* LIGAND DATABASE FILE (OPLS2005)
*
001     115   118    231    374     701
    1     0 S   NP   _N1_     1    29.19594    91.59949   -20.17456
    2     1 S   H    _HN1     2     1.02834    23.94457   116.03932
    3     1 S   H    _H1_     3     1.02774    84.58757   -76.90068
    4     1 S   H    _H2_     4     1.02978   110.71354    30.68564
    5     1 S   CT   _CA1     5     1.50190   126.89384   169.19615
    6     5 S   HC   _HA1     6     1.09554   105.34240    38.91990
    7     5 S   CO3  _C1_     7     1.53834   112.27092   -81.53414
    8     7 S   O2Z  _O11     8     1.26368   114.95932   -41.83359
    9     7 S   O2Z  _O12     9     1.26226   114.97450   137.31572
   10     5 S   CT   _CB1    10     1.53003   107.32525   157.06323
   11    10 S   HC   HB11    11     1.09821   109.55698   -48.90590
   12    10 S   HC   HB12    12     1.09764   110.11004    67.56568
   13    10 S   CT   _CG1    13     1.53066   113.01710  -170.20909
   14    13 S   HC   HG11    14     1.09560   110.34780   -57.61832
   15    13 S   HC   HG12    15     1.09585   110.36059    61.79764
   16    13 S   C    _CD1    16     1.51784   111.57094  -177.97841
   17    16 S   O    _OE1    17     1.22780   122.99648   -15.86311
   18    16 S   N    _N2_    18     1.38620   112.00370   164.12725
   19    18 S   H    _HN2    19     1.01584   119.20757     3.23767
   20    18 S   CT1  _CA2    20     1.46353   123.02036  -173.16962
   21    20 S   HC   _HA2    21     1.09727   109.28803   -16.14715
   22    20 S   C    _C2_    22     1.53273   108.72301  -132.25571
   23    22 S   O    _O2_    23     1.23012   122.19546  -146.67245
   24    20 S   CT   _CB2    32     1.53677   111.11977   105.47960
   25    24 S   HC   HB21    33     1.09458   109.18667    60.08044
   26    24 S   HC   HB22    34     1.09503   110.77155   178.47210
   27    22 S   N    _N3_    24     1.38495   113.34577    40.73407
   28    27 S   H    _HN3    25     1.01537   118.88721    -0.59050
   29    24 S   S    _SG2    35     1.82821   111.28599   -61.57476
   30    27 S   CT   _CA3    26     1.45443   123.40677   175.09384
   31    30 S   HC   HA31    27     1.09527   109.17520    25.43862
   32    30 S   HC   HA32    28     1.09494   107.13561   142.43225
   33    29 S   CT   _C9_    36     1.83982   100.69749   153.24987
   34    33 S   HC   _H4_    37     1.09591   108.23205   -11.49973
   35    30 S   CO3  _C3_    29     1.52930   113.16791   -97.99612
   36    35 S   O2Z  _O31    30     1.26398   115.42994   -44.00186
   37    35 S   O2Z  _O32    31     1.26360   114.96740   136.94622
   38    33 S   CT   _C10    38     1.53387   107.06011   101.34619
   39    38 S   HC   _H17    39     1.09514   112.41186    60.53203
   40    38 S   HC   _H18    40     1.09668   110.89543   -59.98824
   41    38 S   HC   _H19    41     1.09443   111.22297  -178.38930
   42    33 S   CT   _C8_    42     1.57489   114.42724  -130.58278
   43    42 S   CT   _C7_    43     1.56156   114.28843   -76.09122
   44    43 S   HC   _H15    44     1.09668   109.02889   -54.91521
   45    43 S   HC   _H16    45     1.09793   108.47566  -166.60750
   46    42 S   CT   _C11   104     1.57873   113.09686    54.25094
   47    46 S   HC   _H20   105     1.09551   109.62020   -61.79968
   48    42 S   OH   _O33   114     1.44978   105.73045   168.81618
   49    48 S   HO   _H27   115     0.97158   108.60998    72.77918
   50    43 S   CT   _C6_    46     1.53428   116.76644    69.35294
   51    50 S   HC   _H13    47     1.09579   109.49597   -78.66395
   52    50 S   HC   _H14    48     1.09158   108.73695    38.06096
   53    46 S   CT   _C12   106     1.53914   112.99050   179.56931
   54    53 S   HC   _H21   107     1.09475   111.66549   -55.50414
   55    53 S   HC   _H22   108     1.09393   111.49123    66.02908
