* LIGAND DATABASE FILE (OPLS2005)
*
001      90    90    169    251     492
    1     0 S   CO3  _C1_     1    30.03731    96.24503   -17.52263
    2     1 S   O2Z  _O11     8     1.25095    67.47007    48.61923
    3     1 S   O2Z  _O12     9     1.24883   119.55550   166.45519
    4     1 S   CT   _CA1    12     1.53908    83.13830   -76.08766
    5     4 S   HC   _HA1    28     1.05972   106.52371   -83.33133
    6     4 S   NP   _N1_     2     1.47350   109.34128    32.44770
    7     6 S   H    _HN1    23     1.02074   110.26891   135.31065
    8     6 S   H    _H1_    24     1.02087   110.24711    15.33620
    9     6 S   H    _H2_    25     1.02104   110.25609  -104.65333
   10     4 S   CT   _CB1    15     1.54281   111.98219   155.95182
   11    10 S   HC   HB11    32     1.08929   109.26512  -167.06660
   12    10 S   HC   HB12    33     1.08772   109.34450   -50.33916
   13    10 S   CT   _CG1    18     1.53934   112.63786    71.55928
   14    13 S   HC   HG11    34     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    35     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_     4     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    26     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    13     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    29     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_     3     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_     5     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    19     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    21     1.08610   110.54789    58.81774
   26    24 S   HC   HB22    22     1.08612   109.94660   179.13182
   27    22 S   N    _N3_     7     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    27     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    20     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    14     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    30     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    31     1.12301   109.23063   127.81991
   33    29 S   CT   _C18    53     1.83745    97.68735   160.00737
   34    33 S   HC   _H3_    90     1.09732   106.25280   -37.91045
   35    30 S   CO3  _C3_     6     1.53166   113.47286  -108.98504
   36    35 S   O2Z  _O31    10     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    11     1.25025   116.29664   179.33914
   38    33 S   CT   _C7_    42     1.54103   109.99576    79.97946
   39    38 S   HC   _H33    67     1.09771   111.29964   -32.04956
   40    38 S   HC   _H34    68     1.09732   108.86570    84.85041
   41    33 S   CT   _C17    52     1.54786   112.09723  -155.91444
   42    41 S   HC   _H53    87     1.09817   107.53226   176.55576
   43    38 S   C3T  _C21    38     1.50200   113.61441  -156.09955
   44    43 S   HC   _H25    59     1.07906   114.02872    69.92572
   45    41 S   CT   _C16    51     1.53786   113.78013    56.32967
   46    45 S   HC   _H51    85     1.09620   110.29040   -80.01794
   47    45 S   HC   _H52    86     1.09676   109.34719    38.40969
   48    41 S   OH   _O22    57     1.42750   109.47644   -67.61594
   49    48 S   HO   _H56    89     0.96956   106.42596    65.95661
   50    43 S   C3T  _C20    37     1.50180   120.03486   -83.96942
   51    50 S   HC   _H24    58     1.07984   120.38277     5.75626
   52    45 S   CT   _C15    50     1.53430   112.46705   159.68356
   53    52 S   HC   _H49    83     1.09689   109.57340   -57.11914
   54    52 S   HC   _H50    84     1.09513   109.55270    60.44902
   55    43 S   O3T  _O20    55     1.43343   113.72636  -150.01396
   56    50 S   CT   _C6_    41     1.48095   120.10485   158.05637
   57    56 S   HC   _H31    65     1.11007   110.31034    36.57182
   58    56 S   HC   _H32    66     1.11080   111.39161   152.62046
   59    52 S   CT   _C11    46     1.53106   111.15777  -178.25572
   60    59 S   HC   _H41    75     1.09787   109.02620    60.65193
