* LIGAND DATABASE FILE (OPLS2005)
*
001     111   114    216    341     636
    1     0 S   NP   _N1_     1    29.31831    97.17056   -26.38126
    2     1 S   H    _HN1     2     1.02946    64.17604     5.97248
    3     1 S   H    _H1_     3     1.02828    43.11891  -167.99073
    4     1 S   H    _H2_     4     1.02794   124.77013   -89.21651
    5     1 S   CT   _CA1     5     1.50127   121.75092   104.97245
    6     5 S   HC   _HA1     6     1.09574   105.14941   106.18785
    7     5 S   CO3  _C1_     7     1.53754   112.46014   -14.00092
    8     7 S   O2Z  _O11     8     1.26376   115.00102   -42.69762
    9     7 S   O2Z  _O12     9     1.26233   114.93113   136.26678
   10     5 S   CT   _CB1    10     1.53053   107.40492  -135.86363
   11    10 S   HC   HB11    11     1.09844   109.29049   -49.39789
   12    10 S   HC   HB12    12     1.09811   110.49909    67.17614
   13    10 S   CT   _CG1    13     1.53040   112.66515  -170.33179
   14    13 S   HC   HG11    14     1.09565   110.76282   -68.17092
   15    13 S   HC   HG12    15     1.09668   109.68965    51.10311
   16    13 S   C    _CD1    16     1.51802   111.86856   171.57172
   17    16 S   O    _OE1    17     1.22767   123.11277    14.03974
   18    16 S   N    _N2_    18     1.38664   111.91468  -165.99383
   19    18 S   H    _HN2    19     1.01574   119.05447     0.55602
   20    18 S   CT1  _CA2    20     1.46137   123.21348   175.90897
   21    20 S   HC   _HA2    21     1.09451   109.22707     5.97658
   22    20 S   C    _C2_    22     1.53601   108.80476  -109.24390
   23    22 S   O    _O2_    23     1.23068   122.24799  -148.14770
   24    20 S   CT   _CB2    32     1.53135   111.94684   128.01503
   25    24 S   HC   HB21    33     1.09405   109.66974    59.94946
   26    24 S   HC   HB22    34     1.09548   110.10949   178.24053
   27    22 S   N    _N3_    24     1.38308   113.76161    39.35487
   28    27 S   H    _HN3    25     1.01555   119.60946    -3.28378
   29    24 S   S    _SG2    35     1.82804   112.20785   -61.91564
   30    27 S   CT   _CA3    26     1.45276   123.31598   177.13645
   31    30 S   HC   HA31    27     1.09547   107.51913   -64.61543
   32    30 S   HC   HA32    28     1.09553   107.99765    51.85547
   33    29 S   CT   _C17    36     1.83473    99.03005   172.77170
   34    33 S   HC   _H7_    37     1.09597   110.37804    25.85178
   35    30 S   CO3  _C3_    29     1.52984   113.99856   173.83808
   36    35 S   O2Z  _O31    30     1.26390   116.06048    -0.78310
   37    35 S   O2Z  _O32    31     1.26420   114.42519   179.27801
   38    33 S   CM   _C18    38     1.51516   108.89810   -95.67945
   39    38 S   CMA  _C19    39     1.35072   112.52445  -101.24761
   40    39 S   OM   _O35    40     1.25854   134.25084   178.61492
   41    38 S   CT   _C20   108     1.49393   121.05388    80.21366
   42    41 S   HC   _H19   109     1.09365   110.76253   -71.77263
   43    41 S   HC   _H20   110     1.09470   112.13345   168.14088
   44    41 S   HC   _H21   111     1.09463   110.28769    48.63478
   45    39 S   CT   _C15    41     1.54354   109.04595     1.02965
   46    45 S   CT   _C14    42     1.54143   117.54643  -145.32524
   47    46 S   HC   _H17    43     1.09703   111.19018    68.00777
   48    46 S   HC   _H18    44     1.09831   107.92641   -48.00241
   49    33 S   CT   _C16    58     1.55469   117.51504   151.77883
   50    49 S   HC   _H6_    59     1.10836   101.89254  -170.85462
   51    45 S   OH   _O36   106     1.43427   106.32044    92.73609
   52    51 S   HO   _H22   107     0.97328   106.57236    53.85207
   53    46 S   CM   _C13    45     1.51337   115.50307  -166.05007
   54    53 S   CM   _C12    46     1.34575   126.18340   -24.92571
   55    54 S   HC   _H16    47     1.09198   115.80261   173.38123
   56    53 S   CT   _C21   101     1.51194   114.33137   151.10403
   57    56 S   HC   _H23   102     1.09537   110.29246   -57.26690
   58    56 S   HC   _H24   103     1.09505   112.42887  -177.77789