   56    53 S   HC   _H23   109     1.09567   110.79040  -175.46521
   57    46 S   CT   _C13   110     1.53831   113.09524    57.41222
   58    57 S   HC   _H24   111     1.09480   111.70888    60.37856
   59    57 S   HC   _H25   112     1.09135   111.98041   -61.23859
   60    57 S   HC   _H26   113     1.09608   110.51769  -179.88297
   61    50 S   CT   _C5_    49     1.55450   113.91770   159.51251
   62    61 S   HC   _H3_    50     1.09744   107.42865   -54.47616
   63    61 S   CT   _C14    51     1.55862   110.15567  -172.63356
   64    63 S   HC   _H5_    52     1.10088   107.06979   -58.73502
   65    61 S   CT   _C4_   100     1.53147   110.20001    62.85437
   66    65 S   HC   _H10   101     1.09485   111.24787    69.62079
   67    65 S   HC   _H11   102     1.09366   111.89587   -51.20335
   68    65 S   HC   _H12   103     1.09153   111.32566  -169.01776
   69    63 S   CT   _C15    53     1.55926   111.92532    58.19723
   70    69 S   HC   _H28    54     1.09574   112.03813    28.89058
   71    69 S   HC   _H29    55     1.09573   109.98510   -90.79656
   72    69 S   CT   _C16    56     1.53248   107.47106   149.07302
   73    72 S   HC   _H30    57     1.09482   111.28608   130.68369
   74    72 S   HC   _H31    58     1.09575   110.51003  -109.93976
   75    72 S   CT   _C17    59     1.51999   103.70872     9.78942
   76    75 S   HC   _H6_    60     1.10342   106.00772    77.86008
   77    75 S   CT   _C22    61     1.53341   117.84178  -163.11100
   78    77 S   HC   _H8_    62     1.09595   109.23232    60.76470
   79    77 S   CT   _C23    63     1.53685   110.78744   -57.59095
   80    79 S   HC   _H36    64     1.09673   109.04167    74.29052
   81    79 S   HC   _H37    65     1.09715   110.61818   -42.85091
   82    77 S   CT   _C21    81     1.55325   109.57839  -179.21242
   83    82 S   HC   _H7_    82     1.10234   105.85589    65.71805
   84    79 S   CM   _C24    66     1.49517   113.69089  -164.34511
   85    84 S   HC   _H38    67     1.08757   115.70861  -166.45252
   86    82 S   CT   _C20    83     1.54959   112.32496   -48.76004
   87    86 S   HC   _H34    84     1.09382   110.64837   -74.19024
   88    86 S   HC   _H35    85     1.09590   109.66806   168.98431
   89    84 S   CM   _C25    68     1.34441   124.69870    13.34634
   90    86 S   CT   _C19    86     1.53887   113.92464    47.97413
   91    90 S   HC   _H32    87     1.09766   108.72363    68.32511
   92    90 S   HC   _H33    88     1.09295   107.99931  -176.72888
   93    89 S   CT   _C30    69     1.51176   119.97706  -178.83769
   94    93 S   HC   _H43    70     1.09785   111.60669    -7.24451
   95    93 S   HC   _H44    71     1.09740   109.60891   108.41948
   96    63 S   CT   _C18    89     1.56122   119.68352   178.52064
   97    93 S   CT   _C29    72     1.52584   111.90179  -129.33917
   98    97 S   HC   _H9_    73     1.09694   109.72540    68.55422
   99    96 S   CT   _C32    90     1.54744   110.87037   -44.79687
  100    99 S   HC   _H49    91     1.09465   112.35346   -46.96728
  101    99 S   HC   _H50    92     1.09310   112.77969  -167.65830
  102    99 S   HC   _H51    93     1.09473   110.95990    72.84511
  103    97 S   CT   _C28    74     1.52543   111.17396   -53.38087
  104   103 S   HC   _H41    75     1.09693   110.18961   -66.92800
  105   103 S   HC   _H42    76     1.09706   109.56972   177.63802
  106    97 S   OH   _O34    98     1.42434   108.63687  -173.89995
  107   106 S   HO   _H45    99     0.97246   107.51678  -179.64946
  108   103 S   CT   _C27    77     1.52814   111.23914    56.21856
  109   108 S   HC   _H39    78     1.09862   107.78282    67.05307
  110   108 S   HC   _H40    79     1.09653   108.16622  -178.38772