   61    59 S   HC   _H42    76     1.09682   109.79083   -55.93293
   62    59 S   CT   _C8_    43     1.53021   113.35445  -178.85773
   63    62 S   HC   _H35    69     1.09688   108.45815   -60.40960
   64    62 S   HC   _H36    70     1.09595   109.94593    56.00524
   65    56 S   CT   _C10    45     1.54722   115.03402   -83.96929
   66    65 S   HC   _H39    73     1.09566   108.87303   -59.95533
   67    65 S   HC   _H40    74     1.09584   108.84360  -176.05712
   68    62 S   CT   _C4_    39     1.52129   113.52269   179.02001
   69    68 S   HC   _H26    60     1.09460   111.03412   -59.45065
   70    68 S   HC   _H27    61     1.09416   111.52004   179.50742
   71    68 S   HC   _H28    62     1.09381   110.09931    60.10914
   72    65 S   CT   _C13    48     1.53119   112.71715    61.84864
   73    72 S   HC   _H45    79     1.09578   109.35706    60.04486
   74    72 S   HC   _H46    80     1.09647   109.87367   -56.85345
   75    72 S   CT   _C14    49     1.53294   113.45320  -179.97202
   76    75 S   HC   _H47    81     1.09620   107.36000   -59.95075
   77    75 S   HC   _H48    82     1.09684   109.66568    55.72722
   78    75 S   CT   _C12    47     1.53070   113.46042   179.01245
   79    78 S   HC   _H43    77     1.09618   109.55833   -60.20879
   80    78 S   HC   _H44    78     1.09669   109.75437    56.34996
   81    78 S   CT   _C9_    44     1.53364   113.46295   179.84934
   82    81 S   HC   _H37    71     1.09681   108.03951    58.81722
   83    81 S   HC   _H38    72     1.09695   109.00052   -56.46082
   84    81 S   CT   _C5_    40     1.52659   115.15396  -178.81849
   85    84 S   HC   _H29    63     1.09613   110.21052   177.28416
   86    84 S   HC   _H30    64     1.09489   111.42608    60.39658
   87    84 S   C    _C19    36     1.50775   112.59511   -61.71807
   88    87 S   O    _O19    54     1.22428   123.93194   -32.15533
   89    87 S   OH   _O21    56     1.35625   112.66177   148.20739
   90    89 S   HO   _H55    88     0.98046   115.11228   179.62938
  12   5   4  12   8   7   3   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  16   8   2   1   1  12   6   5  11   6   8   4  11   6   5   2
   1   9   5   9   5   4   4   9   5   4   9   5   4   6   5   4
   9   5   4   3   2   1   1   9   5   4   9   5   4   9   5   4
   8   5   4   6   4   3   3   2   1   1
    6     2     3     4    10    13     7     8     9     5    11    12  
    3     4    10     5     6  
    4    10     5     6  
   10    16    13     7     8     9     5    11    12    14    15     6  
   11    12     6     7     8     9    10    13  
   10    13     7     8     9    11    12  
    8     9    10  
    9    10  
   10  
   16    17    13    11    12    14    15    18  
   12    14    15    13    16  
   14    15    13    16  
   19    14    15    16    17    18    20  
   15    16    17    18  
   16    17    18  
   17    24    19    21    18    20    22  
   19    18    20  
   23    27    20    24    29    25    26    19    21    22  
   21    20    22    24  
   30    24    29    25    26    28    21    33    22    23    27  
   22    23    24    25    26    27    29  
   23    35    27    30    24    29    25    26    28    31    32  
   27    30    24    28  
   29    25    26    38    41    33    34    27  
   26    33    29  
   33    29  
   36    37    30    28    31    32    35  
   31    32    30    35  
   43    38    45    41    33    48    39    40    42    34  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   55    48    44    39    40    46    47    42    49    34    38    41    43    45    50    52  
   38    39    40    41    42    43    45    48  
   36    37  
   37  
    0  
   45    41    55    48    51    44    39    40    42    43    50    56  
   40    41    43    44    50    55  
   41    43    44    50    55  
   48    53    54    46    47    42    49    43    45    52    59  
