* LIGAND DATABASE FILE (OPLS2005)
*
001     100   103    198    318     593
    1     0 S   NP   _N1_     1    28.13546    95.23948   -25.82432
    2     1 S   H    _HN1     2     1.02835    21.72217   168.17392
    3     1 S   H    _H1_     3     1.02777   114.81564  -116.08085
    4     1 S   H    _H2_     4     1.02956    85.38403    -7.99836
    5     1 S   CT   _CA1     5     1.50147   121.62861   103.15051
    6     5 S   HC   _HA1     6     1.09577   105.18498    80.20850
    7     5 S   CO3  _C1_     7     1.53763   112.32941   -39.91504
    8     7 S   O2Z  _O11     8     1.26366   114.98843   -44.28561
    9     7 S   O2Z  _O12     9     1.26231   114.91974   134.66281
   10     5 S   CT   _CB1    10     1.53084   107.40466  -161.94186
   11    10 S   HC   HB11    11     1.09831   109.24691   -50.56755
   12    10 S   HC   HB12    12     1.09814   110.46639    65.95657
   13    10 S   CT   _CG1    13     1.53042   112.72168  -171.63360
   14    13 S   HC   HG11    14     1.09590   110.52775   -65.95103
   15    13 S   HC   HG12    15     1.09661   109.88074    53.26550
   16    13 S   C    _CD1    16     1.51862   112.23030   173.57178
   17    16 S   O    _OE1    17     1.22770   123.25557     2.84180
   18    16 S   N    _N2_    18     1.38578   111.81318  -177.03720
   19    18 S   H    _HN2    19     1.01560   119.09086     3.47930
   20    18 S   CT1  _CA2    20     1.45805   122.73119   177.22752
   21    20 S   HC   _HA2    21     1.09732   108.85050    26.65343
   22    20 S   C    _C2_    22     1.52981   107.04988   -90.37516
   23    22 S   O    _O2_    23     1.22976   123.09199   -26.63165
   24    20 S   CT   _CB2    32     1.53186   112.41414   149.92471
   25    24 S   HC   HB21    33     1.09555   110.04632    54.16774
   26    24 S   HC   HB22    34     1.09525   110.03484   173.10164
   27    22 S   N    _N3_    24     1.38505   112.52776   156.16539
   28    27 S   H    _HN3    25     1.01654   120.33370    -2.42511
   29    24 S   S    _SG2    35     1.82546   111.32346   -66.63121
   30    27 S   CT   _CA3    26     1.45354   122.52355   178.47890
   31    30 S   HC   HA31    27     1.09566   107.87765   -54.42909
   32    30 S   HC   HA32    28     1.09560   107.55935    61.92540
   33    29 S   CT   _C16    36     1.84999   100.00976  -169.68237
   34    33 S   HC   _H3_    37     1.09295   101.73238    56.59725
   35    30 S   CO3  _C3_    29     1.52895   114.28848  -176.35385
   36    35 S   O2Z  _O31    30     1.26341   116.04656     0.56855
   37    35 S   O2Z  _O32    31     1.26432   114.41871  -179.49101
   38    33 S   CM   _C4_    38     1.52433   110.28512   171.60534
   39    33 S   CT   _C12    62     1.53600   113.00811   -57.19470
   40    39 S   HC   _H39    63     1.09772   108.11403   -38.30929
   41    39 S   HC   _H40    64     1.09426   107.34030    76.25295
   42    38 S   CT   _C15    39     1.51304   112.43915  -117.54832
   43    42 S   HC   _H45    40     1.09906   109.38209    24.22469
   44    38 S   CMA  _C6_    98     1.35724   124.75391    64.41918
   45    44 S   OM   _O26    99     1.26009   133.28564    -0.36691
   46    44 S   HC   _H31   100     1.09067   112.64123   178.82981
   47    42 S   CO4  _C5_    41     1.52155   114.54794   138.67250
   48    47 S   O    _O27    42     1.22570   124.52823   -49.97394
   49    47 S   CT   _C9_    43     1.50222   112.19992   134.21178
   50    49 S   HC   _H33    44     1.09429   108.08519    95.13263
   51    49 S   HC   _H34    45     1.09326   109.97389  -143.46445
   52    49 S   CT   _C23    46     1.52872   101.86294   -23.45174
   53    42 S   CT   _C19    47     1.54774   118.15424   -98.56621
   54    53 S   HC   _H49    48     1.10035   106.28814   135.87584
   55    52 S   CT   _C28    92     1.52789   111.35235   156.34853
   56    55 S   HC   _H63    93     1.09491   111.28163   174.95609
   57    55 S   HC   _H64    94     1.09620   110.61960    57.12365
   58    55 S   HC   _H65    95     1.09467   111.74030   -63.44944
   59    52 S   OH   _O29    96     1.42816   108.42566   -85.07023
   60    59 S   HO   _H66    97     0.97231   108.35411   -62.77435
   61    53 S   CT   _C14    49     1.54676   118.65520    15.14683
   62    61 S   HC   _H43    50     1.09949   104.96990   177.92010
   63    61 S   HC   _H44    51     1.09700   109.69453   -70.57357
   64    61 S   CT   _C21    52     1.56411   121.43193    57.19823
   65    64 S   CT   _C10    53     1.55694   106.03960   152.43630
   66    65 S   HC   _H35    54     1.09832   110.95855    39.72754
   67    65 S   HC   _H36    55     1.09555   112.79426   -80.60736