   59    54 S   CT   _C11    48     1.52777   131.60678   -10.25396
   60    59 S   HC   _H5_    49     1.09215   106.76232    96.39145
   61    56 S   OH   _O37   104     1.42176   109.30229    62.41404
   62    61 S   HO   _H25   105     0.97200   106.97820  -177.14083
   63    59 S   C3T  _C22    50     1.53417   106.80819  -146.30767
   64    63 S   HC   _H8_    51     1.08909   110.93992    42.12876
   65    63 S   C3T  _C23    52     1.51038   119.35500   179.83807
   66    65 S   CT   _C8_    53     1.51096   114.10858    -6.77818
   67    66 S   HC   _H3_    54     1.09691   108.90480  -161.17838
   68    63 S   C3T  _C24    79     1.51354   124.63372  -105.87126
   69    65 S   OS   _O38    88     1.45491   113.52386  -136.56706
   70    66 S   CT   _C9_    55     1.55904   111.90533   -42.91322
   71    70 S   HC   _H4_    56     1.08894   103.75362   165.46658
   72    66 S   OS   _O34    66     1.44283   111.99671    79.51287
   73    68 S   CT   _C25    80     1.50692   121.40875     4.11161
   74    73 S   HC   _H26    81     1.09465   109.70942  -149.73301
   75    73 S   HC   _H27    82     1.09608   110.01618    92.11487
   76    73 S   HC   _H28    83     1.08861   115.14199   -27.59756
   77    68 S   CT   _C26    84     1.51874   115.72778   143.50462
   78    77 S   HC   _H29    85     1.09487   110.23660   153.02638
   79    77 S   HC   _H30    86     1.09492   112.72743    32.12672
   80    77 S   HC   _H31    87     1.09545   110.25738   -87.50737
   81    69 S   CO4  _C27    89     1.36716   117.79583  -146.57393
   82    81 S   O    _O39    90     1.22237   125.62592     1.65540
   83    59 S   CT   _C10    57     1.56891   117.74027   -24.74249
   84    70 S   CT   _C31    62     1.54006   110.30750   -83.98364
   85    84 S   HC   _H40    63     1.09386   112.29938    63.20455
   86    84 S   HC   _H41    64     1.09585   110.47168   -56.61115
   87    84 S   HC   _H42    65     1.09524   110.80108  -175.06946
   88    72 S   CO4  _C7_    67     1.36516   117.82091    96.48628
   89    88 S   O    _O33    68     1.22362   126.19371     1.35884
   90    81 S   CT   _C28    91     1.51024   108.88721  -178.65943
   91    90 S   HC   _H32    92     1.09578   108.15102   -59.43455
   92    90 S   HC   _H33    93     1.09584   108.15392    58.53424
   93    83 S   OH   _O40    60     1.46252   104.22107   -51.33594
   94    93 S   HO   _H39    61     0.97048   109.05125   -57.46835
   95    88 S   CT   _C6_    69     1.51029   109.89357  -179.55854
   96    95 S   HC   _H14    70     1.09292   107.78826   -99.77971
   97    95 S   HC   _H15    71     1.09587   109.58024    17.54029
   98    90 S   CT   _C29    94     1.52631   111.92722   179.53061
   99    98 S   HC   _H34    95     1.09664   109.94720   -58.55054
  100    98 S   HC   _H35    96     1.09663   109.94760    58.70366
  101    95 S   CT   _C5_    72     1.52516   111.32927   138.76994
  102   101 S   HC   _H12    73     1.09613   109.98954   -57.30049
  103   101 S   HC   _H13    74     1.09649   110.07755    59.94591
  104    98 S   CT   _C30    97     1.51984   111.51128  -179.93147
  105   104 S   HC   _H36    98     1.09468   110.99683   -60.25516
  106   104 S   HC   _H37    99     1.09468   110.99813    60.26504
  107   104 S   HC   _H38   100     1.09449   110.26729  -179.97202
  108   101 S   CT   _C4_    75     1.51990   111.42620  -178.79813
  109   108 S   HC   _H9_    76     1.09466   110.96927   -60.48626
  110   108 S   HC   _H10    77     1.09470   111.02595    60.03427
  111   108 S   HC   _H11    78     1.09446   110.26947   179.80218
  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
  17   7   2   1   1  12  15   5   5   2   1   1  14  15   6   5
  15   5   3   1  11  14   5   5   3   2  15   7   1   1  19   7
  21  18   8  13  10  10   7   8   7   3   2   1   3   2   1   1
   8   4   6   4   2   1   1   8   4   9   5   4   1   1   9   5