   49    45    46    47    48    52  
   56    65    55    51    44    57    58    50  
   50    51    55    56  
   48    60    61    53    54    46    47    49    52    59    62  
   47    48    52    53    54    59  
   48    52    53    54    59  
   49    52  
    0  
   56    65    72    55    51    57    58    66    67  
   57    58    55    56    65  
   63    64    60    61    53    54    59    62    68  
   54    59    60    61    62  
   59    60    61    62  
   57    58    56    65  
   65    72    75    57    58    66    67    73    74  
   58    66    67    65    72  
   66    67    65    72  
   69    70    71    63    64    60    61    62    68  
   61    62    63    64    68  
   62    63    64    68  
   69    70    71    63    64    68  
   64    68    69    70    71  
   68    69    70    71  
   78    72    75    66    67    73    74    76    77  
   67    73    74    72    75  
   73    74    72    75  
   69    70    71  
   70    71  
   71  
    0  
   75    79    80    73    74    76    77    78    81  
   74    76    77    75    78  
   76    77    75    78  
   82    83    79    80    76    77    78    81    84  
   77    78    79    80    81  
   78    79    80    81  
   85    86    82    83    79    80    81    84    87  
   80    81    82    83    84  
   81    82    83    84  
   88    89    85    86    82    83    84    87  
   83    84    85    86    87  
   84    85    86    87  
   88    89    85    86    90    87  
   86    87    88    89  
   87    88    89  
   88    89    90  
   89    90  
   90  
    0  
NBON
    1   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    2   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    3   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    4   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    5   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    6   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    7   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    8   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    9   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.116200   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  -0.120000   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   49   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   50   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   56   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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  -0.120000   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   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   3.7500   0.1050   0.520000   2.1120   1.8750   0.001000000  -0.126889456
   88   2.9600   0.2100  -0.440000   1.9750   1.7500   0.001000000  -0.126889456
   89   3.0000   0.1700  -0.530000   1.7660   1.5600   0.021068034  -0.322181743
   90   0.5000   0.0300   0.450000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   656.000  1.250
    1     3   656.000  1.250
    1     4   317.000  1.522
    6     4   367.000  1.471
    6     7   434.000  1.010
    6     8   434.000  1.010
    6     9   434.000  1.010
   22    23   570.000  1.229
   22    27   490.000  1.335
   22    20   317.000  1.522
   18    20   337.000  1.449
   18    16   490.000  1.335
   18    19   434.000  1.010
   35    36   656.000  1.250
   35    37   656.000  1.250
   35    30   317.000  1.522
   27    30   337.000  1.449
   27    28   434.000  1.010
    4    10   268.000  1.529
    4     5   340.000  1.090
   20    24   268.000  1.529
   20    21   340.000  1.090
   30    31   340.000  1.090
   30    32   340.000  1.090
   10    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   16    17   570.000  1.229
   16    13   317.000  1.522
   13    14   340.000  1.090
   13    15   340.000  1.090
   24    29   222.000  1.810
   24    25   340.000  1.090
   24    26   340.000  1.090
   29    33   222.000  1.810
