* LIGAND DATABASE FILE (OPLS2005)
*
001      91    92    166    244     487
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02015   104.99540     3.25768
    3     1 S   H    _H1_     3     1.02145    45.87697   104.97917
    4     1 S   H    _H2_     4     1.02121    66.85699  -101.04440
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08519   110.61667    58.77943
   26    24 S   HC   HB22    34     1.08547   109.95733   179.17291
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C17    36     1.85740    97.03060   161.87262
   34    33 S   HC   _H3_    37     1.09217    99.67370    34.41776
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CM   _C6_    38     1.54607   109.21590   -80.03182
   39    33 S   CT   _C19    70     1.56880   110.17901   145.54791
   40    39 S   HC   _H45    71     1.10085   105.89337   -37.93802
   41    38 S   CMA  _C7_    39     1.37318   123.02072   117.66543
   42    41 S   OM   _O23    40     1.27154   125.57304  -174.61486
   43    39 S   CT   _C22    72     1.53949   114.14341    76.02116
   44    43 S   HC   _H49    73     1.08561   109.24031    65.00678
   45    43 S   HC   _H50    74     1.08510   109.24914   -54.94605
   46    43 S   HC   _H51    75     1.08469   109.29129  -175.01756
   47    38 S   CM   _C11    87     1.46085   116.32023   -59.24643
   48    47 S   HC   _H34    88     1.08173   118.80403    36.94861
   49    41 S   OS   _O27    41     1.41188   110.83180     6.23583
   50    47 S   CM   _C10    89     1.33368   118.83086  -142.95560
   51    50 S   HC   _H32    90     1.08482   122.33985  -179.98022
   52    50 S   HC   _H33    91     1.08494   120.08295    -0.02798
   53    49 S   CT   _C18    42     1.43450   121.05365  -175.70044
   54    53 S   HC   _H44    43     1.09767   111.17211    45.30717
   55    53 S   CO4  _C8_    44     1.51989    99.42195   158.38932
   56    55 S   O    _O24    45     1.23075   121.83214   -89.71382
   57    53 S   CT   _C15    56     1.53838   111.92248   -79.82050
   58    57 S   HC   _H39    57     1.09717   108.18589    58.25892
   59    57 S   HC   _H40    58     1.09612   111.96338   -54.95710
   60    55 S   CM   _C5_    46     1.48719   118.45622    85.79847
   61    60 S   CM   _C4_    47     1.34050   116.74832    83.46550
   62    61 S   HC   _H31    48     1.08861   118.56011  -177.41593
   63    60 S   CT   _C14    63     1.49696   118.18857   -93.63244
   64    63 S   HC   _H37    64     1.09529   111.33508  -176.09385
   65    63 S   HC   _H38    65     1.09587   109.99152   -55.19356
   66    61 S   CT   _C13    49     1.50318   125.41412     1.14295
   67    66 S   HC   _H35    50     1.09750   112.72408    32.74063
   68    66 S   HC   _H36    51     1.09918   105.11955   146.36241
   69    63 S   OS   _O28    66     1.43874   108.07179    64.53623
   70    66 S   NT   _N22    52     1.46995   112.02989   -94.05039
   71    69 S   CO4  _C9_    67     1.36127   117.21217  -175.31508
   72    71 S   O    _O25    68     1.22635   125.03047    -3.37179
   73    70 S   CT   _C16    53     1.47775   113.32476    84.25259
   74    73 S   HC   _H41    54     1.09875   107.00281   175.53068
   75    73 S   HC   _H42    55     1.09829   110.89030    60.35562
   76    70 S   CT   _C24    59     1.46851   109.65829  -153.45427
   77    76 S   HC   _H55    60     1.09331   110.07474   179.97202
   78    76 S   HC   _H56    61     1.09257   110.28717    59.93563
   79    76 S   HC   _H57    62     1.09369   110.16350   -60.09440
   80    71 S   CT   _C20    69     1.53118   110.90005   174.64624
   81    80 S   CT   _C23    76     1.52768   113.50222    34.82474
   82    81 S   HC   _H52    77     1.08901   109.88570   180.00000
   83    81 S   HC   _H53    78     1.08946   109.87303    60.00766
