* LIGAND DATABASE FILE (OPLS2005)
*
001     112   115    219    348     648
    1     0 S   NP   _N1_     1    29.27152    92.87080   -25.66602
    2     1 S   H    _HN1     2     1.02780   118.73541   -82.04536
    3     1 S   H    _H1_     3     1.02953    83.69254    25.47814
    4     1 S   H    _H2_     4     1.02826    23.44379  -149.56556
    5     1 S   CT   _CA1     5     1.50151   118.88107   135.27349
    6     5 S   HC   _HA1     6     1.09573   105.17531    83.49320
    7     5 S   CO3  _C1_     7     1.53797   112.47629   -36.63445
    8     7 S   O2Z  _O11     8     1.26372   115.00514   -40.20471
    9     7 S   O2Z  _O12     9     1.26241   114.95988   138.84608
   10     5 S   CT   _CB1    10     1.53068   107.37500  -158.55817
   11    10 S   HC   HB11    11     1.09831   109.32303   -49.60120
   12    10 S   HC   HB12    12     1.09808   110.41343    66.93746
   13    10 S   CT   _CG1    13     1.53003   112.72187  -170.62072
   14    13 S   HC   HG11    14     1.09588   110.52931   -65.55562
   15    13 S   HC   HG12    15     1.09660   109.91181    53.74723
   16    13 S   C    _CD1    16     1.51793   112.22043   174.15058
   17    16 S   O    _OE1    17     1.22737   123.23653     3.62153
   18    16 S   N    _N2_    18     1.38683   111.71339  -176.56487
   19    18 S   H    _HN2    19     1.01583   119.05326     1.63387
   20    18 S   CT1  _CA2    20     1.46209   123.22127   179.51543
   21    20 S   HC   _HA2    21     1.09745   109.26457    -4.50667
   22    20 S   C    _C2_    22     1.53413   108.67490  -120.04427
   23    22 S   O    _O2_    23     1.23047   122.29052  -148.58978
   24    20 S   CT   _CB2    32     1.53414   111.75732   117.28294
   25    24 S   HC   HB21    33     1.09500   110.09065    59.31922
   26    24 S   HC   HB22    34     1.09524   109.97023   178.23786
   27    22 S   N    _N3_    24     1.38345   113.58838    38.87124
   28    27 S   H    _HN3    25     1.01628   119.50228    -3.58698
   29    24 S   S    _SG2    35     1.82661   111.26062   -61.95838
   30    27 S   CT   _CA3    26     1.45286   123.14305   176.97839
   31    30 S   HC   HA31    27     1.09552   107.52472   -63.79217
   32    30 S   HC   HA32    28     1.09559   107.94445    52.61083
   33    29 S   CT   _C17    36     1.84232   100.05638  -175.71248
   34    33 S   HC   _H7_    37     1.09532   107.75618    39.64993
   35    30 S   CO3  _C3_    29     1.52941   114.14561   174.59550
   36    35 S   O2Z  _O31    30     1.26367   116.06950    -0.81157
   37    35 S   O2Z  _O32    31     1.26431   114.40835   179.24463
   38    33 S   CT   _C18    38     1.54661   105.92568   -80.39604
   39    38 S   HC   _H8_    39     1.09493   113.45020    28.51735
   40    38 S   CO4  _C19    40     1.51430   101.07561   -88.30932
   41    40 S   O    _O35    41     1.22646   123.34104   157.23245
   42    38 S   CT   _C20   109     1.52383   113.89935   153.31438
   43    42 S   HC   _H20   110     1.09431   112.82210    61.89267
   44    42 S   HC   _H21   111     1.09455   110.68099   -59.76957
   45    42 S   HC   _H22   112     1.09577   110.11065  -179.06791
   46    40 S   CT   _C15    42     1.52979   112.78503   -23.32680
   47    46 S   CT   _C14    43     1.55115   108.41387  -122.87813
   48    47 S   HC   _H18    44     1.09943   107.58773    15.94419
   49    47 S   HC   _H19    45     1.09818   109.62691   -98.29197
   50    33 S   CT   _C16    59     1.56670   118.57153   164.60588
   51    50 S   HC   _H6_    60     1.10217   101.29643  -172.98387
   52    46 S   OH   _O36   107     1.41544   107.36859   116.70049
   53    52 S   HO   _H23   108     0.97314   108.09417    63.37455
   54    47 S   CM   _C13    46     1.51797   119.85111   136.74456
   55    54 S   CM   _C12    47     1.34505   125.20302    27.91603
   56    55 S   HC   _H17    48     1.08870   118.39778  -178.69359
   57    54 S   CT   _C21   102     1.50988   115.11056  -151.04534
   58    57 S   HC   _H24   103     1.09510   112.26909   179.90935
