0
   68    66    70    73   0.28000  1.0 3.0
   68    66    70    76   0.28000  1.0 3.0
   70    73    57    53   1.53400  1.0 1.0
   70    73    57    53  -0.09950 -1.0 2.0
   70    73    57    53   0.05700  1.0 3.0
   70    73    57    58   0.15000  1.0 3.0
   70    73    57    59   0.15000  1.0 3.0
   73    70    76    77   0.28000  1.0 3.0
   73    70    76    78   0.28000  1.0 3.0
   73    70    76    79   0.28000  1.0 3.0
   74    73    57    53   0.15000  1.0 3.0
   74    73    57    58   0.15000  1.0 3.0
   74    73    57    59   0.15000  1.0 3.0
   75    73    57    53   0.15000  1.0 3.0
   75    73    57    58   0.15000  1.0 3.0
   75    73    57    59   0.15000  1.0 3.0
   57    53    55    56   0.30150 -1.0 2.0
   57    53    55    60   0.65300  1.0 1.0
   57    53    55    60  -0.03850 -1.0 2.0
   57    53    55    60   0.33900  1.0 3.0
   76    70    73    74   0.28000  1.0 3.0
   76    70    73    75   0.28000  1.0 3.0
   76    70    73    57   0.23450  1.0 1.0
   76    70    73    57   0.02050 -1.0 2.0
   76    70    73    57   0.25250  1.0 3.0
   63    60    61    62   7.00000 -1.0 2.0
   63    60    61    66   7.00000 -1.0 2.0
   63    69    71    72   3.00000 -1.0 2.0
   63    69    71    80   1.63150  1.0 1.0
   63    69    71    80   2.92000 -1.0 2.0
   64    63    69    71   0.08050  1.0 3.0
   65    63    69    71   0.08050  1.0 3.0
   69    71    80    39   0.36750  1.0 3.0
   69    71    80    81   0.36750  1.0 3.0
   69    71    80    85   0.40000  1.0 3.0
   71    80    39    33  -0.95700  1.0 1.0
   71    80    39    33  -0.18200 -1.0 2.0
   71    80    39    33   0.29450  1.0 3.0
   71    80    39    40  -0.11250  1.0 3.0
   71    80    39    43  -0.95700  1.0 1.0
   71    80    39    43  -0.18200 -1.0 2.0
   71    80    39    43   0.29450  1.0 3.0
   71    80    81    82  -0.11250  1.0 3.0
   71    80    81    83  -0.11250  1.0 3.0
   71    80    81    84  -0.11250  1.0 3.0
   71    80    85    86  -1.80650  1.0 1.0
   71    80    85    86   0.63900 -1.0 2.0
   71    80    85    86   0.03650  1.0 3.0
   72    71    80    39   0.30150 -1.0 2.0
   72    71    80    81   0.30150 -1.0 2.0
   72    71    80    85   0.30150 -1.0 2.0
   80    39    43    44   0.15000  1.0 3.0
   80    39    43    45   0.15000  1.0 3.0
   80    39    43    46   0.15000  1.0 3.0
   80    85    86    87   3.00000 -1.0 2.0
   80    85    86    88   1.63150  1.0 1.0
   80    85    86    88   2.92000 -1.0 2.0
   39    33    38    41   0.09850  1.0 1.0
   39    33    38    41   0.15250 -1.0 2.0
   39    33    38    41  -0.50650  1.0 3.0
   39    33    38    47   0.98200  1.0 1.0
   39    33    38    47  -0.11900 -1.0 2.0
   39    33    38    47   0.24250  1.0 3.0
   39    80    81    82   0.15000  1.0 3.0
   39    80    81    83   0.15000  1.0 3.0
   39    80    81    84   0.15000  1.0 3.0
   39    80    85    86  -0.25900  1.0 1.0
   39    80    85    86  -0.47000 -1.0 2.0
   39    80    85    86   0.11750  1.0 3.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    46   0.15000  1.0 3.0
   81    80    39    33   0.56750  1.0 1.0
   81    80    39    33  -0.07550 -1.0 2.0
   81    80    39    33   0.20000  1.0 3.0
   81    80    39    40   0.15000  1.0 3.0
   81    80    39    43   0.56750  1.0 1.0
   81    80    39    43  -0.07550 -1.0 2.0
   81    80    39    43   0.20000  1.0 3.0
   81    80    85    86  -0.25900  1.0 1.0
   81    80    85    86  -0.47000 -1.0 2.0
   81    80    85    86   0.11750  1.0 3.0
   85    80    39    33   0.62750  1.0 1.0
   85    80    39    33  -0.30950 -1.0 2.0
   85    80    39    33   0.27300  1.0 3.0
   85    80    39    40   0.23400  1.0 3.0
   85    80    39    43   0.62750  1.0 1.0
   85    80    39    43  -0.30950 -1.0 2.0
   85    80    39    43   0.27300  1.0 3.0
   85    80    81    82   0.23400  1.0 3.0
   85    80    81    83   0.23400  1.0 3.0
   85    80    81    84   0.23400  1.0 3.0
   85    86    88    89   0.00000  1.0 1.0
   85    86    88    90   0.00000  1.0 1.0
   85    86    88    91   0.00000  1.0 1.0
   87    86    88    89   0.00000  1.0 1.0
   87    86    88    90   0.00000  1.0 1.0
   87    86    88    91   0.00000  1.0 1.0
   47    38    41    42   7.00000 -1.0 2.0
   47    38    41    49   7.00000 -1.0 2.0
   48    47    50    51   7.00000 -1.0 2.0
   48    47    50    52   7.00000 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    47    38    41   1.10000 -1.0 2.0
   42    49    41    38   1.10000 -1.0 2.0
   53    60    55    56  10.50000 -1.0 2.0
   55    63    60    61   1.10000 -1.0 2.0
   66    62    61    60   1.10000 -1.0 2.0
   69    80    71    72  10.50000 -1.0 2.0
   85    88    86    87  10.50000 -1.0 2.0
   38    48    47    50  15.00000 -1.0 2.0
   51    52    50    47  15.00000 -1.0 2.0
END