   84    81 S   HC   _H54    79     1.08936   109.88967   -59.95565
   85    80 S   OS   _O29    80     1.44078   102.47364   149.37444
   86    85 S   CO4  _C12    81     1.35897   115.12326   -60.00076
   87    86 S   O    _O26    82     1.22412   126.73014     0.02798
   88    86 S   CT   _C21    83     1.49881   109.23509  -180.00000
   89    88 S   HC   _H46    84     1.09324   109.82609   -89.95903
   90    88 S   HC   _H47    85     1.09293   109.85286   148.09715
   91    88 S   HC   _H48    86     1.09363   109.29933    29.06766
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  18   7   2   1   1  13  17   8   9   3   7   3   2   1   5   3
   9   2   1   1  13   7  13   4   9   5   4  11  11   5   7   3
   2  10   4   3   5   7   8   3   6   2   1   3   2   1   1   8
   5   3   2   1   6   5   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    80    39    40    43    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    42    49    71    80    39    40    43    44    45    46    81    85    47    48    50  
   38    41    80    39    40    43    47  
   36    37  
   37  
    0  
   41    42    49    53    80    39    40    43    47    48    50    51    52  
   40    43    44    45    46    81    82    83    84    85    86    47    41    69    71    72    80  
   43    44    45    46    81    85    71    80  
   42    49    53    54    55    57    47    48    50  
   49    53    47  
   44    45    46    81    85    71    80  
   45    46    80  
   46    80  
   80  
   48    50    51    52    49  
   50    51    52  
   53    54    55    56    60    73    57    58    59  
   51    52  
   52  
    0  
   54    55    56    60    61    70    73    74    75    57    58    59    63  
   55    56    60    73    57    58    59  
   56    60    61    62    66    73    57    58    59    63    64    65    69  
   60    61    57    63  
   58    59    76    60    66    70    73    74    75  
   59    70    73    74    75  
   70    73    74    75  
   61    62    66    67    68    70    63    64    65    69    71  
   62    66    67    68    70    73    76    63    64    65    69  
   66    67    68    70    63  
   64    65    69    71    72    80    66  
   65    69    71  
   69    71  
   67    68    70    73    74    75    76    77    78    79  
   68    70    73    76  
   70    73    76  
   71    72    80    81    85  
   73    74    75    76    77    78    79  
   72    80    81    82    83    84    85    86  
   80    81    85  
   74    75    76    77    78    79  
   75    76  
   76  
   77    78    79  
   78    79  
   79  
    0  
   81    82    83    84    85    86    87    88  
   82    83    84    85    86  
   83    84    85  
   84    85  
   85  
   86    87    88    89    90    91  
   87    88    89    90    91  
   88    89    90    91  
   89    90    91  
   90    91  
   91  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   51   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   52   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   55   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.5000   0.0660  -0.120000   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   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   61   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   70   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   71   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.030000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660   0.250000   1.9750   1.7500   0.005000000  -0.741685710