   59    57 S   HC   _H25   104     1.09526   110.18594    59.40547
   60    55 S   CT   _C11    49     1.50822   125.21097     5.91712
   61    60 S   HC   _H5_    50     1.09260   105.08302    46.19120
   62    57 S   OH   _O37   105     1.42115   109.27561   -60.17965
   63    62 S   HO   _H26   106     0.97226   107.02665   179.28536
   64    60 S   C3T  _C22    51     1.51643   111.91581   164.01026
   65    64 S   HC   _H9_    52     1.08767   111.21932    48.41871
   66    64 S   C3T  _C23    53     1.51097   116.11968  -176.23875
   67    66 S   CT   _C8_    54     1.51915   114.53201    -3.09996
   68    67 S   HC   _H3_    55     1.09703   107.68547  -164.69634
   69    64 S   C3T  _C24    80     1.51681   125.59002  -103.79665
   70    66 S   OS   _O38    89     1.45336   113.99685  -134.43235
   71    67 S   CT   _C9_    56     1.56714   112.30155   -44.05280
   72    71 S   HC   _H4_    57     1.08843   103.74351   155.82632
   73    67 S   OS   _O34    67     1.44523   111.25156    78.53329
   74    69 S   CT   _C25    81     1.50896   121.96168     7.36660
   75    74 S   HC   _H27    82     1.09528   109.76634  -140.43050
   76    74 S   HC   _H28    83     1.09608   110.23867   101.25473
   77    74 S   HC   _H29    84     1.08980   114.99321   -18.24036
   78    69 S   CT   _C26    85     1.51788   115.85062   148.32616
   79    78 S   HC   _H30    86     1.09490   110.23723   152.51046
   80    78 S   HC   _H31    87     1.09497   112.68001    31.64624
   81    78 S   HC   _H32    88     1.09540   110.26590   -87.96503
   82    70 S   CO4  _C27    90     1.36754   117.59766  -148.48182
   83    82 S   O    _O39    91     1.22292   125.55469     0.67493
   84    60 S   CT   _C10    58     1.57015   115.11197   -71.63237
   85    71 S   CT   _C31    63     1.54075   108.27623   -89.39921
   86    85 S   HC   _H41    64     1.09486   111.64746    57.59083
   87    85 S   HC   _H42    65     1.09571   110.36260   -61.87846
   88    85 S   HC   _H43    66     1.09339   112.14608   178.40063
   89    73 S   CO4  _C7_    68     1.36515   117.51975   154.17662
   90    89 S   O    _O33    69     1.22333   125.91835    -4.50150
   91    82 S   CT   _C28    92     1.51018   108.91807  -179.43421
   92    91 S   HC   _H33    93     1.09581   108.15045   -59.04887
   93    91 S   HC   _H34    94     1.09583   108.15091    58.91845
   94    84 S   OH   _O40    61     1.44850   107.28503   -68.93897
   95    94 S   HO   _H40    62     0.97205   108.56536    53.91540
   96    89 S   CT   _C6_    70     1.51118   109.22847   176.19661
   97    96 S   HC   _H15    71     1.09609   109.31523   -34.37373
   98    96 S   HC   _H16    72     1.09546   107.33382    82.86911
   99    91 S   CT   _C29    95     1.52632   111.92910   179.93439
  100    99 S   HC   _H35    96     1.09664   109.94856   -58.61828
  101    99 S   HC   _H36    97     1.09664   109.94752    58.63687
  102    96 S   CT   _C5_    73     1.52783   112.67471  -156.24172
  103   102 S   HC   _H13    74     1.09631   108.72623  -170.08262
  104   102 S   HC   _H14    75     1.09615   110.48417   -52.98616
  105    99 S   CT   _C30    98     1.51985   111.51234  -180.00000
  106   105 S   HC   _H37    99     1.09469   110.99674   -60.26161
  107   105 S   HC   _H38   100     1.09469   110.99727    60.25858
  108   105 S   HC   _H39   101     1.09450   110.26793   179.98022
  109   102 S   CT   _C4_    76     1.52292   112.69631    69.56546
  110   109 S   HC   _H10    77     1.09407   111.59376   -62.04438
  111   109 S   HC   _H11    78     1.09444   110.96365    58.91450
  112   109 S   HC   _H12    79     1.09416   110.07350   178.29223
  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
  18   8   2   1   1  13   8  15   5   5   2   1   1  14  15   6
   5  15   5   3   1  11  14   5   5   3   2  15   7   1   1  19
   7  21  18   8  13  10  10   7   8   7   3   2   1   3   2   1
   1   8   4   6   4   2   1   1   8   4   9   5   4   1   1   9