   87    84   317.000  1.522
   87    88   570.000  1.229
   87    89   450.000  1.364
   50    43   260.000  1.509
   50    56   275.000  1.510
   50    55   335.000  1.432
   50    51   340.000  1.088
   43    38   275.000  1.510
   43    55   335.000  1.432
   43    44   340.000  1.088
   68    62   268.000  1.529
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   84    81   268.000  1.529
   84    85   340.000  1.090
   84    86   340.000  1.090
   56    65   268.000  1.529
   56    57   340.000  1.090
   56    58   340.000  1.090
   38    33   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   62    59   268.000  1.529
   62    63   340.000  1.090
   62    64   340.000  1.090
   81    78   268.000  1.529
   81    82   340.000  1.090
   81    83   340.000  1.090
   65    72   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   59    52   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   78    75   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   72    75   268.000  1.529
   72    73   340.000  1.090
   72    74   340.000  1.090
   75    76   340.000  1.090
   75    77   340.000  1.090
   52    45   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   45    41   268.000  1.529
   45    46   340.000  1.090
   45    47   340.000  1.090
   41    33   268.000  1.529
   41    48   320.000  1.410
   41    42   340.000  1.090
   33    34   340.000  1.090
   89    90   553.000  0.945
   48    49   553.000  0.945
THET
    1     4     6    80.00000  109.26000
    1     4    10    70.00000  109.69300
    1     4     5    35.00000  109.50000
    6     4    10    80.00000  111.20000
    6     4     5    35.00000  109.50000
   22    27    30    50.00000  121.90000
   22    27    28    35.00000  119.80000
   22    20    18    63.00000  110.10000
   22    20    24    63.00000  111.10000
   22    20    21    35.00000  109.50000
   18    20    24    80.00000  109.70000
   18    20    21    35.00000  109.50000
   18    16    17    80.00000  122.90000
   18    16    13    70.00000  116.60000
   35    30    27    63.00000  110.10000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
    3     1     2    80.00000  126.00000
   37    35    36    80.00000  126.00000
    4     1     2    70.00000  117.00000
    4     1     3    70.00000  117.00000
    4    10    13    58.35000  112.70000
    4    10    11    37.50000  110.70000
    4    10    12    37.50000  110.70000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    29    75.00000  108.68000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   10    13    16    63.00000  111.10000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   16    18    20    50.00000  121.90000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   13    16    17    80.00000  120.40000
   24    29    33    62.00000   98.90000
   29    33    38    75.00000  111.63000
   29    33    41    75.00000  111.63000
   29    33    34    35.00000  109.50000
   25    24    29    35.00000  109.50000
   26    24    29    35.00000  109.50000
   26    24    25    33.00000  107.80000
    7     6     4    35.00000  109.50000
    8     6     4    35.00000  109.50000
    8     6     7    35.00000  109.50000
    9     6     4    35.00000  109.50000
    9     6     7    35.00000  109.50000
    9     6     8    35.00000  109.50000
   19    18    20    38.00000  118.40000
   19    18    16    35.00000  119.80000
   28    27    30    38.00000  118.40000
    5     4    10    37.50000  110.70000
   21    20    24    37.50000  110.70000
   32    30    31    33.00000  107.80000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   15    13    14    33.00000  107.80000
   87    84    81    63.00000  111.10000
   87    84    85    35.00000  109.50000
   87    84    86    35.00000  109.50000
   87    89    90    35.00000  113.00000
   50    43    38    60.00000  120.94000
   50    43    55    15.00000   60.43100
   50    43    44    37.50000  117.20000
