* LIGAND DATABASE FILE (OPLS2005)
*
001     104   107    201    331     610
    1     0 S   NP   _N1_     1    29.03967    92.99501   -18.92930
    2     1 S   H    _HN1     2     1.02831    39.38715   117.11001
    3     1 S   H    _H1_     3     1.02778    73.41671   -92.71465
    4     1 S   H    _H2_     4     1.02956   100.88599    13.36125
    5     1 S   CT   _CA1     5     1.50144   143.44628   162.20195
    6     5 S   HC   _HA1     6     1.09560   105.27828    30.71280
    7     5 S   CO3  _C1_     7     1.53876   112.15379   -89.69215
    8     7 S   O2Z  _O11     8     1.26394   115.01349   -45.57839
    9     7 S   O2Z  _O12     9     1.26219   114.93320   133.34754
   10     5 S   CT   _CB1    10     1.53043   107.38598   148.80955
   11    10 S   HC   HB11    11     1.09827   109.67552   -47.83393
   12    10 S   HC   HB12    12     1.09836   110.22448    68.75170
   13    10 S   CT   _CG1    13     1.53067   112.70697  -168.82742
   14    13 S   HC   HG11    14     1.09598   110.43152   -58.15002
   15    13 S   HC   HG12    15     1.09612   110.17741    61.23233
   16    13 S   C    _CD1    16     1.51773   111.87754  -178.25808
   17    16 S   O    _OE1    17     1.22779   123.12189    -5.78147
   18    16 S   N    _N2_    18     1.38661   111.88804   173.57486
   19    18 S   H    _HN2    19     1.01593   119.29350     3.57566
   20    18 S   CT1  _CA2    20     1.46345   122.95300  -173.28557
   21    20 S   HC   _HA2    21     1.09749   109.14827    -8.64959
   22    20 S   C    _C2_    22     1.53292   109.21102  -124.53281
   23    22 S   O    _O2_    23     1.23050   122.27395  -150.67397
   24    20 S   CT   _CB2    32     1.54044   111.43566   112.57571
   25    24 S   HC   HB21    33     1.09203   108.41357    63.88557
   26    24 S   HC   HB22    34     1.09049   109.12940  -177.58694
   27    22 S   N    _N3_    24     1.38352   113.58512    36.98551
   28    27 S   H    _HN3    25     1.01646   119.46080    -3.94362
   29    24 S   S    _SG2    35     1.82590   110.15200   -57.57630
   30    27 S   CT   _CA3    26     1.45281   123.04234   176.78953
   31    30 S   HC   HA31    27     1.09556   107.56011   -62.72203
   32    30 S   HC   HA32    28     1.09562   107.88021    53.63760
   33    29 S   CT   _C10    36     1.94500   106.17505   174.65999
   34    30 S   CO3  _C3_    29     1.52910   114.23966   175.62391
   35    34 S   O2Z  _O31    30     1.26352   116.10374    -0.03956
   36    34 S   O2Z  _O32    31     1.26440   114.39496  -180.00000
   37    33 S   CT   _C9_    37     1.69194   101.48630  -156.11388
   38    33 S   CT   _C5_    54     1.69550   107.89846    85.90182
   39    33 S   CT   _C11    98     1.58991   108.37889   -36.73530
   40    39 S   HC   _H4_    99     1.09316   106.65449    63.98910
   41    37 S   CO4  _C13    38     1.58504   113.21458    41.91531
   42    41 S   O    _O36    39     1.23692   121.10115    54.09225
   43    38 S   CT   _C4_    55     1.57071   114.25911    15.90056
   44    43 S   HC   _H8_    56     1.09490   112.16859   -72.59697
   45    43 S   HC   _H9_    57     1.09587   111.02369   168.36545
   46    43 S   HC   _H10    58     1.08987   114.54314    50.04958
   47    38 S   CT   _C25    59     1.59841   113.62667  -104.66904
   48    47 S   HC   _H7_    60     1.08772   109.58699   -52.07094
   49    37 S   CT   _C24    94     1.55042   113.19522   155.97189
   50    49 S   HC   _H29    95     1.08850   114.13155    66.04886
   51    49 S   HC   _H30    96     1.09316   111.82075   -57.80677
   52    49 S   HC   _H31    97     1.09116   112.09141  -173.42633
   53    39 S   CO3  _C12   100     1.56007   127.06089  -178.02523
   54    53 S   O2Z  _O34   101     1.26644   114.97037   171.94577
   55    53 S   O2Z  _O33   102     1.25983   116.80181    -9.56411
   56    39 S   OH   _O35   103     1.43696   111.28606   -47.55710
   57    56 S   HO   _H15   104     0.97216   108.15778   -71.82795
   58    41 S   CT   _C14    40     1.52307   122.03781  -133.67138