   4   6   5   4   6   5   4   3   2   1   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    49    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    45    83    49    50    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    45    46    59    70    83    49    50    93    51    41    42    43    44  
   38    39    45    83    49    50    41  
   36    37  
   37  
    0  
   39    40    45    46    83    49    50    51    41    42    43    44  
   40    45    46    47    48    53    83    49    50    51    52    41    42    43    44  
   45    46    49    51    41  
   42    43    44    45    49  
   43    44  
   44  
    0  
   46    47    48    53    54    59    70    83    49    50    93    56    51    52  
   47    48    53    54    55    59    83    49    50    56    57    58    61    51    52  
   48    53    54    49    56    51  
   53    54    49    56    51  
   50    93    94    84    51    52    53    54    59    60    63    66    70    71    83  
   93    51    59    70    83  
   52    53    83  
    0  
   54    55    59    60    63    83    56    57    58    61    62  
   55    59    60    63    64    65    70    83    93    68    56    57    58    61  
   59    60    63    83    56  
   57    58    61    62    59  
   58    61    62  
   61    62  
   60    63    64    65    66    70    71    83    93    94    84    68    73    77    69  
   63    64    65    70    83    93    68  
   62  
    0  
   64    65    66    67    70    83    93    72    68    73    74    75    76    77    78    79    80    69    81  
   65    66    83    68    73    77    69  
   66    67    70    71    83    84    72    88    68    73    74    75    76    77    78    79    80    69    81    82    90  
   67    70    71    83    93    84    85    86    87    72    88    89    95    68    73    77    69    81  
   70    71    83    84    72    88    68    69  
   73    74    75    76    77    78    79    80    69    81    70    72    83  
   81    82    90    91    92    98    70    72    73    77  
   71    83    93    94    84    85    86    87    72    88  
   83    93    84    85    86    87    72  
   88    89    95    96    97   101    83    84  
   74    75    76    77    78    79    80  
   75    76    77  
   76    77  
   77  
   78    79    80  
   79    80  
   80  
    0  
   82    90    91    92    98    99   100   104  
   90    91    92    98  
   93    94    84    85    86    87  
   85    86    87    93  
   86    87  
   87  
    0  
   89    95    96    97   101   102   103   108  
   95    96    97   101  
   91    92    98    99   100   104   105   106   107  
   92    98    99   100   104  
   98    99   100   104  
   94  
    0  
   96    97   101   102   103   108   109   110   111  
   97   101   102   103   108  
  101   102   103   108  
   99   100   104   105   106   107  
  100   104   105   106   107  
  104   105   106   107  
  102   103   108   109   110   111  
  103   108   109   110   111  
  108   109   110   111  
  105   106   107  
  106   107  
  107  
    0  
  109   110   111  
  110   111  
  111  
    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   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   40   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   41   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   46   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   54   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   55   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   62   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   63   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.206000   1.9750   1.7500   0.005000000  -0.741685710
   66   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   68   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   69   3.0000   0.1700  -0.302500   1.7660   1.5600   0.020110767  -0.896042159
