* LIGAND DATABASE FILE (OPLS2005)
*
001     102   107    203    333     605
    1     0 S   NP   _N1_     1    28.06286    94.91918   -24.77315
    2     1 S   H    _HN1     2     1.02776   109.26691  -109.38263
    3     1 S   H    _H1_     3     1.02957    85.91311    -1.37131
    4     1 S   H    _H2_     4     1.02835    22.28779   160.30377
    5     1 S   CT   _CA1     5     1.50125   126.68646   111.10464
    6     5 S   HC   _HA1     6     1.09574   105.22106    77.05474
    7     5 S   CO3  _C1_     7     1.53792   112.37554   -43.14948
    8     7 S   O2Z  _O11     8     1.26366   114.99689   -43.63953
    9     7 S   O2Z  _O12     9     1.26237   114.93666   135.49029
   10     5 S   CT   _CB1    10     1.53100   107.42761  -165.01811
   11    10 S   HC   HB11    11     1.09826   109.35218   -50.44858
   12    10 S   HC   HB12    12     1.09816   110.41984    66.11758
   13    10 S   CT   _CG1    13     1.53011   112.65382  -171.51904
   14    13 S   HC   HG11    14     1.09595   110.48110   -64.08924
   15    13 S   HC   HG12    15     1.09656   109.92399    55.10198
   16    13 S   C    _CD1    16     1.51837   112.34621   175.48794
   17    16 S   O    _OE1    17     1.22745   123.29230    -0.17471
   18    16 S   N    _N2_    18     1.38548   111.66467   179.81977
   19    18 S   H    _HN2    19     1.01551   119.02849     4.65951
   20    18 S   CT1  _CA2    20     1.45884   122.95635   178.18727
   21    20 S   HC   _HA2    21     1.09713   108.95837    23.71673
   22    20 S   C    _C2_    22     1.52883   106.72543   -93.50683
   23    22 S   O    _O2_    23     1.23012   122.91192   -29.84229
   24    20 S   CT   _CB2    32     1.53165   112.15466   146.91494
   25    24 S   HC   HB21    33     1.09601   110.11960    54.74802
   26    24 S   HC   HB22    34     1.09449   110.04364   173.56879
   27    22 S   N    _N3_    24     1.38482   112.73047   152.80011
   28    27 S   H    _HN3    25     1.01666   120.38357    -1.21418
   29    24 S   S    _SG2    35     1.82707   111.03597   -65.86219
   30    27 S   CT   _CA3    26     1.45363   122.35077   178.74883
   31    30 S   HC   HA31    27     1.09571   107.52859   -61.87623
   32    30 S   HC   HA32    28     1.09576   107.84630    54.39744
   33    29 S   CT   _C13    36     1.85732    99.49669   170.79756
   34    33 S   HC   _H9_    37     1.09981   102.21792   -53.76597
   35    30 S   CO3  _C3_    29     1.52874   114.49531   176.38990
   36    35 S   O2Z  _O31    30     1.26312   116.13004    -0.51510
   37    35 S   O2Z  _O32    31     1.26463   114.37792   179.54158
   38    33 S   CT   _C14    38     1.57919   117.46251    61.57210
   39    38 S   OM   _O36    39     1.32538   110.36773    39.42407
   40    38 S   HC   _H10    40     1.10238   101.55753   -86.20683
   41    38 S   CT   _C15    41     1.61636   112.55339   162.32767
   42    41 S   CM   _C16    42     1.55972   113.26479   145.20771
   43    41 S   CT   _C10    55     1.57730   106.72273    27.81233
   44    43 S   HC   _H7_    56     1.10054   106.84349    60.96511
   45    41 S   CT   _C19    99     1.56838   113.60667   -97.70137
   46    45 S   HC   _H20   100     1.08816   113.64644    55.62528
   47    45 S   HC   _H21   101     1.09806   111.33924   -65.18749
   48    45 S   HC   _H22   102     1.09457   112.99153   176.87582
   49    42 S   CM   _C17    43     1.34519   124.58215    20.66327
   50    49 S   HC   _H19    44     1.08223   123.59499    -4.44801
   51    43 S   CT   _C11    57     1.54371   115.05598   -62.10576
   52    49 S   CO4  _C18    45     1.47683   120.45236   174.16931
   53    52 S   O    _O34    46     1.22648   120.51143   164.73283
   54    51 S   CO4  _C20    58     1.51969   100.96626   -91.48001
   55    54 S   O    _O38    59     1.22175   125.92660   162.97658
   56    33 S   CT   _C12    61     1.54442   109.96838  -164.74641
   57    56 S   HC   _H8_    62     1.09796   109.00640    44.56684
   58    51 S   CT   _C21    65     1.54716   110.48145   155.60164