  111    89 S   CT   _C26    80     1.53509   122.88364     1.49279
  112   111 S   CT   _C31    94     1.54769   107.99310  -107.87678
  113   112 S   HC   _H46    95     1.09480   111.68075  -171.48193
  114   112 S   HC   _H47    96     1.09485   111.80024    67.50974
  115   112 S   HC   _H48    97     1.09516   112.35759   -52.45564
  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  10   5   4   3
  16   8   2   1   1   7   3   2   1  19  15   7   6  12   9   4
   1  12   5   4   7   3   2   1   3   2   1   1  15   8  23   9
   5   2   1   1  11   6   5  11   5   4  19   7  18   9  11   5
   4  20   8   9   3  11   6   5  15   8   3   2  12   6   5   4
  10   6   3   2   1   1   9   6   5   2   1   7   3   2   4   3
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    42    43    46    48  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    50    46    47    53    57    48    49  
   38    39    40    41    42    43    46    48  
   36    37  
   37  
    0  
   39    40    41    42    43    46    48  
   40    41    42  
   41    42  
   42  
   43    44    45    50    51    52    61    46    47    53    54    55    56    57    58    59    60    48    49  
   44    45    50    51    52    61    62    63    65    46    47    53    57    48    49  
   45    50    51    52    61    46    48  
   50    51    52    61    46    48  
   47    53    54    55    56    57    58    59    60    48    49    50  
   53    54    55    56    57    58    59    60    48  
   49    50    53    57  
    0  
   51    52    61    62    63    64    69    96    65    66    67    68  
   52    61    62    63    65  
   61    62    63    65  
   54    55    56    57    58    59    60  
   55    56    57  
   56    57  
   57  
   58    59    60  
   59    60  
   60  
    0  
   62    63    64    69    70    71    72    75    90    96    99    65    66    67    68  
   63    64    69    96    65    66    67    68  
   64    69    70    71    72    73    74    75    76    77    86    90    91    92    96    99   100   101   102    65    66    67    68  
   69    70    71    72    75    90    96    99    65  
   66    67    68    69    96  
   67    68  
   68  
    0  
   70    71    72    73    74    75    76    77    90    96    99  
   71    72    73    74    75    96  
   72    73    74    75    96  
   73    74    75    76    77    78    79    82    90    96    99  
   74    75    76    77    96  
   75    76    77    96  
   76    77    78    79    80    81    84   111    82    83    86    90    91    92    96    99   100   101   102  
   77    78    79    82    90    96    99  
   78    79    80    81    84    85    89   108   111    82    83    86    87    88    90    96    99   112  
   79    80    81    84   111    82    83    86    96  
   80    81    84    85    89    93   111    82    83    86    96  
   81    84    85    89    82  
   84    85    89    82  
   83    86    87    88    90    91    92    96   112   113   114   115    84    89    93   103   108   109   110   111  
   86    87    88    90   112    89   108   111  
   85    89    93    94    95    97   108   111   112  
   89    93   111  
   87    88    90    91    92    96    99   112    89   108   111  
   88    90    91    92    96   111  
   90    91    92    96   111  
   93    94    95    97    98   103   108   109   110   111   112   113   114   115   106  
   91    92    96    99   100   101   102   111  
   92    96    99  
   96    99  
   94    95    97    98   103   104   105   108   111   112   106   107  
   95    97    98   103   111   106  
   97    98   103   111   106  
   99   100   101   102  
   98   103   104   105   108   109   110   111   106   107  
  103   104   105   108   106   107  
  100   101   102  
  101   102  
  102  
    0  