   68    64 S   CT   _C27    88     1.53748   112.52682    34.71794
   69    68 S   HC   _H60    89     1.08933   113.03981   -56.74904
   70    68 S   HC   _H61    90     1.09453   111.98720  -177.63653
   71    68 S   HC   _H62    91     1.09634   110.67132    62.49348
   72    65 S   CT   _C11    56     1.51652   104.97653   157.76863
   73    72 S   HC   _H37    57     1.09331   109.24542    76.26973
   74    72 S   HC   _H38    58     1.09514   110.39099  -164.79823
   75    72 S   CT   _C22    59     1.53344   103.26375   -43.75310
   76    64 S   CT   _C18    60     1.57896   113.38741   -97.25974
   77    76 S   HC   _H48    61     1.09848   106.33746   -21.48763
   78    75 S   CT   _C20    65     1.54047   114.49718   163.66513
   79    78 S   HC   _H50    66     1.09571   110.03729  -163.83757
   80    78 S   CT   _C13    67     1.52051   102.21917    83.11581
   81    80 S   HC   _H41    68     1.09739   110.32743   -79.69415
   82    80 S   HC   _H42    69     1.09510   113.12233   159.97666
   83    78 S   CT   _C26    84     1.52335   117.62147   -39.62385
   84    83 S   HC   _H57    85     1.09487   112.02549    66.86425
   85    83 S   HC   _H58    86     1.09267   111.89767   -54.63046
   86    83 S   HC   _H59    87     1.09562   110.02310  -174.32788
   87    80 S   CT   _C17    70     1.51828   102.85610    36.90041
   88    87 S   HC   _H47    71     1.09318   110.96499  -145.19474
   89    75 S   OS   _O28    72     1.46089   105.58942   -82.04628
   90    87 S   CM   _C7_    73     1.50541   113.11355    88.77204
   91    90 S   HC   _H32    74     1.09017   114.79025   -77.60427
   92    90 S   CM   _C8_    75     1.34684   127.36412   103.34643
   93    92 S   CT   _C24    76     1.50549   120.46733   178.37490
   94    93 S   HC   _H51    77     1.09494   110.28196   119.17148
   95    93 S   HC   _H52    78     1.09497   110.19651  -121.01626
   96    93 S   HC   _H53    79     1.09513   112.42216    -0.96995
   97    92 S   CT   _C25    80     1.50238   125.01612    -2.20638
   98    97 S   HC   _H54    81     1.09478   110.11362   113.66446
   99    97 S   HC   _H55    82     1.09543   110.06301  -127.00203
  100    97 S   HC   _H56    83     1.09241   113.42267    -7.47375
  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
  16   7   2   1   1  16  14   5   4  18   8   4   1   1  10   5
  12   5   4  12  14   6   6   3   2   1   2   1  14   5   4  15
  14   7   6   7   3   2   1  11   5   4  15   7   2  12   9  12
   6   5   5   2   1   1   7   4   3  10   3   8   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    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    42    76    39    40    41    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    42    43    47    53    64    75    76    77    39    40    41    44    45    46  
   38    42    76    39    40    41    44  
   36    37  
   37  
    0  
   42    43    47    48    49    52    53    54    61    76    39    40    41    44    45    46  
   40    41    78    89    68    44    42    61    64    65    72    75    76    77  
   41    64    75    76    77  
   64    75    76    77  
   43    47    48    49    50    51    52    53    54    61    62    63    64    55    59    44    45    46  
   47    48    49    52    53    54    61    44  
   45    46    47    53  
   46  
    0  
   48    49    50    51    52    53    54    61    55    59  
   49    50    51    52    53  
   50    51    52    53    54    61    55    56    57    58    59    60  
   51    52    53    55    59  
   52    53    55    59  
   53    54    61    62    63    64    55    56    57    58    59    60  
   54    61    62    63    64    65    76    68    55    56    57    58    59    60  
   61    62    63    64    55    59  
   56    57    58    59    60    61  
   57    58    59  
   58    59  
   59  
   60    61  
    0  
   62    63    64    65    66    67    72    75    76    77    68    69    70    71  
   63    64    65    76    68  
   64    65    76    68  
   65    66    67    72    73    74    75    76    77    78    89    68    69    70    71  
   66    67    72    73    74    75    76    77    78    89    68    69    70    71  
   67    72    73    74    75    76    68  
   72    73    74    75    76    68  
   69    70    71    72    75    76    77  
   70    71    76  
   71    76  
   76  
   73    74    75    76    77    78    79    80    87    89    83  
   74    75    76    78    89  
   75    76    78    89  
   76    77    78    79    80    81    82    87    88    89    90    83    84    85    86  
   77    78    79    80    87    89    83  