   59    58 S   HC   _H24    66     1.09528   111.24286   -62.73591
   60    58 S   HC   _H25    67     1.09669   110.71675   177.24757
   61    58 S   HC   _H26    68     1.09480   112.77334    58.49575
   62    52 S   OS   _O35    47     1.35963   117.38459   -16.53330
   63    78 S   OS   _O39    60     1.43468   112.24883  -121.05753
   64    56 S   OH   _O37    63     1.42146   110.54884   -70.78882
   65    64 S   HO   _H23    64     0.97283   107.84227   174.20874
   66    62 S   CT   _C6_    48     1.45751   121.84294    -4.27205
   67    66 S   HC   _H4_    49     1.09901   106.76456   -78.30035
   68    42 S   C3T  _C7_    50     1.48354   116.83377  -164.24506
   69    66 S   CT   _C5_    70     1.54404   108.37892   166.04668
   70    69 S   HC   _H3_    71     1.09609   109.55989  -176.75882
   71    68 S   C3T  _C8_    51     1.51812   118.26771    12.74297
   72    71 S   HC   _H5_    52     1.07981   121.07525  -143.34740
   73    69 S   CT   _C4_    72     1.53065   110.46896    63.71505
   74    73 S   HC   _H16    73     1.09541   111.33562   -64.85751
   75    73 S   HC   _H17    74     1.09428   110.93277   176.85645
   76    73 S   HC   _H18    75     1.09439   111.22232    56.69073
   77    69 S   OS1  _O40    76     1.43303   109.35354   -54.71343
   78    71 S   CT   _C9_    53     1.48865   121.95304    14.47169
   79    78 S   HC   _H6_    54     1.09692   107.48205   121.90893
   80    68 S   O3T  _O33    69     1.43493   121.79125    80.89649
   81    77 S   CO1  _C22    77     1.43352   113.91438  -138.75199
   82    81 S   HC   _H11    78     1.09809   108.22962    54.47977
   83    81 S   CT   _C23    79     1.53434   107.33810   173.20205
   84    83 S   HC   _H12    80     1.09679   109.95630    53.93231
   85    83 S   CT   _C24    81     1.53079   111.10985   175.76289
   86    85 S   HC   _H13    82     1.09670   110.18574    73.60594
   87    83 S   OH5  _O45    97     1.42912   110.30037   -62.93904
   88    87 S   HO   _H32    98     0.97226   108.29168   -53.67480
   89    85 S   CT   _C25    83     1.53204   111.34531   -49.09925
   90    89 S   HC   _H14    84     1.09705   109.04559   -71.49783
   91    85 S   OH5  _O44    95     1.42952   109.68577  -170.51220
   92    91 S   HO   _H31    96     0.97240   108.13599    60.07325
   93    89 S   CT   _C26    85     1.53224   110.68687    49.72762
   94    93 S   HC   _H15    86     1.09837   110.93477    64.31200
   95    89 S   OH5  _O43    93     1.42595   109.71598   171.65833
   96    95 S   HO   _H30    94     0.97253   108.21783   -57.58082
   97    81 S   OS1  _O41    87     1.42691   111.45834   -66.60014
   98    93 S   CT   _C27    88     1.52963   111.58731  -174.87325
   99    98 S   HC   _H27    89     1.09501   111.01303    69.40490
  100    98 S   HC   _H28    90     1.09396   111.56984   -53.03404
  101    98 S   OH5  _O42    91     1.42519   108.99991  -171.97170
  102   101 S   HO   _H29    92     0.97245   106.99962  -178.31112
  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
  15   8   2   1   1  17   6   5  21  20  23   9   7   2   1   1
   8   4  14   6   2  12   4   9   3   6   2   1   1   9   6   1
   1  14   7   9  12   6   4   3   5   3   2   1   8   2   1   1
  13   6  12   7  13   7   4   1  12   7   3   1   9   6   3   1
   4   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    56    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    51    56    57    64  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    51    54    56    57    64    65    58    45  
   38    39    40    41    51    56    57    64  
   36    37  
   37  
    0  
   39    40    41    42    49    68    78    43    44    51    56    57    64    45    46    47    48  
   40    41    42    43    56    45  
   41    42    43    56    45  
   42    49    50    52    66    68    71    78    79    43    44    51    54    63    56    58    80    45    46    47    48  
   49    50    52    53    62    66    67    68    71    72    78    43    44    51    80    69    45    46    47    48  