  104   105   108   109   110   111   112   106   107  
  105   108   109   110   111   106  
  108   109   110   111   106  
  107   108  
    0  
  109   110   111   112   113   114   115  
  110   111   112  
  111   112  
  112   113   114   115  
  113   114   115  
  114   115  
  115  
    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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   43   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   49   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   50   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   85   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   86   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   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  -0.120000   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   97   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   98   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   99   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  100   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  101   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  102   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  103   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
  104   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  105   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  106   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
  107   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
  108   3.5000   0.0660  -0.120000   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
  112   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  113   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  114   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  115   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   268.000  1.529
   33    42   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   268.000  1.529
   42    46   268.000  1.529
   42    48   320.000  1.410
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    50   268.000  1.529
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    61   268.000  1.529
   61    62   340.000  1.090
   61    63   268.000  1.529
   61    65   268.000  1.529
   63    64   340.000  1.090
   63    69   268.000  1.529
   63    96   268.000  1.529
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    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   340.000  1.090
   75    77   268.000  1.529
   75    96   268.000  1.529
   77    78   340.000  1.090
   77    79   268.000  1.529
   77    82   268.000  1.529
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    84   317.000  1.510
   84    85   340.000  1.080
   84    89   549.000  1.340
   89    93   317.000  1.510
   89   111   317.000  1.510
   93    94   340.000  1.090
   93    95   340.000  1.090
   93    97   268.000  1.529
   97    98   340.000  1.090
   97   103   268.000  1.529
   97   106   320.000  1.410
  103   104   340.000  1.090
  103   105   340.000  1.090
  103   108   268.000  1.529
  108   109   340.000  1.090
  108   110   340.000  1.090
  108   111   268.000  1.529
  111    82   268.000  1.529
  111   112   268.000  1.529
   82    83   340.000  1.090
   82    86   268.000  1.529
   86    87   340.000  1.090
   86    88   340.000  1.090
   86    90   268.000  1.529
   90    91   340.000  1.090
   90    92   340.000  1.090
   90    96   268.000  1.529
   96    99   268.000  1.529
   99   100   340.000  1.090
   99   101   340.000  1.090
   99   102   340.000  1.090
  112   113   340.000  1.090
  112   114   340.000  1.090
  112   115   340.000  1.090
  106   107   553.000  0.945
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   46    47   340.000  1.090
   46    53   268.000  1.529