   70   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.5000   0.0660  -0.180000   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   83   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   84   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   89   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   90   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   91   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   92   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   93   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   94   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   95   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   96   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   97   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   98   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   99   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  100   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  101   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
  102   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  103   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  104   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  105   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  106   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  107   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  108   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  109   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  110   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  111   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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    49   268.000  1.529
   38    39   465.000  1.376
   38    41   317.000  1.510
   39    40   745.000  1.250
   39    45   270.000  1.512
   45    46   268.000  1.529
   45    49   268.000  1.529
   45    51   320.000  1.410
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    53   317.000  1.510
   53    54   549.000  1.340
   53    56   317.000  1.510
   54    55   340.000  1.080
   54    59   317.000  1.510
   59    60   340.000  1.090
   59    63   275.000  1.510
   59    83   268.000  1.529
   63    64   340.000  1.088
   63    65   260.000  1.509
   63    68   260.000  1.509
   65    66   275.000  1.510
   65    68   260.000  1.509
   65    69   320.000  1.410
   66    67   340.000  1.090
   66    70   268.000  1.529
   66    72   320.000  1.410
   70    71   340.000  1.090
   70    83   268.000  1.529
   70    84   268.000  1.529
   83    49   268.000  1.529
   83    93   320.000  1.410
   49    50   340.000  1.090
   93    94   553.000  0.945
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   72    88   214.000  1.327
   88    89   570.000  1.229
   88    95   317.000  1.522
   95    96   340.000  1.090
   95    97   340.000  1.090
   95   101   268.000  1.529
  101   102   340.000  1.090
  101   103   340.000  1.090
  101   108   268.000  1.529
  108   109   340.000  1.090
  108   110   340.000  1.090
  108   111   340.000  1.090
   68    73   275.000  1.510
   68    77   275.000  1.510
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   69    81   214.000  1.327
   81    82   570.000  1.229
   81    90   317.000  1.522
   90    91   340.000  1.090
   90    92   340.000  1.090
   90    98   268.000  1.529
   98    99   340.000  1.090
   98   100   340.000  1.090
   98   104   268.000  1.529
  104   105   340.000  1.090
  104   106   340.000  1.090
  104   107   340.000  1.090
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    61   320.000  1.410
   61    62   553.000  0.945
   51    52   553.000  0.945
   41    42   340.000  1.090
   41    43   340.000  1.090
   41    44   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    49    75.00000  111.63000
   33    38    39    70.00000  124.00000
   33    38    41    65.00000  117.92700
   33    49    45    58.35000  112.70000
   33    49    83    58.35000  112.70000
   33    49    50    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    39    40    65.00000  137.10300