   44    51    54    55    63    56    57    64    58    59    60    61    80    45    46    47    48    49    68    71    72    78    79  
   51    54    63    56    58    45    71    78    79  
   46    47    48    49    51    68    78  
   47    48  
   48  
    0  
   50    52    53    62    66    68    71    80  
   52    53    62    68  
   54    55    63    56    57    64    65    58    59    60    61    71    78    79  
   53    62    66    67    68    69  
   62    66  
   55    63    56    57    64    58    59    60    61    71    78    79  
   63    56    58    78  
   57    64    65    58    59    60    61    63    78  
   64    65    58  
   59    60    61    63    64    78  
   60    61  
   61  
    0  
   66    67    68    71    80    69    70    73    77  
   80    68    71    72    78    79  
   65  
    0  
   67    68    71    72    78    80    69    70    73    74    75    76    77    81  
   68    71    80    69    70    73    77  
   71    72    78    79    80    69    70    73    77  
   70    73    74    75    76    77    81    82    83    97    71    80  
   73    74    75    76    77    81  
   72    78    79    80  
   78    79    80  
   74    75    76    77    81  
   75    76    77  
   76    77  
   77  
   81    82    83    84    85    93    97    87  
   79    80  
   80  
    0  
   82    83    84    85    86    89    93    94    97    98    91    87    88  
   83    84    85    93    97    87  
   84    85    86    89    90    93    97    95    91    92    87    88  
   85    86    89    97    91    87    88  
   86    89    90    93    94    97    98    95    96    91    92    87    88  
   89    90    93    95    91    92    87  
   88    89    91    97  
    0  
   90    93    94    97    98    99   100   101    95    96    91    92  
   93    94    97    98    95    96    91  
   92    93    95  
    0  
   94    97    98    99   100   101   102    95    96  
   97    98    99   100   101    95  
   96    97    98  
    0  
   98    99   100   101  
   99   100   101   102  
  100   101   102  
  101   102  
  102  
    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   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   39   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   40   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   42   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   52   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   55   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   56   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   63   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   64   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   65   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   66   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   68   3.5000   0.0660   0.159700   1.9750   1.7500   0.005000000  -0.741685710
   69   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.099700   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0660   0.236500   1.9750   1.7500   0.005000000  -0.741685710
   79   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   80   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   81   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   88   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   89   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   90   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   91   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   92   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   93   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   94   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   95   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   96   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   97   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   98   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   99   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  100   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