   46    57   268.000  1.529
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   340.000  1.090
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   340.000  1.090
   48    49   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    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  111.63000
   29    33    42    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    58.35000  112.70000
   33    42    46    58.35000  112.70000
   33    42    48    50.00000  109.50000
   38    33    34    37.50000  110.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    34    37.50000  110.70000
   42    33    38    58.35000  112.70000
   42    43    44    37.50000  110.70000
   42    43    45    37.50000  110.70000
   42    43    50    58.35000  112.70000
   42    46    47    37.50000  110.70000
   42    46    53    58.35000  112.70000
   42    46    57    58.35000  112.70000
   42    48    49    55.00000  108.50000
   43    50    51    37.50000  110.70000
   43    50    52    37.50000  110.70000
   43    50    61    58.35000  112.70000
   45    43    44    33.00000  107.80000
   50    43    44    37.50000  110.70000
   50    43    45    37.50000  110.70000
   50    61    62    37.50000  110.70000
   50    61    63    58.35000  112.70000
   50    61    65    58.35000  112.70000
   52    50    51    33.00000  107.80000
   61    50    51    37.50000  110.70000
   61    50    52    37.50000  110.70000
   61    63    64    37.50000  110.70000
   61    63    69    58.35000  112.70000
   61    63    96    58.35000  112.70000
   61    65    66    37.50000  110.70000
   61    65    67    37.50000  110.70000
   61    65    68    37.50000  110.70000
   63    61    62    37.50000  110.70000
   63    69    70    37.50000  110.70000
   63    69    71    37.50000  110.70000
   63    69    72    58.35000  112.70000
   63    96    75    58.35000  112.70000
   63    96    90    58.35000  112.70000
   63    96    99    58.35000  112.70000
   69    63    64    37.50000  110.70000
   69    72    73    37.50000  110.70000
   69    72    74    37.50000  110.70000
   69    72    75    58.35000  112.70000
   71    69    70    33.00000  107.80000
   72    69    70    37.50000  110.70000
   72    69    71    37.50000  110.70000
   72    75    76    37.50000  110.70000
   72    75    77    58.35000  112.70000
   72    75    96    58.35000  112.70000
   74    72    73    33.00000  107.80000
   75    72    73    37.50000  110.70000
   75    72    74    37.50000  110.70000
   75    77    78    37.50000  110.70000
   75    77    79    58.35000  112.70000
   75    77    82    58.35000  112.70000
   75    96    90    58.35000  112.70000
   75    96    99    58.35000  112.70000
   77    75    76    37.50000  110.70000
   77    79    80    37.50000  110.70000
   77    79    81    37.50000  110.70000
   77    79    84    70.00000  112.02700
   77    82   111    58.35000  112.70000
   77    82    83    37.50000  110.70000
   77    82    86    58.35000  112.70000
   79    77    78    37.50000  110.70000
   79    84    85    35.00000  117.00000
   79    84    89    70.00000  124.00000
   81    79    80    33.00000  107.80000
   84    79    80    35.00000  109.50000
   84    79    81    35.00000  109.50000
   84    89    93    70.00000  124.00000
   84    89   111    70.00000  124.00000
   89    84    85    35.00000  120.00000
   89    93    94    35.00000  109.50000
   89    93    95    35.00000  109.50000
   89    93    97    70.00000  112.02700
   89   111   108    70.00000  112.02700
   89   111    82    70.00000  112.02700
   89   111   112    70.00000  112.02700
   93    97    98    37.50000  110.70000
   93    97   103    58.35000  112.70000
   93    97   106    50.00000  109.50000
   95    93    94    33.00000  107.80000
   97    93    94    37.50000  110.70000