   5   4   6   5   4   6   5   4   3   2   1   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    50    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    46    84    50    51    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    46    47    60    71    84    50    51    94    52    42    43    44    45  
   38    39    40    46    84    50    51    42  
   36    37  
   37  
    0  
   39    40    41    46    47    84    50    51    52    42    43    44    45  
   40    41    46    50    42    43    44    45  
   41    46    47    48    49    54    84    50    51    52    53    42    43    44    45  
   46    47    50    52    42  
   43    44    45    46    50  
   44    45  
   45  
    0  
   47    48    49    54    55    60    71    84    50    51    94    57    52    53  
   48    49    54    55    56    60    84    50    51    57    58    59    62    52    53  
   49    54    55    50    57    52  
   54    55    50    57    52  
   51    94    95    85    52    53    54    55    60    61    64    67    71    72    84  
   94    52    60    71    84  
   53    54    84  
    0  
   55    56    60    61    64    84    57    58    59    62    63  
   56    60    61    64    65    66    71    84    94    69    57    58    59    62  
   60    61    64    84    57  
   58    59    62    63    60  
   59    62    63  
   62    63  
   61    64    65    66    67    71    72    84    94    95    85    69    74    78    70  
   64    65    66    71    84    94    69  
   63  
    0  
   65    66    67    68    71    84    94    73    69    74    75    76    77    78    79    80    81    70    82  
   66    67    84    69    74    78    70  
   67    68    71    72    84    85    73    89    69    74    75    76    77    78    79    80    81    70    82    83    91  
   68    71    72    84    94    85    86    87    88    73    89    90    96    69    74    78    70    82  
   71    72    84    85    73    89    69    70  
   74    75    76    77    78    79    80    81    70    82    71    73    84  
   82    83    91    92    93    99    71    73    74    78  
   72    84    94    95    85    86    87    88    73    89  
   84    94    85    86    87    88    73  
   89    90    96    97    98   102    84    85  
   75    76    77    78    79    80    81  
   76    77    78  
   77    78  
   78  
   79    80    81  
   80    81  
   81  
    0  
   83    91    92    93    99   100   101   105  
   91    92    93    99  
   94    95    85    86    87    88  
   86    87    88    94  
   87    88  
   88  
    0  
   90    96    97    98   102   103   104   109  
   96    97    98   102  
   92    93    99   100   101   105   106   107   108  
   93    99   100   101   105  
   99   100   101   105  
   95  
    0  
   97    98   102   103   104   109   110   111   112  
   98   102   103   104   109  
  102   103   104   109  
  100   101   105   106   107   108  
  101   105   106   107   108  
  105   106   107   108  
  103   104   109   110   111   112  
  104   109   110   111   112  
  109   110   111   112  
  106   107   108  
  107   108  
  108  
    0  
  110   111   112  
  111   112  
  112  
    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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   53   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   56   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660   0.206000   1.9750   1.7500   0.005000000  -0.741685710
   67   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   69   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   70   3.0000   0.1700  -0.302500   1.7660   1.5600   0.020110767  -0.896042159