   50    56    65    70.00000  112.37300
   50    56    57    45.00000  109.38400
   50    56    58    45.00000  109.38400
   50    55    43    15.00000   59.14900
   43    38    33    70.00000  112.37300
   43    38    39    45.00000  109.38400
   43    38    40    45.00000  109.38400
   68    62    59    58.35000  112.70000
   68    62    63    37.50000  110.70000
   68    62    64    37.50000  110.70000
   84    81    78    58.35000  112.70000
   84    81    82    37.50000  110.70000
   84    81    83    37.50000  110.70000
   56    50    43    60.00000  120.94000
   56    65    72    58.35000  112.70000
   56    65    66    37.50000  110.70000
   56    65    67    37.50000  110.70000
   38    33    41    58.35000  112.70000
   38    33    34    37.50000  110.70000
   62    59    52    58.35000  112.70000
   62    59    60    37.50000  110.70000
   62    59    61    37.50000  110.70000
   81    78    75    58.35000  112.70000
   81    78    79    37.50000  110.70000
   81    78    80    37.50000  110.70000
   65    72    75    58.35000  112.70000
   65    72    73    37.50000  110.70000
   65    72    74    37.50000  110.70000
   59    52    45    58.35000  112.70000
   59    52    53    37.50000  110.70000
   59    52    54    37.50000  110.70000
   78    75    72    58.35000  112.70000
   78    75    76    37.50000  110.70000
   78    75    77    37.50000  110.70000
   72    75    76    37.50000  110.70000
   72    75    77    37.50000  110.70000
   52    45    41    58.35000  112.70000
   52    45    46    37.50000  110.70000
   52    45    47    37.50000  110.70000
   45    41    33    58.35000  112.70000
   45    41    48    50.00000  109.50000
   45    41    42    37.50000  110.70000
   41    33    34    37.50000  110.70000
   41    48    49    55.00000  108.50000
   88    87    84    80.00000  120.40000
   55    50    43    15.00000   60.43100
   55    50    56    80.00000  116.47100
   55    43    38    80.00000  116.47100
   89    87    84    70.00000  108.00000
   89    87    88   100.00000  123.32000
   48    41    33    50.00000  109.50000
   51    50    43    37.50000  117.20000
   51    50    56    40.00000  115.04500
   51    50    55    50.00000  114.27700
   44    43    38    40.00000  115.04500
   44    43    55    50.00000  114.27700
   69    68    62    37.50000  110.70000
   70    68    62    37.50000  110.70000
   70    68    69    33.00000  107.80000
   71    68    62    37.50000  110.70000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   85    84    81    37.50000  110.70000
   86    84    81    37.50000  110.70000
   86    84    85    33.00000  107.80000
   57    56    65    37.50000  110.70000
   58    56    65    37.50000  110.70000
   58    56    57    33.00000  107.80000
   39    38    33    37.50000  110.70000
   40    38    33    37.50000  110.70000
   40    38    39    33.00000  107.80000
   63    62    59    37.50000  110.70000
   64    62    59    37.50000  110.70000
   64    62    63    33.00000  107.80000
   82    81    78    37.50000  110.70000
   83    81    78    37.50000  110.70000
   83    81    82    33.00000  107.80000
   66    65    72    37.50000  110.70000
   67    65    72    37.50000  110.70000
   67    65    66    33.00000  107.80000
   60    59    52    37.50000  110.70000
   61    59    52    37.50000  110.70000
   61    59    60    33.00000  107.80000
   79    78    75    37.50000  110.70000
   80    78    75    37.50000  110.70000
   80    78    79    33.00000  107.80000
   73    72    75    37.50000  110.70000
   74    72    75    37.50000  110.70000
   74    72    73    33.00000  107.80000
   77    75    76    33.00000  107.80000
   53    52    45    37.50000  110.70000
   54    52    45    37.50000  110.70000
   54    52    53    33.00000  107.80000
   46    45    41    37.50000  110.70000
   47    45    41    37.50000  110.70000
   47    45    46    33.00000  107.80000
   42    41    33    37.50000  110.70000