   97    93    95    37.50000  110.70000
   97   103   104    37.50000  110.70000
   97   103   105    37.50000  110.70000
   97   103   108    58.35000  112.70000
   97   106   107    55.00000  108.50000
  103    97    98    37.50000  110.70000
  103   108   109    37.50000  110.70000
  103   108   110    37.50000  110.70000
  103   108   111    58.35000  112.70000
  105   103   104    33.00000  107.80000
  108   103   104    37.50000  110.70000
  108   103   105    37.50000  110.70000
  108   111    82    58.35000  112.70000
  108   111   112    58.35000  112.70000
  110   108   109    33.00000  107.80000
  111    89    93    65.00000  117.92700
  111   108   109    37.50000  110.70000
  111   108   110    37.50000  110.70000
  111    82    83    37.50000  110.70000
  111    82    86    58.35000  112.70000
  111   112   113    37.50000  110.70000
  111   112   114    37.50000  110.70000
  111   112   115    37.50000  110.70000
   82    77    78    37.50000  110.70000
   82    77    79    58.35000  112.70000
   82    86    87    37.50000  110.70000
   82    86    88    37.50000  110.70000
   82    86    90    58.35000  112.70000
   86    82    83    37.50000  110.70000
   86    90    91    37.50000  110.70000
   86    90    92    37.50000  110.70000
   86    90    96    58.35000  112.70000
   88    86    87    33.00000  107.80000
   90    86    87    37.50000  110.70000
   90    86    88    37.50000  110.70000
   90    96    99    58.35000  112.70000
   92    90    91    33.00000  107.80000
   96    63    64    37.50000  110.70000
   96    63    69    58.35000  112.70000
   96    75    76    37.50000  110.70000
   96    75    77    58.35000  112.70000
   96    90    91    37.50000  110.70000
   96    90    92    37.50000  110.70000
   96    99   100    37.50000  110.70000
   96    99   101    37.50000  110.70000
   96    99   102    37.50000  110.70000
  101    99   100    33.00000  107.80000
  102    99   100    33.00000  107.80000
  102    99   101    33.00000  107.80000
  112   111    82    58.35000  112.70000
  114   112   113    33.00000  107.80000
  115   112   113    33.00000  107.80000
  115   112   114    33.00000  107.80000
  106    97    98    35.00000  109.50000
  106    97   103    50.00000  109.50000
   65    61    62    37.50000  110.70000
   65    61    63    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   46    42    43    58.35000  112.70000
   46    53    54    37.50000  110.70000
   46    53    55    37.50000  110.70000
   46    53    56    37.50000  110.70000
   46    57    58    37.50000  110.70000
   46    57    59    37.50000  110.70000
   46    57    60    37.50000  110.70000
   53    46    47    37.50000  110.70000
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    33.00000  107.80000
   57    46    47    37.50000  110.70000
   57    46    53    58.35000  112.70000
   59    57    58    33.00000  107.80000
   60    57    58    33.00000  107.80000
   60    57    59    33.00000  107.80000
   48    42    43    50.00000  109.50000
   48    42    46    50.00000  109.50000
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
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   89   111   -82    77   0.11100  1.0 3.0
   89   111    82    83   0.15000  1.0 3.0
   89   111    82    86   0.34400  1.0 1.0
   89   111    82    86   0.09450 -1.0 2.0
   89   111    82    86   0.11100  1.0 3.0
   89   111   112   113   0.15000  1.0 3.0
   89   111   112   114   0.15000  1.0 3.0
   89   111   112   115   0.15000  1.0 3.0
   93    89   111   108   0.46850  1.0 1.0
   93    89   111   108   0.08550 -1.0 2.0
   93    89   111   108   0.09800  1.0 3.0
   93    89   111    82   0.46850  1.0 1.0
   93    89   111    82   0.08550 -1.0 2.0
   93    89   111    82   0.09800  1.0 3.0