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   83   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   84   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   85   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   89   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   90   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   91   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   92   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   93   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   94   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   95   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   96   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   97   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   98   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   99   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
  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
  105   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  106   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  107   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  108   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  109   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
  110   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  111   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  112   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    50   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   268.000  1.529
   40    41   570.000  1.229
   40    46   317.000  1.522
   46    47   268.000  1.529
   46    50   268.000  1.529
   46    52   320.000  1.410
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    54   317.000  1.510
   54    55   549.000  1.340
   54    57   317.000  1.510
   55    56   340.000  1.080
   55    60   317.000  1.510
   60    61   340.000  1.090
   60    64   275.000  1.510
   60    84   268.000  1.529
   64    65   340.000  1.088
   64    66   260.000  1.509
   64    69   260.000  1.509
   66    67   275.000  1.510
   66    69   260.000  1.509
   66    70   320.000  1.410
   67    68   340.000  1.090
   67    71   268.000  1.529
   67    73   320.000  1.410
   71    72   340.000  1.090
   71    84   268.000  1.529
   71    85   268.000  1.529
   84    50   268.000  1.529
   84    94   320.000  1.410
   50    51   340.000  1.090
   94    95   553.000  0.945
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    88   340.000  1.090
   73    89   214.000  1.327
   89    90   570.000  1.229
   89    96   317.000  1.522
   96    97   340.000  1.090
   96    98   340.000  1.090
   96   102   268.000  1.529
  102   103   340.000  1.090
  102   104   340.000  1.090
  102   109   268.000  1.529
  109   110   340.000  1.090
  109   111   340.000  1.090
  109   112   340.000  1.090
   69    74   275.000  1.510
   69    78   275.000  1.510
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   70    82   214.000  1.327
   82    83   570.000  1.229
   82    91   317.000  1.522
   91    92   340.000  1.090
   91    93   340.000  1.090
   91    99   268.000  1.529
   99   100   340.000  1.090
   99   101   340.000  1.090
   99   105   268.000  1.529
  105   106   340.000  1.090
  105   107   340.000  1.090
  105   108   340.000  1.090
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    62   320.000  1.410
   62    63   553.000  0.945
   52    53   553.000  0.945
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    50    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    58.35000  112.70000
   33    50    46    58.35000  112.70000
   33    50    84    58.35000  112.70000
   33    50    51    37.50000  110.70000
   38    33    34    37.50000  110.70000
   38    40    41    80.00000  120.40000
   38    40    46    70.00000  116.00000
   38    42    43    37.50000  110.70000
   38    42    44    37.50000  110.70000
   38    42    45    37.50000  110.70000
   40    38    39    35.00000  109.50000
   40    46    47    63.00000  111.10000
   40    46    50    63.00000  111.10000
   40    46    52    90.00000  109.61100
   46    40    41    80.00000  120.40000
   46    47    48    37.50000  110.70000
   46    47    49    37.50000  110.70000
   46    47    54    70.00000  112.02700
   46    50    84    58.35000  112.70000