  101   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
  102   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
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    56   268.000  1.529
   38    39   570.000  1.307
   38    40   340.000  1.090
   38    41   268.000  1.529
   41    42   317.000  1.510
   41    43   268.000  1.529
   41    45   268.000  1.529
   42    49   549.000  1.340
   42    68   305.000  1.480
   49    50   340.000  1.080
   49    52   320.000  1.462
   52    53   570.000  1.229
   52    62   214.000  1.327
   62    66   320.000  1.410
   66    67   340.000  1.090
   66    68   275.000  1.510
   66    69   268.000  1.529
   68    71   260.000  1.509
   68    80   335.000  1.432
   71    72   340.000  1.088
   71    78   275.000  1.510
   71    80   335.000  1.432
   78    79   340.000  1.090
   78    43   268.000  1.529
   78    63   320.000  1.410
   43    44   340.000  1.090
   43    51   268.000  1.529
   51    54   317.000  1.522
   51    56   268.000  1.529
   51    58   268.000  1.529
   54    55   570.000  1.229
   54    63   214.000  1.327
   56    57   340.000  1.090
   56    64   320.000  1.410
   64    65   553.000  0.945
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   340.000  1.090
   69    70   340.000  1.090
   69    73   268.000  1.529
   69    77   335.000  1.422
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   77    81   370.000  1.399
   81    82   360.000  1.097
   81    83   255.000  1.525
   81    97   370.000  1.399
   83    84   340.000  1.090
   83    85   268.000  1.529
   83    87   355.000  1.421
   85    86   340.000  1.090
   85    89   268.000  1.529
   85    91   355.000  1.421
   89    90   340.000  1.090
   89    93   268.000  1.529
   89    95   355.000  1.421
   93    94   340.000  1.090
   93    97   335.000  1.422
   93    98   268.000  1.529
   98    99   340.000  1.090
   98   100   340.000  1.090
   98   101   355.000  1.421
  101   102   580.000  0.967
   95    96   580.000  0.967
   91    92   580.000  0.967
   87    88   580.000  0.967
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   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    56    75.00000  111.63000
   33    38    39    50.00000  109.50000
   33    38    40    37.50000  110.70000
   33    38    41    58.35000  112.70000
   33    56    51    58.35000  112.70000
   33    56    57    37.50000  110.70000
   33    56    64    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    41    42    70.00000  112.02700
   38    41    43    58.35000  112.70000
   38    41    45    58.35000  112.70000
   40    38    39    45.00000  125.66300
   41    38    39    50.00000  109.50000
   41    38    40    37.50000  110.70000
   41    42    49    70.00000  124.00000
   41    42    68    65.00000  117.92700
   41    43    78    58.35000  112.70000
   41    43    44    37.50000  110.70000
   41    43    51    58.35000  112.70000
   41    45    46    37.50000  110.70000
   41    45    47    37.50000  110.70000
   41    45    48    37.50000  110.70000
   42    49    50    35.00000  120.00000
   42    49    52    65.00000  118.96000
   42    68    66    65.00000  117.55000
   42    68    71    60.00000  120.58800
   42    68    80    85.00000  114.23300
   49    52    53    80.00000  123.72100
   49    52    62    90.00000  111.29400
   52    49    50    40.00000  117.72500
   52    62    66    83.00000  116.90000
   62    52    53    83.00000  123.40000
   62    66    67    35.00000  109.50000
   62    66    68    50.00000  109.50000
   62    66    69    50.00000  109.50000
   66    68    71    60.00000  120.94000
   66    68    80    80.00000  116.47100
   66    69    70    37.50000  110.70000
   66    69    73    58.35000  112.70000
   66    69    77    95.00000  107.88500
   68    42    49    55.00000  125.06700
   68    66    67    45.00000  109.38400
   68    71    72    37.50000  117.20000
   68    71    78    60.00000  120.94000
   68    71    80    15.00000   60.43100