   93    89   111   112   0.46850  1.0 1.0
   93    89   111   112   0.08550 -1.0 2.0
   93    89   111   112   0.09800  1.0 3.0
   93    97   103   104   0.15000  1.0 3.0
   93    97   103   105   0.15000  1.0 3.0
   93    97  -103   108   0.56750  1.0 1.0
   93    97  -103   108  -0.07550 -1.0 2.0
   93    97  -103   108   0.20000  1.0 3.0
   93    97   106   107  -0.11600  1.0 1.0
   93    97   106   107  -0.09450 -1.0 2.0
   93    97   106   107   0.21250  1.0 3.0
   94    93    97    98   0.15000  1.0 3.0
   94    93    97   103   0.15000  1.0 3.0
   94    93    97   106   0.23400  1.0 3.0
   95    93    97    98   0.15000  1.0 3.0
   95    93    97   103   0.15000  1.0 3.0
   95    93    97   106   0.23400  1.0 3.0
   97   103   108   109   0.15000  1.0 3.0
   97   103   108   110   0.15000  1.0 3.0
   97   103   108   111   0.56750  1.0 1.0
   97   103   108   111  -0.07550 -1.0 2.0
   97   103   108   111   0.20000  1.0 3.0
   98    97   103   104   0.15000  1.0 3.0
   98    97   103   105   0.15000  1.0 3.0
   98    97   103   108   0.15000  1.0 3.0
   98    97   106   107   0.19450  1.0 3.0
  103    97   106   107  -0.11600  1.0 1.0
  103    97   106   107  -0.09450 -1.0 2.0
  103    97   106   107   0.21250  1.0 3.0
  103   108  -111    89   0.34400  1.0 1.0
  103   108  -111    89   0.09450 -1.0 2.0
  103   108  -111    89   0.11100  1.0 3.0
  103   108   111    82   0.56750  1.0 1.0
  103   108   111    82  -0.07550 -1.0 2.0
  103   108   111    82   0.20000  1.0 3.0
  103   108   111   112   0.56750  1.0 1.0
  103   108   111   112  -0.07550 -1.0 2.0
  103   108   111   112   0.20000  1.0 3.0
  104   103   108   109   0.15000  1.0 3.0
  104   103   108   110   0.15000  1.0 3.0
  104   103   108   111   0.15000  1.0 3.0
  105   103   108   109   0.15000  1.0 3.0
  105   103   108   110   0.15000  1.0 3.0
  105   103   108   111   0.15000  1.0 3.0
  108   111    82    77   0.56750  1.0 1.0
  108   111    82    77  -0.07550 -1.0 2.0
  108   111    82    77   0.20000  1.0 3.0
  108   111    82    83   0.15000  1.0 3.0
  108   111    82    86   0.56750  1.0 1.0
  108   111    82    86  -0.07550 -1.0 2.0
  108   111    82    86   0.20000  1.0 3.0
  108   111   112   113   0.15000  1.0 3.0
  108   111   112   114   0.15000  1.0 3.0
  108   111   112   115   0.15000  1.0 3.0
  109   108   111    89   0.15000  1.0 3.0
  109   108   111    82   0.15000  1.0 3.0
  109   108   111   112   0.15000  1.0 3.0
  110   108   111    89   0.15000  1.0 3.0
  110   108   111    82   0.15000  1.0 3.0
  110   108   111   112   0.15000  1.0 3.0
  111    89    93    94   0.34800  1.0 3.0
  111    89    93    95   0.34800  1.0 3.0
  111    89   -93    97   0.46850  1.0 1.0
  111    89   -93    97   0.08550 -1.0 2.0
  111    89   -93    97   0.09800  1.0 3.0
  111    82    86    87   0.15000  1.0 3.0
  111    82    86    88   0.15000  1.0 3.0
  111    82    86    90   0.56750  1.0 1.0
  111    82    86    90  -0.07550 -1.0 2.0
  111    82    86    90   0.20000  1.0 3.0
   82    77    79    80   0.15000  1.0 3.0
   82    77    79    81   0.15000  1.0 3.0
   82    77   -79    84   0.34400  1.0 1.0
   82    77   -79    84   0.09450 -1.0 2.0
   82    77   -79    84   0.11100  1.0 3.0
   82   111   112   113   0.15000  1.0 3.0
   82   111   112   114   0.15000  1.0 3.0
   82   111   112   115   0.15000  1.0 3.0
   82    86    90    91   0.15000  1.0 3.0
   82    86    90    92   0.15000  1.0 3.0
   82    86    90    96   0.56750  1.0 1.0
   82    86    90    96  -0.07550 -1.0 2.0
   82    86    90    96   0.20000  1.0 3.0
   83    82    86    87   0.15000  1.0 3.0
   83    82    86    88   0.15000  1.0 3.0
   83    82    86    90   0.15000  1.0 3.0
   86    90    96    63   0.56750  1.0 1.0
   86    90    96    63  -0.07550 -1.0 2.0