   38    39    45    65.00000  122.18000
   38    41    42    35.00000  109.50000
   38    41    43    35.00000  109.50000
   38    41    44    35.00000  109.50000
   39    45    46    70.00000  112.02700
   39    45    49    70.00000  112.02700
   39    45    51    90.00000  110.39200
   45    39    40    85.00000  112.85300
   45    46    47    37.50000  110.70000
   45    46    48    37.50000  110.70000
   45    46    53    70.00000  112.02700
   45    49    83    58.35000  112.70000
   45    49    50    37.50000  110.70000
   45    51    52    55.00000  108.50000
   46    53    54    70.00000  124.00000
   46    53    56    65.00000  117.92700
   48    46    47    33.00000  107.80000
   53    46    47    35.00000  109.50000
   53    46    48    35.00000  109.50000
   53    54    55    35.00000  120.00000
   53    54    59    70.00000  124.00000
   53    56    57    35.00000  109.50000
   53    56    58    35.00000  109.50000
   53    56    61    90.00000  110.39200
   54    59    60    35.00000  109.50000
   54    59    63    70.00000  112.02700
   54    59    83    70.00000  112.02700
   59    54    55    35.00000  117.00000
   59    63    64    40.00000  115.04500
   59    63    65    60.00000  120.94000
   59    63    68    60.00000  120.94000
   59    83    70    58.35000  112.70000
   59    83    49    58.35000  112.70000
   59    83    93    50.00000  109.50000
   63    59    60    45.00000  109.38400
   63    65    66    60.00000  120.94000
   63    65    68    10.00000   60.00500
   63    65    69    50.00000  109.50000
   63    68    65    10.00000   60.00500
   63    68    73    60.00000  120.94000
   63    68    77    60.00000  120.94000
   65    63    64    37.50000  117.20000
   65    66    67    45.00000  109.38400
   65    66    70    70.00000  112.37300
   65    66    72    50.00000  109.50000
   65    68    73    60.00000  120.94000
   65    68    77    60.00000  120.94000
   65    69    81    83.00000  116.90000
   66    70    71    37.50000  110.70000
   66    70    83    58.35000  112.70000
   66    70    84    58.35000  112.70000
   66    72    88    83.00000  116.90000
   70    66    67    37.50000  110.70000
   70    83    49    58.35000  112.70000
   70    83    93    50.00000  109.50000
   70    84    85    37.50000  110.70000
   70    84    86    37.50000  110.70000
   70    84    87    37.50000  110.70000
   83    59    60    37.50000  110.70000
   83    59    63    70.00000  112.37300
   83    70    71    37.50000  110.70000
   83    49    50    37.50000  110.70000
   83    93    94    55.00000  108.50000
   49    33    34    37.50000  110.70000
   49    33    38    70.00000  112.02700
   49    45    46    58.35000  112.70000
   93    83    49    50.00000  109.50000
   84    70    71    37.50000  110.70000
   84    70    83    58.35000  112.70000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   72    66    67    35.00000  109.50000
   72    66    70    50.00000  109.50000
   72    88    89    83.00000  123.40000
   72    88    95    81.00000  111.40000
   88    95    96    35.00000  109.50000
   88    95    97    35.00000  109.50000
   88    95   101    63.00000  111.10000
   95    88    89    80.00000  120.40000
   95   101   102    37.50000  110.70000
   95   101   103    37.50000  110.70000
   95   101   108    58.35000  112.70000
   97    95    96    33.00000  107.80000
  101    95    96    37.50000  110.70000
  101    95    97    37.50000  110.70000
  101   108   109    37.50000  110.70000
  101   108   110    37.50000  110.70000
  101   108   111    37.50000  110.70000
  103   101   102    33.00000  107.80000
  108   101   102    37.50000  110.70000
  108   101   103    37.50000  110.70000
  110   108   109    33.00000  107.80000
  111   108   109    33.00000  107.80000
  111   108   110    33.00000  107.80000
   68    63    64    37.50000  117.20000
   68    63    65    10.00000   60.00500
   68    65    66    60.00000  120.94000
   68    73    74    45.00000  109.38400