   46    50    51    37.50000  110.70000
   46    52    53    55.00000  108.50000
   47    54    55    70.00000  124.00000
   47    54    57    65.00000  117.92700
   49    47    48    33.00000  107.80000
   54    47    48    35.00000  109.50000
   54    47    49    35.00000  109.50000
   54    55    56    35.00000  120.00000
   54    55    60    70.00000  124.00000
   54    57    58    35.00000  109.50000
   54    57    59    35.00000  109.50000
   54    57    62    90.00000  110.39200
   55    60    61    35.00000  109.50000
   55    60    64    70.00000  112.02700
   55    60    84    70.00000  112.02700
   60    55    56    35.00000  117.00000
   60    64    65    40.00000  115.04500
   60    64    66    60.00000  120.94000
   60    64    69    60.00000  120.94000
   60    84    71    58.35000  112.70000
   60    84    50    58.35000  112.70000
   60    84    94    50.00000  109.50000
   64    60    61    45.00000  109.38400
   64    66    67    60.00000  120.94000
   64    66    69    10.00000   60.00500
   64    66    70    50.00000  109.50000
   64    69    66    10.00000   60.00500
   64    69    74    60.00000  120.94000
   64    69    78    60.00000  120.94000
   66    64    65    37.50000  117.20000
   66    67    68    45.00000  109.38400
   66    67    71    70.00000  112.37300
   66    67    73    50.00000  109.50000
   66    69    74    60.00000  120.94000
   66    69    78    60.00000  120.94000
   66    70    82    83.00000  116.90000
   67    71    72    37.50000  110.70000
   67    71    84    58.35000  112.70000
   67    71    85    58.35000  112.70000
   67    73    89    83.00000  116.90000
   71    67    68    37.50000  110.70000
   71    84    50    58.35000  112.70000
   71    84    94    50.00000  109.50000
   71    85    86    37.50000  110.70000
   71    85    87    37.50000  110.70000
   71    85    88    37.50000  110.70000
   84    60    61    37.50000  110.70000
   84    60    64    70.00000  112.37300
   84    71    72    37.50000  110.70000
   84    50    51    37.50000  110.70000
   84    94    95    55.00000  108.50000
   50    33    34    37.50000  110.70000
   50    33    38    58.35000  112.70000
   50    46    47    58.35000  112.70000
   94    84    50    50.00000  109.50000
   85    71    72    37.50000  110.70000
   85    71    84    58.35000  112.70000
   87    85    86    33.00000  107.80000
   88    85    86    33.00000  107.80000
   88    85    87    33.00000  107.80000
   73    67    68    35.00000  109.50000
   73    67    71    50.00000  109.50000
   73    89    90    83.00000  123.40000
   73    89    96    81.00000  111.40000
   89    96    97    35.00000  109.50000
   89    96    98    35.00000  109.50000
   89    96   102    63.00000  111.10000
   96    89    90    80.00000  120.40000
   96   102   103    37.50000  110.70000
   96   102   104    37.50000  110.70000
   96   102   109    58.35000  112.70000
   98    96    97    33.00000  107.80000
  102    96    97    37.50000  110.70000
  102    96    98    37.50000  110.70000
  102   109   110    37.50000  110.70000
  102   109   111    37.50000  110.70000
  102   109   112    37.50000  110.70000
  104   102   103    33.00000  107.80000
  109   102   103    37.50000  110.70000
  109   102   104    37.50000  110.70000
  111   109   110    33.00000  107.80000
  112   109   110    33.00000  107.80000
  112   109   111    33.00000  107.80000
   69    64    65    37.50000  117.20000
   69    64    66    10.00000   60.00500
   69    66    67    60.00000  120.94000
   69    74    75    45.00000  109.38400
   69    74    76    45.00000  109.38400
   69    74    77    45.00000  109.38400
   69    78    79    45.00000  109.38400
   69    78    80    45.00000  109.38400
   69    78    81    45.00000  109.38400
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   78    69    74    58.35000  112.70000
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   70    66    67    50.00000  109.50000
   70    66    69    50.00000  109.50000