   42    41    48    35.00000  109.50000
PHI
    1     4    10    13  -1.63150  1.0 1.0
    1     4    10    13  -0.43550 -1.0 2.0
    1     4    10    13   0.24500  1.0 3.0
    1     4    10    11  -0.11250  1.0 3.0
    1     4    10    12  -0.11250  1.0 3.0
    6     4    10    13   1.36600  1.0 1.0
    6     4    10    13  -0.11450 -1.0 2.0
    6     4    10    13   0.24250  1.0 3.0
    6     4    10    11   0.19200  1.0 3.0
    6     4    10    12   0.19200  1.0 3.0
   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
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  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
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    16    13    10   1.39750  1.0 1.0
   18    16    13    10  -0.07950 -1.0 2.0
   18    16    13    10  -0.18750  1.0 3.0
   18    16    13    14   0.00000  1.0 1.0
   18    16    13    15   0.00000  1.0 1.0
   23    22    27    30   3.04450 -1.0 2.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    20    18   0.00000  1.0 1.0
   23    22    20    24   0.00000  1.0 1.0
   23    22    20    21   0.00000  1.0 1.0
   27    22    20    18   0.37150  1.0 1.0
   27    22    20    18   1.25400 -1.0 2.0
   27    22    20    18  -0.40250  1.0 3.0
   27    22    20    24   0.93250  1.0 1.0
   27    22    20    24   0.04450 -1.0 2.0
   27    22    20    24   0.17550  1.0 3.0
   27    22    20    21   0.00000  1.0 1.0
    2     1     4     6   0.30150 -1.0 2.0
    2     1     4    10   0.41150 -1.0 2.0
    2     1     4     5   0.00000  1.0 1.0
    3     1     4     6   0.30150 -1.0 2.0
    3     1     4    10   0.41150 -1.0 2.0
    3     1     4     5   0.00000  1.0 1.0
   36    35    30    27   0.00000  1.0 1.0
   36    35    30    31   0.00000  1.0 1.0
   36    35    30    32   0.00000  1.0 1.0
   37    35    30    27   0.00000  1.0 1.0
   37    35    30    31   0.00000  1.0 1.0
   37    35    30    32   0.00000  1.0 1.0
    4    10    13    16  -0.95700  1.0 1.0
    4    10    13    16  -0.18200 -1.0 2.0
    4    10    13    16   0.29450  1.0 3.0
    4    10    13    14   0.15000  1.0 3.0
    4    10    13    15   0.15000  1.0 3.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    22    27    28   2.45000 -1.0 2.0
   20    18    16    17   3.04450 -1.0 2.0
   20    18    16    13   1.15000  1.0 1.0
   20    18    16    13   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
   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
   16    18    20    21   0.00000  1.0 1.0
   17    16    13    10   0.30150 -1.0 2.0
   17    16    13    14   0.00000  1.0 1.0
   17    16    13    15   0.00000  1.0 1.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    41   0.01700  1.0 1.0
   24    29    33    41  -0.23550 -1.0 2.0
   24    29    33    41   0.21350  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
    7     6     4     1   0.17350  1.0 3.0
    7     6     4    10   0.17350  1.0 3.0
    7     6     4     5   0.13050  1.0 3.0
    8     6     4     1   0.17350  1.0 3.0
    8     6     4    10   0.17350  1.0 3.0
    8     6     4     5   0.13050  1.0 3.0
    9     6     4     1   0.17350  1.0 3.0
    9     6     4    10   0.17350  1.0 3.0
    9     6     4     5   0.13050  1.0 3.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    16    17   2.45000 -1.0 2.0
   19    18    16    13   2.45000 -1.0 2.0
   28    27    30    35   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
    5     4    10    13   0.15000  1.0 3.0
    5     4    10    11   0.15000  1.0 3.0
    5     4    10    12   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   12    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
   87    84    81    78  -0.95700  1.0 1.0
   87    84    81    78  -0.18200 -1.0 2.0
   87    84    81    78   0.29450  1.0 3.0
   87    84    81    82  -0.11250  1.0 3.0
   87    84    81    83  -0.11250  1.0 3.0
   50    43    38    33   0.07850  1.0 1.0