   59    58 S   HC   _H16    41     1.09655   107.40574   142.97157
   60    58 S   HC   _H17    42     1.09368   107.78541  -101.77597
   61    47 S   C5BC _C26    61     1.50954   116.48925  -170.81346
   62    47 S   OH   _O42    69     1.42828   110.19044    64.03441
   63    62 S   HO   _H35    70     0.97275   107.51173  -171.37049
   64    58 S   CT   _C15    43     1.50572   112.65079    22.81439
   65    64 S   HC   _H5_    44     1.10230   104.64434    63.43508
   66    61 S   C5BC _C27    62     1.42570   128.26840   -87.49559
   67    66 S   HA   _H32    63     1.08093   127.32987     1.51025
   68    64 S   CT   _C16    45     1.54325   112.74368   -53.24783
   69    66 S   C5A  _C28    64     1.37442   106.67625  -178.60956
   70    69 S   HA   _H33    65     1.08022   133.81951  -179.66545
   71    37 S   CT   _C8_    46     1.57608   107.34567   -82.16256
   72    71 S   HC   _H3_    47     1.09159   104.12700    45.49804
   73    69 S   OA   _O41    66     1.35656   110.48680     0.78559
   74    68 S   CT   _C17    71     1.55526    97.00774  -172.28449
   75    74 S   HC   _H6_    72     1.09800   109.61963   -71.14015
   76    68 S   CT   _C23    89     1.55467   113.05117   -57.26311
   77    76 S   HC   _H26    90     1.08991   112.66408    46.64374
   78    76 S   HC   _H27    91     1.09352   111.27465   -72.20719
   79    71 S   CT   _C7_    48     1.53058   112.76956   -65.13479
   80    79 S   HC   _H13    49     1.09139   112.56572   -87.66856
   81    79 S   HC   _H14    50     1.09732   108.40085   155.63390
   82    61 S   C5A  _C29    67     1.38274   126.74085    95.62827
   83    82 S   HA   _H34    68     1.08090   133.30153    -1.53276
   84    74 S   OS   _O37    73     1.45718   104.05645    42.78566
   85    74 S   CT   _C21    83     1.52668   117.77526   161.90446
   86    85 S   HC   _H24    84     1.09391   110.60454    46.28259
   87    85 S   HC   _H25    85     1.09709   110.12038   -72.99605
   88    76 S   OH   _O40    92     1.41864   112.72640   168.55723
   89    88 S   HO   _H28    93     0.97219   107.27778   178.07858
   90    79 S   CT   _C6_    51     1.53040   114.34589    35.26866
   91    90 S   HC   _H11    52     1.09710   105.87511   152.92373
   92    90 S   HC   _H12    53     1.09257   109.65998   -95.16418
   93    64 S   CT   _C18    74     1.53291   120.50011  -178.87395
   94    85 S   CO3  _C22    86     1.53476   115.66531   166.55439
   95    94 S   O2Z  _O39    87     1.26089   117.01257    -9.24461
   96    94 S   O2Z  _O38    88     1.26601   113.91304   171.35607
   97    93 S   CT   _C19    75     1.52876   115.78821    30.58679
   98    97 S   HC   _H18    76     1.09634   110.52332   172.90063
   99    97 S   HC   _H19    77     1.09182   112.57120    54.75092
  100    97 S   HC   _H20    78     1.09499   111.51765   -66.74682
  101    93 S   CT   _C20    79     1.53514   111.17888   -93.74381
  102   101 S   HC   _H21    80     1.09615   110.79907  -175.80021
  103   101 S   HC   _H22    81     1.09480   111.52883    63.15433
  104   101 S   HC   _H23    82     1.09618   111.19840   -58.21623
  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  13   5   4   3
  31   2   1   1  26  24  12   5  15   6  11   4   3   2  14   6
   8   3   2   1   4   2   1   1   1  12   5   4  10   4   1  22
   8   6   4  21   4   2  16   6   2  16   7   8   3   2   5   4
   3   1   1  13   6   4   3   1   1   2   1   1   8   2   1   1
   7   3   2   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    71    90    38    43    47    49    39    40    53    56  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    42    58    68    71    72    79    90    91    92    38    43    44    45    46    47    48    61    62    49    50    51    52    39    40    53    54    55    56    57  
   35    36  
   36  
    0  
   41    42    58    59    60    64    68    71    72    79    80    81    90    38    43    47    74    76    49    50    51    52    39    40    53    56  