   68    80    71    15.00000   59.14900
   71    78    79    45.00000  109.38400
   71    78    43    70.00000  112.37300
   71    78    63    50.00000  109.50000
   78    71    72    40.00000  115.04500
   78    43    44    37.50000  110.70000
   78    43    51    58.35000  112.70000
   78    63    54    83.00000  116.90000
   43    41    42    70.00000  112.02700
   43    78    79    37.50000  110.70000
   43    51    54    63.00000  111.10000
   43    51    56    58.35000  112.70000
   43    51    58    58.35000  112.70000
   51    43    44    37.50000  110.70000
   51    54    55    80.00000  120.40000
   51    54    63    81.00000  111.40000
   51    56    57    37.50000  110.70000
   51    56    64    50.00000  109.50000
   51    58    59    37.50000  110.70000
   51    58    60    37.50000  110.70000
   51    58    61    37.50000  110.70000
   63    78    79    35.00000  109.50000
   63    78    43    50.00000  109.50000
   63    54    55    83.00000  123.40000
   56    33    34    37.50000  110.70000
   56    33    38    58.35000  112.70000
   56    51    54    63.00000  111.10000
   56    64    65    55.00000  108.50000
   64    56    57    35.00000  109.50000
   58    51    54    63.00000  111.10000
   58    51    56    58.35000  112.70000
   60    58    59    33.00000  107.80000
   61    58    59    33.00000  107.80000
   61    58    60    33.00000  107.80000
   80    68    71    15.00000   60.43100
   80    71    72    50.00000  114.27700
   80    71    78    80.00000  116.47100
   69    66    67    37.50000  110.70000
   69    66    68    70.00000  112.37300
   69    73    74    37.50000  110.70000
   69    73    75    37.50000  110.70000
   69    73    76    37.50000  110.70000
   69    77    81    90.00000  112.10700
   73    69    70    37.50000  110.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   77    69    70    55.00000  108.98800
   77    69    73    95.00000  107.88500
   77    81    82    60.00000  105.75400
   77    81    83    90.00000  109.70700
   77    81    97   110.00000  113.16000
   81    83    84    45.00000  109.54000
   81    83    85    70.00000  111.10000
   81    83    87    90.00000  109.42000
   81    97    93    90.00000  112.10700
   83    81    82    45.00000  111.65000
   83    85    86    37.50000  110.70000
   83    85    89    58.35000  112.70000
   83    85    91    90.00000  111.45300
   83    87    88    65.00000  108.53500
   85    83    84    37.50000  110.70000
   85    89    90    37.50000  110.70000
   85    89    93    58.35000  112.70000
   85    89    95    90.00000  111.45300
   85    91    92    65.00000  108.53500
   89    85    86    37.50000  110.70000
   89    93    94    37.50000  110.70000
   89    93    97    95.00000  107.88500
   89    93    98    58.35000  112.70000
   89    95    96    65.00000  108.53500
   93    89    90    37.50000  110.70000
   93    98    99    37.50000  110.70000
   93    98   100    37.50000  110.70000
   93    98   101    90.00000  111.45300
   97    81    82    60.00000  105.75400
   97    81    83    90.00000  109.70700
   97    93    94    55.00000  108.98800
   98    93    94    37.50000  110.70000
   98    93    97    95.00000  107.88500
   98   101   102    65.00000  108.53500
  100    98    99    33.00000  107.80000
  101    98    99    60.00000  109.39000
  101    98   100    60.00000  109.39000
   95    89    90    60.00000  109.39000
   95    89    93    90.00000  111.45300
   91    85    86    60.00000  109.39000
   91    85    89    90.00000  111.45300
   87    83    84    60.00000  109.39000
   87    83    85    90.00000  111.45300
   45    41    42    70.00000  112.02700
   45    41    43    58.35000  112.70000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   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
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   82    81    83    85   0.15000  1.0 3.0
   82    81    83    87   0.23400  1.0 3.0
   82    81    97    93   0.37050  1.0 3.0
   83    81    97    93   0.06250  1.0 1.0