   81   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   86   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   87   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   88   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   89   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   90   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   91   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   268.000  1.529
   38    41   465.000  1.376
   38    47   380.000  1.444
   41    42   745.000  1.250
   41    49   440.000  1.360
   49    53   320.000  1.410
   53    54   340.000  1.090
   53    55   317.000  1.522
   53    57   268.000  1.529
   55    56   570.000  1.229
   55    60   320.000  1.462
   60    61   549.000  1.340
   60    63   317.000  1.510
   61    62   340.000  1.080
   61    66   317.000  1.510
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    70   382.000  1.448
   70    73   382.000  1.448
   70    76   382.000  1.448
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    69   320.000  1.410
   69    71   214.000  1.327
   71    72   570.000  1.229
   71    80   317.000  1.522
   80    39   268.000  1.529
   80    81   268.000  1.529
   80    85   320.000  1.410
   39    40   340.000  1.090
   39    43   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   85    86   214.000  1.327
   86    87   570.000  1.229
   86    88   317.000  1.522
   88    89   340.000  1.090
   88    90   340.000  1.090
   88    91   340.000  1.090
   47    48   340.000  1.080
   47    50   549.000  1.340
   50    51   340.000  1.080
   50    52   340.000  1.080
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    39    75.00000  111.63000
   33    38    41    70.00000  124.00000
   33    38    47    70.00000  124.00000
   33    39    80    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    43    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    41    42    65.00000  137.10300
   38    41    49    80.00000  120.01400
   38    47    48    35.00000  120.00000
   38    47    50    70.00000  123.01800
   41    49    53    90.00000  111.18400
   49    41    42    65.00000  121.00000
   49    53    54    35.00000  109.50000
   49    53    55    90.00000  108.74100
   49    53    57    50.00000  109.50000
   53    55    56    80.00000  120.40000
   53    55    60    65.00000  118.62400
   53    57    73    58.35000  112.70000
   53    57    58    37.50000  110.70000
   53    57    59    37.50000  110.70000
   55    53    54    35.00000  109.50000
   55    60    61    65.00000  118.96000
   55    60    63    65.00000  116.34900
   60    55    56    80.00000  123.72100
   60    61    62    35.00000  120.00000
   60    61    66    70.00000  124.00000
   60    63    64    35.00000  109.50000
   60    63    65    35.00000  109.50000
   60    63    69    85.00000  110.90400
   61    66    67    35.00000  109.50000
   61    66    68    35.00000  109.50000
   61    66    70    75.00000  110.70900
   66    61    62    35.00000  117.00000
   66    70    73    51.80000  107.20000
   66    70    76    51.80000  107.20000
   68    66    67    33.00000  107.80000
   70    66    67    35.00000  109.50000
   70    66    68    35.00000  109.50000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    57    56.20000  109.47000
   70    76    77    35.00000  109.50000
   70    76    78    35.00000  109.50000
   70    76    79    35.00000  109.50000
   73    57    58    37.50000  110.70000
   73    57    59    37.50000  110.70000
   75    73    74    33.00000  107.80000
   57    53    54    37.50000  110.70000
   57    53    55    63.00000  111.10000
   57    73    74    37.50000  110.70000
   57    73    75    37.50000  110.70000
   59    57    58    33.00000  107.80000
   76    70    73    51.80000  107.20000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   63    60    61    70.00000  124.00000
   63    69    71    83.00000  116.90000
   65    63    64    33.00000  107.80000