   43    44    45    46    47    48    61    66    82    62    63    49    39    40    53    56    41    71    79    80    81    90    91    92  
   40    53    54    55    56    57    41    43    47    49    71    90  
   53    54    55    56    57  
   42    58    59    60    64    65    68    71    72    79    93    49    50    51    52  
   58    59    60    64    71    49  
   44    45    46    47    48    61    62    79    90    91    92  
   45    46    47    90  
   46    47    90  
   47    90  
   48    61    66    67    69    73    82    83    62    63    79    90    91    92  
   61    66    82    62    63    90  
   50    51    52    58    68    71    72    79  
   51    52    71  
   52    71  
   71  
   54    55    56    57  
   55    56  
   56  
   57  
    0  
   59    60    64    65    68    71    74    84    93    97   101    76  
   60    64    65    68    93  
   64    65    68    93  
   66    67    69    70    73    82    83    62    63    90  
   63    66    82    90  
    0  
   65    68    71    72    79    74    75    84    93    97    98    99   100   101   102   103   104    85    76    77    78    88  
   68    71    74    84    93    97   101    76  
   67    69    70    73    82    83  
   69    70    73    82  
   71    72    79    80    81    90    74    75    84    93    97   101    85    86    87    94    76    77    78    88    89  
   70    73    82    83  
   73    82  
   72    79    80    81    90    91    92    74    75    84    93    85    76    77    78    88  
   79    80    81    90    74    76  
   82    83  
   75    84    93    97   101    85    86    87    94    95    96    76    77    78    88    79  
   84    93    85    86    87    94    76  
   77    78    88    89    79    84    85    93  
   78    88    89  
   88    89  
   80    81    90    91    92  
   81    90    91    92  
   90    91    92  
   83  
    0  
   93    97    98    99   100   101   102   103   104    85    86    87    94  
   86    87    94    95    96    93  
   87    94    95    96  
   94    95    96  
   89  
    0  
   91    92  
   92  
    0  
   97    98    99   100   101   102   103   104  
   95    96  
   96  
    0  
   98    99   100   101   102   103   104  
   99   100   101  
  100   101  
  101  
  102   103   104  
  103   104  
  104  
    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   0.167500   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   38   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   39   3.5000   0.0660   0.105000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.470000   1.6780   1.4800   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   3.5000   0.0660   0.320000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   55   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   56   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   57   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   60   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   61   3.5500   0.0760  -0.143000   2.0020   1.7750   0.001000000  -0.843144165
   62   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   63   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   64   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5500   0.0760  -0.154000   2.0020   1.7750   0.001000000  -0.843144165
   67   2.4200   0.0300   0.126000   1.3810   1.2100   0.030040813   0.268726247
   68   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   69   3.5500   0.0700  -0.019000   2.0020   1.7750   0.001000000  -0.843144165
   70   2.4200   0.0300   0.142000   1.3810   1.2100   0.030040813   0.268726247
   71   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.9000   0.1400  -0.190000   1.6450   1.4500   0.001000000  -0.126889456
   74   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5500   0.0700  -0.019000   2.0020   1.7750   0.001000000  -0.843144165
   83   2.4200   0.0300   0.142000   1.3810   1.2100   0.030040813   0.268726247