   78    89  
   79    80    81    82    87    88    89    90    83    84    85    86  
   80    81    82    87    89    83    84    85    86  
   81    82    87    88    89    90    91    92    83    84    85    86  
   82    87    88    89    90    83  
   87    88    89    90    83  
   84    85    86    87    89  
   85    86  
   86  
    0  
   88    89    90    91    92    93    97  
   89    90    91    92  
   90    91    92  
   91    92    93    94    95    96    97    98    99   100  
   92    93    97  
   93    94    95    96    97    98    99   100  
   94    95    96    97    98    99   100  
   95    96    97  
   96    97  
   97  
   98    99   100  
   99   100  
  100  
    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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0760   0.437200   2.0020   1.7750   0.023028004  -0.852763146
   45   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   46   2.5000   0.0500  -0.062100   1.4250   1.2500   0.008598240   0.268726247
   47   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   60   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   76   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   88   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   89   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   90   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   91   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   92   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   93   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   94   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   95   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   96   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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
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    42   317.000  1.510
   38    44   465.000  1.376
   42    43   340.000  1.090
   42    47   317.000  1.522
   42    53   268.000  1.529
   47    48   570.000  1.229
   47    49   317.000  1.522
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   268.000  1.529
   52    55   268.000  1.529
   52    59   320.000  1.410
   53    54   340.000  1.090
   53    61   268.000  1.529
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   268.000  1.529
   64    65   268.000  1.529
   64    76   268.000  1.529
   64    68   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    72   268.000  1.529
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   268.000  1.529
   75    76   268.000  1.529
   75    78   268.000  1.529
   75    89   320.000  1.410
   76    77   340.000  1.090
   76    39   268.000  1.529
   39    40   340.000  1.090
   39    41   340.000  1.090
   78    79   340.000  1.090
   78    80   268.000  1.529
   78    83   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    87   268.000  1.529
   87    88   340.000  1.090
   87    89   320.000  1.410
   87    90   317.000  1.510
   90    91   340.000  1.080
   90    92   549.000  1.340
   92    93   317.000  1.510
   92    97   317.000  1.510
   93    94   340.000  1.090
   93    95   340.000  1.090
   93    96   340.000  1.090
   97    98   340.000  1.090
   97    99   340.000  1.090
   97   100   340.000  1.090
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   59    60   553.000  0.945
   44    45   745.000  1.250
   44    46   335.000  1.111
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    42    65.00000  117.92700
   33    38    44    70.00000  124.00000
   33    39    76    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    42    43    35.00000  109.50000
   38    42    47    70.00000  109.06800
   38    42    53    70.00000  112.02700
   38    44    45    65.00000  137.10300
   38    44    46    45.00000  105.30000
   42    47    48    80.00000  120.40000
   42    47    49    70.00000  116.00000
   42    53    52    58.35000  112.70000
   42    53    54    37.50000  110.70000
   42    53    61    58.35000  112.70000
   47    42    43    35.00000  109.50000
   47    49    50    35.00000  109.50000
   47    49    51    35.00000  109.50000
   47    49    52    63.00000  111.10000
   49    47    48    80.00000  120.40000
   49    52    53    58.35000  112.70000
   49    52    55    58.35000  112.70000
   49    52    59    50.00000  109.50000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    53    54    37.50000  110.70000
   52    53    61    58.35000  112.70000
   52    55    56    37.50000  110.70000
   52    55    57    37.50000  110.70000
   52    55    58    37.50000  110.70000
   52    59    60    55.00000  108.50000