   69    63    64    35.00000  109.50000
   69    63    65    35.00000  109.50000
   69    71    72    83.00000  123.40000
   69    71    80    81.00000  111.40000
   71    80    39    63.00000  111.10000
   71    80    81    63.00000  111.10000
   71    80    85    90.00000  108.74100
   80    71    72    80.00000  120.40000
   80    39    40    37.50000  110.70000
   80    39    43    58.35000  112.70000
   80    81    82    37.50000  110.70000
   80    81    83    37.50000  110.70000
   80    81    84    37.50000  110.70000
   80    85    86    83.00000  116.90000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   39    43    44    37.50000  110.70000
   39    43    45    37.50000  110.70000
   39    43    46    37.50000  110.70000
   43    39    40    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   81    80    39    58.35000  112.70000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   85    80    39    50.00000  109.50000
   85    80    81    50.00000  109.50000
   85    86    87    83.00000  123.40000
   85    86    88    81.00000  111.40000
   86    88    89    35.00000  109.50000
   86    88    90    35.00000  109.50000
   86    88    91    35.00000  109.50000
   88    86    87    80.00000  120.40000
   90    88    89    33.00000  107.80000
   91    88    89    33.00000  107.80000
   91    88    90    33.00000  107.80000
   47    38    41    70.00000  117.34000
   47    50    51    35.00000  120.00000
   47    50    52    35.00000  120.00000
   50    47    48    35.00000  120.00000
   52    50    51    35.00000  117.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    41   0.42700  1.0 1.0
   29    33    38    41  -0.70350 -1.0 2.0
   29    33    38    41  -0.43150  1.0 3.0
   29    33    38    47   0.42700  1.0 1.0
   29    33    38    47  -0.70350 -1.0 2.0
   29    33    38    47  -0.43150  1.0 3.0
   29    33    39    80   0.44750  1.0 1.0
   29    33    39    80  -0.17800 -1.0 2.0
   29    33    39    80   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.44750  1.0 1.0
   29    33    39    43  -0.17800 -1.0 2.0
   29    33    39    43   0.20200  1.0 3.0
   33    38    41    42   7.00000 -1.0 2.0
   33    38    41    49   7.00000 -1.0 2.0
   33    38    47    48   0.00000  1.0 1.0
   33    38    47    50  -0.18600  1.0 3.0
   33    39    43    44   0.15000  1.0 3.0
   33    39    43    45   0.15000  1.0 3.0
   33    39    43    46   0.15000  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    47   0.00000  1.0 1.0
   34    33    39    80   0.15000  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    43   0.15000  1.0 3.0
   38    33    39    80   0.34400  1.0 1.0
   38    33    39    80   0.09450 -1.0 2.0
   38    33    39    80   0.11100  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    43   0.34400  1.0 1.0
   38    33    39    43   0.09450 -1.0 2.0
   38    33    39    43   0.11100  1.0 3.0
   38    41    49    53  -2.26850  1.0 1.0
   38    41    49    53   3.39050 -1.0 2.0
   38    47    50    51   7.00000 -1.0 2.0
   38    47    50    52   7.00000 -1.0 2.0
   41    38    47    48  -0.18600  1.0 3.0
   41    38    47    50   0.28850  1.0 1.0
   41    38    47    50   2.61350 -1.0 2.0
   41    38    47    50   0.78400  1.0 3.0
   41    49    53    54   0.08050  1.0 3.0
   41    49    53    55  -0.48150  1.0 1.0
   41    49    53    55   0.09250 -1.0 2.0
   41    49    53    55  -0.12850  1.0 3.0
   41    49    53    57  -0.46850  1.0 1.0
   41    49    53    57   0.09300 -1.0 2.0
   41    49    53    57  -0.12850  1.0 3.0
   42    41    49    53   2.00000 -1.0 2.0
   49    53    55    56   0.30150 -1.0 2.0
   49    53    55    60   0.65300  1.0 1.0
   49    53    55    60  -0.03850 -1.0 2.0
   49    53    55    60   0.33900  1.0 3.0