   84   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   85   3.5000   0.0660  -0.220000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   88   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   89   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   90   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   91   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   92   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   93   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   94   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   95   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   96   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   97   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   98   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.180000   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   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    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   268.000  1.529
   33    38   268.000  1.529
   33    39   268.000  1.529
   37    41   317.000  1.522
   37    71   268.000  1.529
   37    49   268.000  1.529
   41    42   570.000  1.229
   41    58   317.000  1.522
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    64   268.000  1.529
   64    65   340.000  1.090
   64    68   268.000  1.529
   64    93   268.000  1.529
   68    71   268.000  1.529
   68    74   268.000  1.529
   68    76   268.000  1.529
   71    72   340.000  1.090
   71    79   268.000  1.529
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    90   268.000  1.529
   90    91   340.000  1.090
   90    92   340.000  1.090
   90    38   268.000  1.529
   38    43   268.000  1.529
   38    47   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   47    48   340.000  1.090
   47    61   285.000  1.502
   47    62   320.000  1.410
   61    66   469.000  1.424
   61    82   546.000  1.367
   66    67   367.000  1.080
   66    69   546.000  1.367
   69    70   367.000  1.080
   69    73   340.000  1.360
   73    82   340.000  1.360
   82    83   367.000  1.080
   62    63   553.000  0.945
   74    75   340.000  1.090
   74    84   320.000  1.410
   74    85   268.000  1.529
   84    93   320.000  1.410
   93    97   268.000  1.529
   93   101   268.000  1.529
   97    98   340.000  1.090
   97    99   340.000  1.090
   97   100   340.000  1.090
  101   102   340.000  1.090
  101   103   340.000  1.090
  101   104   340.000  1.090
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    94   317.000  1.522
   94    95   656.000  1.250
   94    96   656.000  1.250
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    88   320.000  1.410
   88    89   553.000  0.945
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   340.000  1.090
   39    40   340.000  1.090
   39    53   317.000  1.522
   39    56   320.000  1.410
   53    54   656.000  1.250
   53    55   656.000  1.250
   56    57   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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  111.63000
   29    33    38    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    41    63.00000  111.10000
   33    37    71    58.35000  112.70000
   33    37    49    58.35000  112.70000
   33    38    90    58.35000  112.70000
   33    38    43    58.35000  112.70000
   33    38    47    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    53    70.00000  109.69300
   33    39    56    50.00000  109.50000
   37    41    42    80.00000  120.40000
   37    41    58    70.00000  116.00000
   37    71    68    58.35000  112.70000
   37    71    72    37.50000  110.70000
   37    71    79    58.35000  112.70000
   37    49    50    37.50000  110.70000
   37    49    51    37.50000  110.70000
   37    49    52    37.50000  110.70000
   41    58    59    35.00000  109.50000
   41    58    60    35.00000  109.50000
   41    58    64    63.00000  111.10000
   58    41    42    80.00000  120.40000
   58    64    65    37.50000  110.70000
   58    64    68    58.35000  112.70000
   58    64    93    58.35000  112.70000
   60    58    59    33.00000  107.80000