   53    42    43    37.50000  110.70000
   53    42    47    63.00000  111.10000
   53    61    62    37.50000  110.70000
   53    61    63    37.50000  110.70000
   53    61    64    58.35000  112.70000
   61    53    54    37.50000  110.70000
   61    64    65    58.35000  112.70000
   61    64    76    58.35000  112.70000
   61    64    68    58.35000  112.70000
   63    61    62    33.00000  107.80000
   64    61    62    37.50000  110.70000
   64    61    63    37.50000  110.70000
   64    65    66    37.50000  110.70000
   64    65    67    37.50000  110.70000
   64    65    72    58.35000  112.70000
   64    76    75    58.35000  112.70000
   64    76    77    37.50000  110.70000
   64    76    39    58.35000  112.70000
   64    68    69    37.50000  110.70000
   64    68    70    37.50000  110.70000
   64    68    71    37.50000  110.70000
   65    72    73    37.50000  110.70000
   65    72    74    37.50000  110.70000
   65    72    75    58.35000  112.70000
   67    65    66    33.00000  107.80000
   72    65    66    37.50000  110.70000
   72    65    67    37.50000  110.70000
   72    75    76    58.35000  112.70000
   72    75    78    58.35000  112.70000
   72    75    89    50.00000  109.50000
   74    72    73    33.00000  107.80000
   75    72    73    37.50000  110.70000
   75    72    74    37.50000  110.70000
   75    76    77    37.50000  110.70000
   75    76    39    58.35000  112.70000
   75    78    79    37.50000  110.70000
   75    78    80    58.35000  112.70000
   75    78    83    58.35000  112.70000
   75    89    87    60.00000  109.50000
   76    64    65    58.35000  112.70000
   76    39    40    37.50000  110.70000
   76    39    41    37.50000  110.70000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    76    77    37.50000  110.70000
   41    39    40    33.00000  107.80000
   78    75    76    58.35000  112.70000
   78    80    81    37.50000  110.70000
   78    80    82    37.50000  110.70000
   78    80    87    58.35000  112.70000
   78    83    84    37.50000  110.70000
   78    83    85    37.50000  110.70000
   78    83    86    37.50000  110.70000
   80    78    79    37.50000  110.70000
   80    87    88    37.50000  110.70000
   80    87    89    50.00000  109.50000
   80    87    90    70.00000  112.02700
   82    80    81    33.00000  107.80000
   87    80    81    37.50000  110.70000
   87    80    82    37.50000  110.70000
   87    90    91    35.00000  117.00000
   87    90    92    70.00000  124.00000
   89    75    76    50.00000  109.50000
   89    75    78    50.00000  109.50000
   89    87    88    35.00000  109.50000
   90    87    88    35.00000  109.50000
   90    87    89    85.00000  110.90400
   90    92    93    70.00000  124.00000
   90    92    97    70.00000  124.00000
   92    90    91    35.00000  120.00000
   92    93    94    35.00000  109.50000
   92    93    95    35.00000  109.50000
   92    93    96    35.00000  109.50000
   92    97    98    35.00000  109.50000
   92    97    99    35.00000  109.50000
   92    97   100    35.00000  109.50000
   95    93    94    33.00000  107.80000
   96    93    94    33.00000  107.80000
   96    93    95    33.00000  107.80000
   97    92    93    65.00000  117.92700
   99    97    98    33.00000  107.80000
  100    97    98    33.00000  107.80000
  100    97    99    33.00000  107.80000
   83    78    79    37.50000  110.70000
   83    78    80    58.35000  112.70000
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   68    64    65    58.35000  112.70000
   68    64    76    58.35000  112.70000
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   55    52    53    58.35000  112.70000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   59    52    53    50.00000  109.50000
   59    52    55    50.00000  109.50000
   44    38    42    70.00000  124.00000
   46    44    45    50.00000  124.16400
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
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   59    52    55    57   0.23400  1.0 3.0
   59    52    55    58   0.23400  1.0 3.0
   44    38    42    43   0.00000  1.0 1.0
   44    38    42    47  -0.51250  1.0 1.0
   44    38    42    47  -0.88800 -1.0 2.0
   44    38    42    47   0.08850  1.0 3.0
   44    38    42    53   0.09850  1.0 1.0
   44    38    42    53   0.15250 -1.0 2.0
   44    38    42    53  -0.50650  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    42    38    44   1.10000 -1.0 2.0
   42    49    47    48  10.50000 -1.0 2.0
   87    91    90    92  15.00000 -1.0 2.0
   93    97    92    90  15.00000 -1.0 2.0
   45    46    44    38   1.10000 -1.0 2.0
END