   49    53    57    73   0.62750  1.0 1.0
   49    53    57    73  -0.30950 -1.0 2.0
   49    53    57    73   0.27300  1.0 3.0
   49    53    57    58   0.23400  1.0 3.0
   49    53    57    59   0.23400  1.0 3.0
   53    55    60    61  -0.33500  1.0 1.0
   53    55    60    61   1.06600 -1.0 2.0
   53    55    60    61  -0.14000  1.0 3.0
   53    55    60    63   0.25700  1.0 1.0
   53    55    60    63   0.66200 -1.0 2.0
   53    55    60    63   0.04450  1.0 3.0
   54    53    55    56   0.00000  1.0 1.0
   54    53    55    60   0.00000  1.0 1.0
   54    53    57    73   0.15000  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.15000  1.0 3.0
   55    53    57    73  -0.95700  1.0 1.0
   55    53    57    73  -0.18200 -1.0 2.0
   55    53    57    73   0.29450  1.0 3.0
   55    53    57    58  -0.11250  1.0 3.0
   55    53    57    59  -0.11250  1.0 3.0
   55    60    61    62   7.00000 -1.0 2.0
   55    60    61    66   7.00000 -1.0 2.0
   55    60    63    64   0.15000  1.0 3.0
   55    60    63    65   0.15000  1.0 3.0
   55    60    63    69   0.09700  1.0 1.0
   55    60    63    69   0.15600 -1.0 2.0
   55    60    63    69  -0.50800  1.0 3.0
   56    55    60    61   1.00000 -1.0 2.0
   56    55    60    63  -0.64400  1.0 1.0
   56    55    60    63   0.26850 -1.0 2.0
   60    61    66    67   0.00000  1.0 1.0
   60    61    66    68   0.00000  1.0 1.0
   60    61    66    70   0.90200  1.0 1.0
   60    61    66    70   0.57900 -1.0 2.0
   60    61    66    70  -0.62100  1.0 3.0
   60    63    69    71  -0.82050  1.0 1.0
   60    63    69    71   0.00600 -1.0 2.0
   60    63    69    71   0.04400  1.0 3.0
   61    60    63    64   0.00000  1.0 1.0
   61    60    63    65   0.00000  1.0 1.0
   61    60    63    69   0.39000  1.0 1.0
   61    60    63    69  -0.05800 -1.0 2.0
   61    60    63    69  -0.55150  1.0 3.0
   61    66    70    73  -0.60800  1.0 1.0
   61    66    70    73   1.10050 -1.0 2.0
   61    66    70    73   0.47000  1.0 3.0
   61    66    70    76  -0.60800  1.0 1.0
   61    66    70    76   1.10050 -1.0 2.0
   61    66    70    76   0.47000  1.0 3.0
   62    61    66    67   0.33100  1.0 3.0
   62    61    66    68   0.33100  1.0 3.0
   62    61    66    70   0.00000  1.0 1.0
   66    70    73    74   0.28000  1.0 3.0
   66    70    73    75   0.28000  1.0 3.0
   66    70    73    57   0.23450  1.0 1.0
   66    70    73    57   0.02050 -1.0 2.0
   66    70    73    57   0.25250  1.0 3.0
   66    70    76    77   0.28000  1.0 3.0
   66    70    76    78   0.28000  1.0 3.0
   66    70    76    79   0.28000  1.0 3.0
   67    66    70    73   0.28000  1.0 3.0
   67    66    70    76   0.28000  1.0 3.0
   68    66    70    73   0.28000  1.0 3.0
   68    66    70    76   0.28000  1.0 3.0
   70    73    57    53   1.53400  1.0 1.0
   70    73    57    53  -0.09950 -1.0 2.0
   70    73    57    53   0.05700  1.0 3.0
   70    73    57    58   0.15000  1.0 3.0
   70    73    57    59   0.15000  1.0 3.0
   73    70    76    77   0.28000  1.0 3.0
   73    70    76    78   0.28000  1.0 3.0
   73    70    76    79   0.28000  1.0 3.0
   74    73    57    53   0.15000  1.0 3.0
   74    73    57    58   0.15000  1.0 3.0
   74    73    57    59   0.15000  1.0 3.0
   75    73    57    53   0.15000  1.0 3.0
   75    73    57    58   0.15000  1.0 3.0
   75    73    57    59   0.15000  1.0 3.0
   57    53    55    56   0.30150 -1.0 2.0
   57    53    55    60   0.65300  1.0 1.0
   57    53    55    60  -0.03850 -1.0 2.0
   57    53    55    60   0.33900  1.0 3.0
   76    70    73    74   0.28000  1.0 3.0
   76    70    73    75   0.28000  1.0 3.0
   76    70    73    57   0.23450  1.0 1.0
   76    70    73    57   0.02050 -1.0 2.0
   76    70    73    57   0.25250  1.0 3.0