   64    58    59    37.50000  110.70000
   64    58    60    37.50000  110.70000
   64    68    71    58.35000  112.70000
   64    68    74    58.35000  112.70000
   64    68    76    58.35000  112.70000
   64    93    84    50.00000  109.50000
   64    93    97    58.35000  112.70000
   64    93   101    58.35000  112.70000
   68    64    65    37.50000  110.70000
   68    71    72    37.50000  110.70000
   68    71    79    58.35000  112.70000
   68    74    75    37.50000  110.70000
   68    74    84    50.00000  109.50000
   68    74    85    58.35000  112.70000
   68    76    77    37.50000  110.70000
   68    76    78    37.50000  110.70000
   68    76    88    50.00000  109.50000
   71    37    41    63.00000  111.10000
   71    79    80    37.50000  110.70000
   71    79    81    37.50000  110.70000
   71    79    90    58.35000  112.70000
   79    71    72    37.50000  110.70000
   79    90    91    37.50000  110.70000
   79    90    92    37.50000  110.70000
   79    90    38    58.35000  112.70000
   81    79    80    33.00000  107.80000
   90    79    80    37.50000  110.70000
   90    79    81    37.50000  110.70000
   90    38    43    58.35000  112.70000
   90    38    47    58.35000  112.70000
   92    90    91    33.00000  107.80000
   38    33    37    58.35000  112.70000
   38    90    91    37.50000  110.70000
   38    90    92    37.50000  110.70000
   38    43    44    37.50000  110.70000
   38    43    45    37.50000  110.70000
   38    43    46    37.50000  110.70000
   38    47    48    37.50000  110.70000
   38    47    61    70.00000  112.17500
   38    47    62    50.00000  109.50000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   47    38    43    58.35000  112.70000
   47    61    66    60.00000  130.00000
   47    61    82    60.00000  130.00000
   47    62    63    55.00000  108.50000
   61    47    48    35.00000  109.50000
   61    66    67    35.00000  127.50000
   61    66    69    70.00000  107.30000
   61    82    73    70.00000  110.60000
   61    82    83    35.00000  132.10000
   66    69    70    35.00000  132.10000
   66    69    73    70.00000  110.60000
   69    66    67    35.00000  125.70000
   69    73    82    70.00000  106.50000
   73    69    70    35.00000  113.40000
   73    82    83    35.00000  113.40000
   82    61    66    70.00000  107.30000
   62    47    48    35.00000  109.50000
   62    47    61    90.00000  112.51600
   74    68    71    58.35000  112.70000
   74    84    93    60.00000  109.50000
   74    85    86    37.50000  110.70000
   74    85    87    37.50000  110.70000
   74    85    94    70.00000  109.69300
   84    74    75    35.00000  109.50000
   84    93    97    50.00000  109.50000
   84    93   101    50.00000  109.50000
   93    64    65    37.50000  110.70000
   93    64    68    58.35000  112.70000
   93    97    98    37.50000  110.70000
   93    97    99    37.50000  110.70000
   93    97   100    37.50000  110.70000
   93   101   102    37.50000  110.70000
   93   101   103    37.50000  110.70000
   93   101   104    37.50000  110.70000
   99    97    98    33.00000  107.80000
  100    97    98    33.00000  107.80000
  100    97    99    33.00000  107.80000
  101    93    97    58.35000  112.70000
  103   101   102    33.00000  107.80000
  104   101   102    33.00000  107.80000
  104   101   103    33.00000  107.80000
   85    74    75    37.50000  110.70000
   85    74    84    50.00000  109.50000
   85    94    95    70.00000  117.00000
   85    94    96    70.00000  117.00000
   87    85    86    33.00000  107.80000
   94    85    86    35.00000  109.50000
   94    85    87    35.00000  109.50000
   96    94    95    80.00000  126.00000
   76    68    71    58.35000  112.70000
   76    68    74    58.35000  112.70000
   76    88    89    55.00000  108.50000
   78    76    77    33.00000  107.80000
   88    76    77    35.00000  109.50000
   88    76    78    35.00000  109.50000
   49    37    41    63.00000  111.10000
   49    37    71    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    33.00000  107.80000