   83    81    97    93  -0.01100 -1.0 2.0
   83    81    97    93   0.28050  1.0 3.0
   83    85    89    90   0.15000  1.0 3.0
   83    85   -89    93   0.56750  1.0 1.0
   83    85   -89    93  -0.07550 -1.0 2.0
   83    85   -89    93   0.20000  1.0 3.0
   83    85    89    95  -0.47750  1.0 1.0
   83    85    91    92   0.29150  1.0 1.0
   83    85    91    92  -0.28350 -1.0 2.0
   83    85    91    92   0.43600  1.0 3.0
   84    83    85    86   0.15000  1.0 3.0
   84    83    85    89   0.15000  1.0 3.0
   84    83    85    91   0.23400  1.0 3.0
   84    83    87    88   0.19450  1.0 3.0
   85    83    87    88   0.29150  1.0 1.0
   85    83    87    88  -0.28350 -1.0 2.0
   85    83    87    88   0.43600  1.0 3.0
   85    89    93    94   0.15000  1.0 3.0
   85    89    93    97   0.62750  1.0 1.0
   85    89    93    97  -0.30950 -1.0 2.0
   85    89    93    97   0.27300  1.0 3.0
   85    89    93    98   0.56750  1.0 1.0
   85    89    93    98  -0.07550 -1.0 2.0
   85    89    93    98   0.20000  1.0 3.0
   85    89    95    96   0.29150  1.0 1.0
   85    89    95    96  -0.28350 -1.0 2.0
   85    89    95    96   0.43600  1.0 3.0
   86    85    89    90   0.15000  1.0 3.0
   86    85    89    93   0.15000  1.0 3.0
   86    85    89    95   0.23400  1.0 3.0
   86    85    91    92   0.19450  1.0 3.0
   89    85    91    92   0.29150  1.0 1.0
   89    85    91    92  -0.28350 -1.0 2.0
   89    85    91    92   0.43600  1.0 3.0
   89    93   -97    81   0.06250  1.0 1.0
   89    93   -97    81  -0.01100 -1.0 2.0
   89    93   -97    81   0.28050  1.0 3.0
   89    93    98    99   0.15000  1.0 3.0
   89    93    98   100   0.15000  1.0 3.0
   89    93    98   101  -0.47750  1.0 1.0
   90    89    93    94   0.15000  1.0 3.0
   90    89    93    97   0.23400  1.0 3.0
   90    89    93    98   0.15000  1.0 3.0
   90    89    95    96   0.19450  1.0 3.0
   93    89    95    96   0.29150  1.0 1.0
   93    89    95    96  -0.28350 -1.0 2.0
   93    89    95    96   0.43600  1.0 3.0
   93    98   101   102   0.29150  1.0 1.0
   93    98   101   102  -0.28350 -1.0 2.0
   93    98   101   102   0.43600  1.0 3.0
   94    93    97    81   0.37050  1.0 3.0
   94    93    98    99   0.15000  1.0 3.0
   94    93    98   100   0.15000  1.0 3.0
   94    93    98   101   0.23400  1.0 3.0
   97    81    83    84   0.23400  1.0 3.0
   97    81   -83    85   0.62750  1.0 1.0
   97    81   -83    85  -0.30950 -1.0 2.0
   97    81   -83    85   0.27300  1.0 3.0
   97    81    83    87   1.51850  1.0 1.0
   97    93    98    99   0.23400  1.0 3.0
   97    93    98   100   0.23400  1.0 3.0
   97    93    98   101   1.51850  1.0 1.0
   98    93    97    81   0.06250  1.0 1.0
   98    93    97    81  -0.01100 -1.0 2.0
   98    93    97    81   0.28050  1.0 3.0
   99    98   101   102   0.19450  1.0 3.0
  100    98   101   102   0.19450  1.0 3.0
   95    89    93    94   0.23400  1.0 3.0
   95    89    93    97   1.51850  1.0 1.0
   95    89    93    98  -0.47750  1.0 1.0
   91    85    89    90   0.23400  1.0 3.0
   91    85    89    93  -0.47750  1.0 1.0
   91    85    89    95   3.77950  1.0 1.0
   87    83    85    86   0.23400  1.0 3.0
   87    83    85    89  -0.47750  1.0 1.0
   87    83    85    91   3.77950  1.0 1.0
   45    41    42    49   0.09850  1.0 1.0
   45    41    42    49   0.15250 -1.0 2.0
   45    41    42    49  -0.50650  1.0 3.0
   45    41    42    68   0.46850  1.0 1.0
   45    41    42    68   0.08550 -1.0 2.0
   45    41    42    68   0.09800  1.0 3.0
   45    41    43    78   0.56750  1.0 1.0
   45    41    43    78  -0.07550 -1.0 2.0
   45    41    43    78   0.20000  1.0 3.0
   45    41    43    44   0.15000  1.0 3.0
   45    41    43    51   0.56750  1.0 1.0
   45    41    43    51  -0.07550 -1.0 2.0
   45    41    43    51   0.20000  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
   41    68    42    49   1.10000 -1.0 2.0
   52    50    49    42   1.10000 -1.0 2.0
   49    62    52    53  10.50000 -1.0 2.0
   51    63    54    55  10.50000 -1.0 2.0
END