   68    73    75    45.00000  109.38400
   68    73    76    45.00000  109.38400
   68    77    78    45.00000  109.38400
   68    77    79    45.00000  109.38400
   68    77    80    45.00000  109.38400
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   77    68    73    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   69    65    66    50.00000  109.50000
   69    65    68    50.00000  109.50000
   69    81    82    83.00000  123.40000
   69    81    90    81.00000  111.40000
   81    90    91    35.00000  109.50000
   81    90    92    35.00000  109.50000
   81    90    98    63.00000  111.10000
   90    81    82    80.00000  120.40000
   90    98    99    37.50000  110.70000
   90    98   100    37.50000  110.70000
   90    98   104    58.35000  112.70000
   92    90    91    33.00000  107.80000
   98    90    91    37.50000  110.70000
   98    90    92    37.50000  110.70000
   98   104   105    37.50000  110.70000
   98   104   106    37.50000  110.70000
   98   104   107    37.50000  110.70000
  100    98    99    33.00000  107.80000
  104    98    99    37.50000  110.70000
  104    98   100    37.50000  110.70000
  106   104   105    33.00000  107.80000
  107   104   105    33.00000  107.80000
  107   104   106    33.00000  107.80000
   56    53    54    70.00000  124.00000
   56    61    62    55.00000  108.50000
   58    56    57    33.00000  107.80000
   61    56    57    35.00000  109.50000
   61    56    58    35.00000  109.50000
   51    45    46    50.00000  109.50000
   51    45    49    50.00000  109.50000
   41    38    39    70.00000  124.00000
   43    41    42    33.00000  107.80000
   44    41    42    33.00000  107.80000
   44    41    43    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
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   49    45    51    52  -0.11600  1.0 1.0
   49    45    51    52  -0.09450 -1.0 2.0
   49    45    51    52   0.21250  1.0 3.0
   49    83    93    94  -0.11600  1.0 1.0
   49    83    93    94  -0.09450 -1.0 2.0
   49    83    93    94   0.21250  1.0 3.0
   93    83    49    33   0.86500  1.0 1.0
   93    83    49    33  -0.17500 -1.0 2.0
   93    83    49    33   0.20800  1.0 3.0
   93    83    49    45   0.86500  1.0 1.0
   93    83    49    45  -0.17500 -1.0 2.0
   93    83    49    45   0.20800  1.0 3.0
   93    83    49    50   0.23400  1.0 3.0
   84    70    83    59   0.56750  1.0 1.0
   84    70    83    59  -0.07550 -1.0 2.0
   84    70    83    59   0.20000  1.0 3.0
   84    70    83    49   0.56750  1.0 1.0
   84    70    83    49  -0.07550 -1.0 2.0
   84    70    83    49   0.20000  1.0 3.0
   84    70    83    93   0.86500  1.0 1.0
   84    70    83    93  -0.17500 -1.0 2.0
   84    70    83    93   0.20800  1.0 3.0
   72    66    70    71   0.23400  1.0 3.0
   72    66    70    83   0.62750  1.0 1.0
   72    66    70    83  -0.30950 -1.0 2.0
   72    66    70    83   0.27300  1.0 3.0
   72    66    70    84   0.62750  1.0 1.0
   72    66    70    84  -0.30950 -1.0 2.0
   72    66    70    84   0.27300  1.0 3.0
   72    88    95    96   0.00000  1.0 1.0
   72    88    95    97   0.00000  1.0 1.0
   72    88    95   101   0.36750  1.0 3.0
   88    95   101   102  -0.11250  1.0 3.0
   88    95   101   103  -0.11250  1.0 3.0
   88    95   101   108  -0.95700  1.0 1.0
   88    95   101   108  -0.18200 -1.0 2.0
   88    95   101   108   0.29450  1.0 3.0
   89    88    95    96   0.00000  1.0 1.0
   89    88    95    97   0.00000  1.0 1.0
   89    88    95   101   0.30150 -1.0 2.0
   95   101   108   109   0.15000  1.0 3.0
   95   101   108   110   0.15000  1.0 3.0
   95   101   108   111   0.15000  1.0 3.0
   96    95   101   102   0.15000  1.0 3.0
   96    95   101   103   0.15000  1.0 3.0
   96    95   101   108   0.15000  1.0 3.0
   97    95   101   102   0.15000  1.0 3.0
   97    95   101   103   0.15000  1.0 3.0
   97    95   101   108   0.15000  1.0 3.0
  102   101   108   109   0.15000  1.0 3.0
  102   101   108   110   0.15000  1.0 3.0