   63    60    61    62   7.00000 -1.0 2.0
   63    60    61    66   7.00000 -1.0 2.0
   63    69    71    72   3.00000 -1.0 2.0
   63    69    71    80   1.63150  1.0 1.0
   63    69    71    80   2.92000 -1.0 2.0
   64    63    69    71   0.08050  1.0 3.0
   65    63    69    71   0.08050  1.0 3.0
   69    71    80    39   0.36750  1.0 3.0
   69    71    80    81   0.36750  1.0 3.0
   69    71    80    85   0.40000  1.0 3.0
   71    80    39    33  -0.95700  1.0 1.0
   71    80    39    33  -0.18200 -1.0 2.0
   71    80    39    33   0.29450  1.0 3.0
   71    80    39    40  -0.11250  1.0 3.0
   71    80    39    43  -0.95700  1.0 1.0
   71    80    39    43  -0.18200 -1.0 2.0
   71    80    39    43   0.29450  1.0 3.0
   71    80    81    82  -0.11250  1.0 3.0
   71    80    81    83  -0.11250  1.0 3.0
   71    80    81    84  -0.11250  1.0 3.0
   71    80    85    86  -1.80650  1.0 1.0
   71    80    85    86   0.63900 -1.0 2.0
   71    80    85    86   0.03650  1.0 3.0
   72    71    80    39   0.30150 -1.0 2.0
   72    71    80    81   0.30150 -1.0 2.0
   72    71    80    85   0.30150 -1.0 2.0
   80    39    43    44   0.15000  1.0 3.0
   80    39    43    45   0.15000  1.0 3.0
   80    39    43    46   0.15000  1.0 3.0
   80    85    86    87   3.00000 -1.0 2.0
   80    85    86    88   1.63150  1.0 1.0
   80    85    86    88   2.92000 -1.0 2.0
   39    33    38    41   0.09850  1.0 1.0
   39    33    38    41   0.15250 -1.0 2.0
   39    33    38    41  -0.50650  1.0 3.0
   39    33    38    47   0.98200  1.0 1.0
   39    33    38    47  -0.11900 -1.0 2.0
   39    33    38    47   0.24250  1.0 3.0
   39    80    81    82   0.15000  1.0 3.0
   39    80    81    83   0.15000  1.0 3.0
   39    80    81    84   0.15000  1.0 3.0
   39    80    85    86  -0.25900  1.0 1.0
   39    80    85    86  -0.47000 -1.0 2.0
   39    80    85    86   0.11750  1.0 3.0
   40    39    43    44   0.15000  1.0 3.0
   40    39    43    45   0.15000  1.0 3.0
   40    39    43    46   0.15000  1.0 3.0
   81    80    39    33   0.56750  1.0 1.0
   81    80    39    33  -0.07550 -1.0 2.0
   81    80    39    33   0.20000  1.0 3.0
   81    80    39    40   0.15000  1.0 3.0
   81    80    39    43   0.56750  1.0 1.0
   81    80    39    43  -0.07550 -1.0 2.0
   81    80    39    43   0.20000  1.0 3.0
   81    80    85    86  -0.25900  1.0 1.0
   81    80    85    86  -0.47000 -1.0 2.0
   81    80    85    86   0.11750  1.0 3.0
   85    80    39    33   0.62750  1.0 1.0
   85    80    39    33  -0.30950 -1.0 2.0
   85    80    39    33   0.27300  1.0 3.0
   85    80    39    40   0.23400  1.0 3.0
   85    80    39    43   0.62750  1.0 1.0
   85    80    39    43  -0.30950 -1.0 2.0
   85    80    39    43   0.27300  1.0 3.0
   85    80    81    82   0.23400  1.0 3.0
   85    80    81    83   0.23400  1.0 3.0
   85    80    81    84   0.23400  1.0 3.0
   85    86    88    89   0.00000  1.0 1.0
   85    86    88    90   0.00000  1.0 1.0
   85    86    88    91   0.00000  1.0 1.0
   87    86    88    89   0.00000  1.0 1.0
   87    86    88    90   0.00000  1.0 1.0
   87    86    88    91   0.00000  1.0 1.0
   47    38    41    42   7.00000 -1.0 2.0
   47    38    41    49   7.00000 -1.0 2.0
   48    47    50    51   7.00000 -1.0 2.0
   48    47    50    52   7.00000 -1.0 2.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    47    38    41   1.10000 -1.0 2.0
   42    49    41    38   1.10000 -1.0 2.0
   53    60    55    56  10.50000 -1.0 2.0
   55    63    60    61   1.10000 -1.0 2.0
   66    62    61    60   1.10000 -1.0 2.0
   69    80    71    72  10.50000 -1.0 2.0
   85    88    86    87  10.50000 -1.0 2.0
   38    48    47    50  15.00000 -1.0 2.0
   51    52    50    47  15.00000 -1.0 2.0
END