   86    90    96    63   0.20000  1.0 3.0
   86    90   -96    75   0.56750  1.0 1.0
   86    90   -96    75  -0.07550 -1.0 2.0
   86    90   -96    75   0.20000  1.0 3.0
   86    90    96    99   0.56750  1.0 1.0
   86    90    96    99  -0.07550 -1.0 2.0
   86    90    96    99   0.20000  1.0 3.0
   87    86    90    91   0.15000  1.0 3.0
   87    86    90    92   0.15000  1.0 3.0
   87    86    90    96   0.15000  1.0 3.0
   88    86    90    91   0.15000  1.0 3.0
   88    86    90    92   0.15000  1.0 3.0
   88    86    90    96   0.15000  1.0 3.0
   90    96    99   100   0.15000  1.0 3.0
   90    96    99   101   0.15000  1.0 3.0
   90    96    99   102   0.15000  1.0 3.0
   91    90    96    63   0.15000  1.0 3.0
   91    90    96    75   0.15000  1.0 3.0
   91    90    96    99   0.15000  1.0 3.0
   92    90    96    63   0.15000  1.0 3.0
   92    90    96    75   0.15000  1.0 3.0
   92    90    96    99   0.15000  1.0 3.0
   96    63    69    70   0.15000  1.0 3.0
   96    63    69    71   0.15000  1.0 3.0
   96    63   -69    72   0.56750  1.0 1.0
   96    63   -69    72  -0.07550 -1.0 2.0
   96    63   -69    72   0.20000  1.0 3.0
   96    75    77    78   0.15000  1.0 3.0
   96    75    77    79   0.56750  1.0 1.0
   96    75    77    79  -0.07550 -1.0 2.0
   96    75    77    79   0.20000  1.0 3.0
   96    75   -77    82   0.56750  1.0 1.0
   96    75   -77    82  -0.07550 -1.0 2.0
   96    75   -77    82   0.20000  1.0 3.0
  112   111    82    77   0.56750  1.0 1.0
  112   111    82    77  -0.07550 -1.0 2.0
  112   111    82    77   0.20000  1.0 3.0
  112   111    82    83   0.15000  1.0 3.0
  112   111    82    86   0.56750  1.0 1.0
  112   111    82    86  -0.07550 -1.0 2.0
  112   111    82    86   0.20000  1.0 3.0
  106    97   103   104   0.23400  1.0 3.0
  106    97   103   105   0.23400  1.0 3.0
  106    97   103   108   0.86500  1.0 1.0
  106    97   103   108  -0.17500 -1.0 2.0
  106    97   103   108   0.20800  1.0 3.0
   65    61    63    64   0.15000  1.0 3.0
   65    61    63    69   0.56750  1.0 1.0
   65    61    63    69  -0.07550 -1.0 2.0
   65    61    63    69   0.20000  1.0 3.0
   65    61    63    96   0.56750  1.0 1.0
   65    61    63    96  -0.07550 -1.0 2.0
   65    61    63    96   0.20000  1.0 3.0
   46    42    43    44   0.15000  1.0 3.0
   46    42    43    45   0.15000  1.0 3.0
   46    42    43    50   0.56750  1.0 1.0
   46    42    43    50  -0.07550 -1.0 2.0
   46    42    43    50   0.20000  1.0 3.0
   46    42    48    49  -0.11600  1.0 1.0
   46    42    48    49  -0.09450 -1.0 2.0
   46    42    48    49   0.21250  1.0 3.0
   47    46    53    54   0.15000  1.0 3.0
   47    46    53    55   0.15000  1.0 3.0
   47    46    53    56   0.15000  1.0 3.0
   47    46    57    58   0.15000  1.0 3.0
   47    46    57    59   0.15000  1.0 3.0
   47    46    57    60   0.15000  1.0 3.0
   53    46    57    58   0.15000  1.0 3.0
   53    46    57    59   0.15000  1.0 3.0
   53    46    57    60   0.15000  1.0 3.0
   57    46    53    54   0.15000  1.0 3.0
   57    46    53    55   0.15000  1.0 3.0
   57    46    53    56   0.15000  1.0 3.0
   48    42    43    44   0.23400  1.0 3.0
   48    42    43    45   0.23400  1.0 3.0
   48    42    43    50   0.86500  1.0 1.0
   48    42    43    50  -0.17500 -1.0 2.0
   48    42    43    50   0.20800  1.0 3.0
   48    42    46    47   0.23400  1.0 3.0
   48    42    46    53   0.86500  1.0 1.0
   48    42    46    53  -0.17500 -1.0 2.0
   48    42    46    53   0.20800  1.0 3.0
   48    42    46    57   0.86500  1.0 1.0
   48    42    46    57  -0.17500 -1.0 2.0
   48    42    46    57   0.20800  1.0 3.0
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
   79    85    84    89   1.10000 -1.0 2.0
   93   111    89    84   1.10000 -1.0 2.0
END