  102   101   108   111   0.15000  1.0 3.0
  103   101   108   109   0.15000  1.0 3.0
  103   101   108   110   0.15000  1.0 3.0
  103   101   108   111   0.15000  1.0 3.0
   68    63   -65    66   0.07850  1.0 1.0
   68    63   -65    66  -0.03950 -1.0 2.0
   68    63   -65    66   0.67350  1.0 3.0
   68    63   -65    69  -0.26800  1.0 1.0
   68    63   -65    69   0.69150 -1.0 2.0
   68    63   -65    69  -0.48750  1.0 3.0
   68    65    66    67   0.15000  1.0 3.0
   68    65    66    70   0.07850  1.0 1.0
   68    65    66    70  -0.03950 -1.0 2.0
   68    65    66    70   0.67350  1.0 3.0
   68    65    66    72  -0.26800  1.0 1.0
   68    65    66    72   0.69150 -1.0 2.0
   68    65    66    72  -0.48750  1.0 3.0
   68    65    69    81  -0.25900  1.0 1.0
   68    65    69    81  -0.47000 -1.0 2.0
   68    65    69    81   0.11750  1.0 3.0
   73    68    77    78   0.15000  1.0 3.0
   73    68    77    79   0.15000  1.0 3.0
   73    68    77    80   0.15000  1.0 3.0
   77    68    73    74   0.15000  1.0 3.0
   77    68    73    75   0.15000  1.0 3.0
   77    68    73    76   0.15000  1.0 3.0
   69    65    66    67   0.23400  1.0 3.0
   69    65    66    70   0.62750  1.0 1.0
   69    65    66    70  -0.30950 -1.0 2.0
   69    65    66    70   0.27300  1.0 3.0
   69    65    66    72   1.11900  1.0 1.0
   69    65    66    72  -1.16350 -1.0 2.0
   69    65    66    72  -0.34150  1.0 3.0
   69    65   -68    63  -0.26800  1.0 1.0
   69    65   -68    63   0.69150 -1.0 2.0
   69    65   -68    63  -0.48750  1.0 3.0
   69    65    68    73   0.62750  1.0 1.0
   69    65    68    73  -0.30950 -1.0 2.0
   69    65    68    73   0.27300  1.0 3.0
   69    65    68    77   0.62750  1.0 1.0
   69    65    68    77  -0.30950 -1.0 2.0
   69    65    68    77   0.27300  1.0 3.0
   69    81    90    91   0.00000  1.0 1.0
   69    81    90    92   0.00000  1.0 1.0
   69    81    90    98   0.36750  1.0 3.0
   81    90    98    99  -0.11250  1.0 3.0
   81    90    98   100  -0.11250  1.0 3.0
   81    90    98   104  -0.95700  1.0 1.0
   81    90    98   104  -0.18200 -1.0 2.0
   81    90    98   104   0.29450  1.0 3.0
   82    81    90    91   0.00000  1.0 1.0
   82    81    90    92   0.00000  1.0 1.0
   82    81    90    98   0.30150 -1.0 2.0
   90    98   104   105   0.15000  1.0 3.0
   90    98   104   106   0.15000  1.0 3.0
   90    98   104   107   0.15000  1.0 3.0
   91    90    98    99   0.15000  1.0 3.0
   91    90    98   100   0.15000  1.0 3.0
   91    90    98   104   0.15000  1.0 3.0
   92    90    98    99   0.15000  1.0 3.0
   92    90    98   100   0.15000  1.0 3.0
   92    90    98   104   0.15000  1.0 3.0
   99    98   104   105   0.15000  1.0 3.0
   99    98   104   106   0.15000  1.0 3.0
   99    98   104   107   0.15000  1.0 3.0
  100    98   104   105   0.15000  1.0 3.0
  100    98   104   106   0.15000  1.0 3.0
  100    98   104   107   0.15000  1.0 3.0
   56    53    54    55   7.00000 -1.0 2.0
   56    53    54    59   7.00000 -1.0 2.0
   57    56    61    62   0.19450  1.0 3.0
   58    56    61    62   0.19450  1.0 3.0
   51    45    46    47   0.23400  1.0 3.0
   51    45    46    48   0.23400  1.0 3.0
   51    45    46    53   1.05650  1.0 1.0
   51    45    46    53   0.15600 -1.0 2.0
   51    45    46    53   0.53150  1.0 3.0
   51    45    49    33   0.86500  1.0 1.0
   51    45    49    33  -0.17500 -1.0 2.0
   51    45    49    33   0.20800  1.0 3.0
   51    45    49    83   0.86500  1.0 1.0
   51    45    49    83  -0.17500 -1.0 2.0
   51    45    49    83   0.20800  1.0 3.0
   51    45    49    50   0.23400  1.0 3.0
   41    38    39    40   7.00000 -1.0 2.0
   41    38    39    45   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    41    38    39   1.10000 -1.0 2.0
   45    40    39    38   1.10000 -1.0 2.0
   46    56    53    54   1.10000 -1.0 2.0
   59    55    54    53   1.10000 -1.0 2.0
   72    95    88    89  10.50000 -1.0 2.0
   69    90    81    82  10.50000 -1.0 2.0
END