   70    82    83    83.00000  123.40000
   70    82    91    81.00000  111.40000
   82    91    92    35.00000  109.50000
   82    91    93    35.00000  109.50000
   82    91    99    63.00000  111.10000
   91    82    83    80.00000  120.40000
   91    99   100    37.50000  110.70000
   91    99   101    37.50000  110.70000
   91    99   105    58.35000  112.70000
   93    91    92    33.00000  107.80000
   99    91    92    37.50000  110.70000
   99    91    93    37.50000  110.70000
   99   105   106    37.50000  110.70000
   99   105   107    37.50000  110.70000
   99   105   108    37.50000  110.70000
  101    99   100    33.00000  107.80000
  105    99   100    37.50000  110.70000
  105    99   101    37.50000  110.70000
  107   105   106    33.00000  107.80000
  108   105   106    33.00000  107.80000
  108   105   107    33.00000  107.80000
   57    54    55    70.00000  124.00000
   57    62    63    55.00000  108.50000
   59    57    58    33.00000  107.80000
   62    57    58    35.00000  109.50000
   62    57    59    35.00000  109.50000
   52    46    47    50.00000  109.50000
   52    46    50    50.00000  109.50000
   42    38    39    37.50000  110.70000
   42    38    40    63.00000  111.10000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
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   50    33   -38    40  -0.18200 -1.0 2.0
   50    33   -38    40   0.29450  1.0 3.0
   50    33    38    42   0.56750  1.0 1.0
   50    33    38    42  -0.07550 -1.0 2.0
   50    33    38    42   0.20000  1.0 3.0
   50    46    47    48   0.15000  1.0 3.0
   50    46    47    49   0.15000  1.0 3.0
   50    46    47    54   0.34400  1.0 1.0
   50    46    47    54   0.09450 -1.0 2.0
   50    46    47    54   0.11100  1.0 3.0
   50    46    52    53  -0.11600  1.0 1.0
   50    46    52    53  -0.09450 -1.0 2.0
   50    46    52    53   0.21250  1.0 3.0
   50    84    94    95  -0.11600  1.0 1.0
   50    84    94    95  -0.09450 -1.0 2.0
   50    84    94    95   0.21250  1.0 3.0
   94    84    50    33   0.86500  1.0 1.0
   94    84    50    33  -0.17500 -1.0 2.0
   94    84    50    33   0.20800  1.0 3.0
   94    84    50    46   0.86500  1.0 1.0
   94    84    50    46  -0.17500 -1.0 2.0
   94    84    50    46   0.20800  1.0 3.0
   94    84    50    51   0.23400  1.0 3.0
   85    71    84    60   0.56750  1.0 1.0
   85    71    84    60  -0.07550 -1.0 2.0
   85    71    84    60   0.20000  1.0 3.0
   85    71    84    50   0.56750  1.0 1.0
   85    71    84    50  -0.07550 -1.0 2.0
   85    71    84    50   0.20000  1.0 3.0
   85    71    84    94   0.86500  1.0 1.0
   85    71    84    94  -0.17500 -1.0 2.0
   85    71    84    94   0.20800  1.0 3.0
   73    67    71    72   0.23400  1.0 3.0
   73    67    71    84   0.62750  1.0 1.0
   73    67    71    84  -0.30950 -1.0 2.0
   73    67    71    84   0.27300  1.0 3.0
   73    67    71    85   0.62750  1.0 1.0
   73    67    71    85  -0.30950 -1.0 2.0
   73    67    71    85   0.27300  1.0 3.0
   73    89    96    97   0.00000  1.0 1.0
   73    89    96    98   0.00000  1.0 1.0
   73    89    96   102   0.36750  1.0 3.0
   89    96   102   103  -0.11250  1.0 3.0
   89    96   102   104  -0.11250  1.0 3.0
   89    96   102   109  -0.95700  1.0 1.0
   89    96   102   109  -0.18200 -1.0 2.0
   89    96   102   109   0.29450  1.0 3.0
   90    89    96    97   0.00000  1.0 1.0
   90    89    96    98   0.00000  1.0 1.0
   90    89    96   102   0.30150 -1.0 2.0
   96   102   109   110   0.15000  1.0 3.0
   96   102   109   111   0.15000  1.0 3.0
   96   102   109   112   0.15000  1.0 3.0
   97    96   102   103   0.15000  1.0 3.0
   97    96   102   104   0.15000  1.0 3.0
   97    96   102   109   0.15000  1.0 3.0
   98    96   102   103   0.15000  1.0 3.0
   98    96   102   104   0.15000  1.0 3.0
   98    96   102   109   0.15000  1.0 3.0
  103   102   109   110   0.15000  1.0 3.0
  103   102   109   111   0.15000  1.0 3.0
  103   102   109   112   0.15000  1.0 3.0