   52    49    51    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    33    38    58.35000  112.70000
   39    53    54    70.00000  117.00000
   39    53    55    70.00000  117.00000
   39    56    57    55.00000  108.50000
   53    39    40    35.00000  109.50000
   55    53    54    80.00000  126.00000
   56    39    40    35.00000  109.50000
   56    39    53    95.00000  109.52300
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
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   93    64    68    71  -0.07550 -1.0 2.0
   93    64    68    71   0.20000  1.0 3.0
   93    64   -68    74   0.56750  1.0 1.0
   93    64   -68    74  -0.07550 -1.0 2.0
   93    64   -68    74   0.20000  1.0 3.0
   93    64    68    76   0.56750  1.0 1.0
   93    64    68    76  -0.07550 -1.0 2.0
   93    64    68    76   0.20000  1.0 3.0
   97    93   101   102   0.15000  1.0 3.0
   97    93   101   103   0.15000  1.0 3.0
   97    93   101   104   0.15000  1.0 3.0
  101    93    97    98   0.15000  1.0 3.0
  101    93    97    99   0.15000  1.0 3.0
  101    93    97   100   0.15000  1.0 3.0
   85    74    84    93   0.06250  1.0 1.0
   85    74    84    93  -0.01100 -1.0 2.0
   85    74    84    93   0.28050  1.0 3.0
   86    85    94    95   0.00000  1.0 1.0
   86    85    94    96   0.00000  1.0 1.0
   87    85    94    95   0.00000  1.0 1.0
   87    85    94    96   0.00000  1.0 1.0
   76    68    71    37   0.56750  1.0 1.0
   76    68    71    37  -0.07550 -1.0 2.0
   76    68    71    37   0.20000  1.0 3.0
   76    68    71    72   0.15000  1.0 3.0
   76    68    71    79   0.56750  1.0 1.0
   76    68    71    79  -0.07550 -1.0 2.0
   76    68    71    79   0.20000  1.0 3.0
   76    68    74    75   0.15000  1.0 3.0
   76    68    74    84   0.62750  1.0 1.0
   76    68    74    84  -0.30950 -1.0 2.0
   76    68    74    84   0.27300  1.0 3.0
   76    68    74    85   0.56750  1.0 1.0
   76    68    74    85  -0.07550 -1.0 2.0
   76    68    74    85   0.20000  1.0 3.0
   77    76    88    89   0.19450  1.0 3.0
   78    76    88    89   0.19450  1.0 3.0
   49    37    41    42   0.30150 -1.0 2.0
   49    37    41    58   0.60050  1.0 1.0
   49    37    41    58   0.05600 -1.0 2.0
   49    37    41    58   0.26150  1.0 3.0
   49    37    71    68   0.56750  1.0 1.0
   49    37    71    68  -0.07550 -1.0 2.0
   49    37    71    68   0.20000  1.0 3.0
   49    37    71    72   0.15000  1.0 3.0
   49    37    71    79   0.56750  1.0 1.0
   49    37    71    79  -0.07550 -1.0 2.0
   49    37    71    79   0.20000  1.0 3.0
   39    33    37    41  -0.95700  1.0 1.0
   39    33    37    41  -0.18200 -1.0 2.0
   39    33    37    41   0.29450  1.0 3.0
   39    33    37    71   0.56750  1.0 1.0
   39    33    37    71  -0.07550 -1.0 2.0
   39    33    37    71   0.20000  1.0 3.0
   39    33    37    49   0.56750  1.0 1.0
   39    33    37    49  -0.07550 -1.0 2.0
   39    33    37    49   0.20000  1.0 3.0
   39    33    38    90   0.56750  1.0 1.0
   39    33    38    90  -0.07550 -1.0 2.0
   39    33    38    90   0.20000  1.0 3.0
   39    33    38    43   0.56750  1.0 1.0
   39    33    38    43  -0.07550 -1.0 2.0
   39    33    38    43   0.20000  1.0 3.0
   39    33    38    47   0.56750  1.0 1.0
   39    33    38    47  -0.07550 -1.0 2.0
   39    33    38    47   0.20000  1.0 3.0
   40    39    53    54   0.00000  1.0 1.0
   40    39    53    55   0.00000  1.0 1.0
   40    39    56    57   0.19450  1.0 3.0
   53    39    56    57   0.91850  1.0 1.0
   53    39    56    57   0.57950  1.0 3.0
   56    39    53    54   0.30150 -1.0 2.0
   56    39    53    55   0.30150 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   37    58    41    42  10.50000 -1.0 2.0
   66    82    61    47   4.00000 -1.0 2.0
   69    67    66    61   1.10000 -1.0 2.0
   73    70    69    66   1.10000 -1.0 2.0
   73    83    82    61   1.10000 -1.0 2.0
   95    85    94    96  10.50000 -1.0 2.0
   54    39    53    55  10.50000 -1.0 2.0
END