  104   102   109   110   0.15000  1.0 3.0
  104   102   109   111   0.15000  1.0 3.0
  104   102   109   112   0.15000  1.0 3.0
   69    64   -66    67   0.07850  1.0 1.0
   69    64   -66    67  -0.03950 -1.0 2.0
   69    64   -66    67   0.67350  1.0 3.0
   69    64   -66    70  -0.26800  1.0 1.0
   69    64   -66    70   0.69150 -1.0 2.0
   69    64   -66    70  -0.48750  1.0 3.0
   69    66    67    68   0.15000  1.0 3.0
   69    66    67    71   0.07850  1.0 1.0
   69    66    67    71  -0.03950 -1.0 2.0
   69    66    67    71   0.67350  1.0 3.0
   69    66    67    73  -0.26800  1.0 1.0
   69    66    67    73   0.69150 -1.0 2.0
   69    66    67    73  -0.48750  1.0 3.0
   69    66    70    82  -0.25900  1.0 1.0
   69    66    70    82  -0.47000 -1.0 2.0
   69    66    70    82   0.11750  1.0 3.0
   74    69    78    79   0.15000  1.0 3.0
   74    69    78    80   0.15000  1.0 3.0
   74    69    78    81   0.15000  1.0 3.0
   78    69    74    75   0.15000  1.0 3.0
   78    69    74    76   0.15000  1.0 3.0
   78    69    74    77   0.15000  1.0 3.0
   70    66    67    68   0.23400  1.0 3.0
   70    66    67    71   0.62750  1.0 1.0
   70    66    67    71  -0.30950 -1.0 2.0
   70    66    67    71   0.27300  1.0 3.0
   70    66    67    73   1.11900  1.0 1.0
   70    66    67    73  -1.16350 -1.0 2.0
   70    66    67    73  -0.34150  1.0 3.0
   70    66   -69    64  -0.26800  1.0 1.0
   70    66   -69    64   0.69150 -1.0 2.0
   70    66   -69    64  -0.48750  1.0 3.0
   70    66    69    74   0.62750  1.0 1.0
   70    66    69    74  -0.30950 -1.0 2.0
   70    66    69    74   0.27300  1.0 3.0
   70    66    69    78   0.62750  1.0 1.0
   70    66    69    78  -0.30950 -1.0 2.0
   70    66    69    78   0.27300  1.0 3.0
   70    82    91    92   0.00000  1.0 1.0
   70    82    91    93   0.00000  1.0 1.0
   70    82    91    99   0.36750  1.0 3.0
   82    91    99   100  -0.11250  1.0 3.0
   82    91    99   101  -0.11250  1.0 3.0
   82    91    99   105  -0.95700  1.0 1.0
   82    91    99   105  -0.18200 -1.0 2.0
   82    91    99   105   0.29450  1.0 3.0
   83    82    91    92   0.00000  1.0 1.0
   83    82    91    93   0.00000  1.0 1.0
   83    82    91    99   0.30150 -1.0 2.0
   91    99   105   106   0.15000  1.0 3.0
   91    99   105   107   0.15000  1.0 3.0
   91    99   105   108   0.15000  1.0 3.0
   92    91    99   100   0.15000  1.0 3.0
   92    91    99   101   0.15000  1.0 3.0
   92    91    99   105   0.15000  1.0 3.0
   93    91    99   100   0.15000  1.0 3.0
   93    91    99   101   0.15000  1.0 3.0
   93    91    99   105   0.15000  1.0 3.0
  100    99   105   106   0.15000  1.0 3.0
  100    99   105   107   0.15000  1.0 3.0
  100    99   105   108   0.15000  1.0 3.0
  101    99   105   106   0.15000  1.0 3.0
  101    99   105   107   0.15000  1.0 3.0
  101    99   105   108   0.15000  1.0 3.0
   57    54    55    56   7.00000 -1.0 2.0
   57    54    55    60   7.00000 -1.0 2.0
   58    57    62    63   0.19450  1.0 3.0
   59    57    62    63   0.19450  1.0 3.0
   52    46    47    48   0.23400  1.0 3.0
   52    46    47    49   0.23400  1.0 3.0
   52    46    47    54   1.05650  1.0 1.0
   52    46    47    54   0.15600 -1.0 2.0
   52    46    47    54   0.53150  1.0 3.0
   52    46    50    33   0.86500  1.0 1.0
   52    46    50    33  -0.17500 -1.0 2.0
   52    46    50    33   0.20800  1.0 3.0
   52    46    50    84   0.86500  1.0 1.0
   52    46    50    84  -0.17500 -1.0 2.0
   52    46    50    84   0.20800  1.0 3.0
   52    46    50    51   0.23400  1.0 3.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    46   0.60050  1.0 1.0
   42    38    40    46   0.05600 -1.0 2.0
   42    38    40    46   0.26150  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
   38    46    40    41  10.50000 -1.0 2.0
   47    57    54    55   1.10000 -1.0 2.0
   60    56    55    54   1.10000 -1.0 2.0
   73    96    89    90  10.50000 -1.0 2.0
   70    91    82    83  10.50000 -1.0 2.0
END