   50    43    38    33  -0.03950 -1.0 2.0
   50    43    38    33   0.67350  1.0 3.0
   50    43    38    39   0.15000  1.0 3.0
   50    43    38    40   0.15000  1.0 3.0
   50    56    65    72   0.47050  1.0 1.0
   50    56    65    72   0.03900 -1.0 2.0
   50    56    65    72   0.20100  1.0 3.0
   50    56    65    66   0.15000  1.0 3.0
   50    56    65    67   0.15000  1.0 3.0
   43    50    56    65   0.07850  1.0 1.0
   43    50    56    65  -0.03950 -1.0 2.0
   43    50    56    65   0.67350  1.0 3.0
   43    50    56    57   0.15000  1.0 3.0
   43    50    56    58   0.15000  1.0 3.0
   43    38    33    29   0.44750  1.0 1.0
   43    38    33    29  -0.17800 -1.0 2.0
   43    38    33    29   0.20200  1.0 3.0
   43    38    33    41   0.47050  1.0 1.0
   43    38    33    41   0.03900 -1.0 2.0
   43    38    33    41   0.20100  1.0 3.0
   43    38    33    34   0.15000  1.0 3.0
   68    62    59    52   0.56750  1.0 1.0
   68    62    59    52  -0.07550 -1.0 2.0
   68    62    59    52   0.20000  1.0 3.0
   68    62    59    60   0.15000  1.0 3.0
   68    62    59    61   0.15000  1.0 3.0
   84    87    89    90   1.50000  1.0 1.0
   84    87    89    90   2.45000 -1.0 2.0
   84    81    78    75   0.56750  1.0 1.0
   84    81    78    75  -0.07550 -1.0 2.0
   84    81    78    75   0.20000  1.0 3.0
   84    81    78    79   0.15000  1.0 3.0
   84    81    78    80   0.15000  1.0 3.0
   56    50    43    38   0.56750  1.0 1.0
   56    50    43    38  -0.07550 -1.0 2.0
   56    50    43    38   0.20000  1.0 3.0
   56    50   -43    55   0.02550  1.0 1.0
   56    50   -43    55  -0.02600 -1.0 2.0
   56    50   -43    55   1.20400  1.0 3.0
   56    50    43    44   0.15000  1.0 3.0
   56    50   -55    43   0.06250  1.0 1.0
   56    50   -55    43  -0.01100 -1.0 2.0
   56    50   -55    43   0.28050  1.0 3.0
   56    65    72    75   0.56750  1.0 1.0
   56    65    72    75  -0.07550 -1.0 2.0
   56    65    72    75   0.20000  1.0 3.0
   56    65    72    73   0.15000  1.0 3.0
   56    65    72    74   0.15000  1.0 3.0
   38    43   -55    50   0.06250  1.0 1.0
   38    43   -55    50  -0.01100 -1.0 2.0
   38    43   -55    50   0.28050  1.0 3.0
   62    59    52    45   0.56750  1.0 1.0
   62    59    52    45  -0.07550 -1.0 2.0
   62    59    52    45   0.20000  1.0 3.0
   62    59    52    53   0.15000  1.0 3.0
   62    59    52    54   0.15000  1.0 3.0
   81    78    75    72   0.56750  1.0 1.0
   81    78    75    72  -0.07550 -1.0 2.0
   81    78    75    72   0.20000  1.0 3.0
   81    78    75    76   0.15000  1.0 3.0
   81    78    75    77   0.15000  1.0 3.0
   65    72    75    78   0.56750  1.0 1.0
   65    72    75    78  -0.07550 -1.0 2.0
   65    72    75    78   0.20000  1.0 3.0
   65    72    75    76   0.15000  1.0 3.0
   65    72    75    77   0.15000  1.0 3.0
   59    52    45    41   0.56750  1.0 1.0
   59    52    45    41  -0.07550 -1.0 2.0
   59    52    45    41   0.20000  1.0 3.0
   59    52    45    46   0.15000  1.0 3.0
   59    52    45    47   0.15000  1.0 3.0
   52    45    41    33   0.56750  1.0 1.0
   52    45    41    33  -0.07550 -1.0 2.0
   52    45    41    33   0.20000  1.0 3.0
   52    45    41    48   0.86500  1.0 1.0
   52    45    41    48  -0.17500 -1.0 2.0
   52    45    41    48   0.20800  1.0 3.0
   52    45    41    42   0.15000  1.0 3.0
   45    41    33    29   0.44750  1.0 1.0
   45    41    33    29  -0.17800 -1.0 2.0
   45    41    33    29   0.20200  1.0 3.0
   45    41    33    38   0.56750  1.0 1.0
   45    41    33    38  -0.07550 -1.0 2.0
   45    41    33    38   0.20000  1.0 3.0
   45    41    33    34   0.15000  1.0 3.0
   45    41    48    49  -0.11600  1.0 1.0
   45    41    48    49  -0.09450 -1.0 2.0
   45    41    48    49   0.21250  1.0 3.0
   33    41    48    49  -0.11600  1.0 1.0
   33    41    48    49  -0.09450 -1.0 2.0
   33    41    48    49   0.21250  1.0 3.0
   88    87    84    81   0.30150 -1.0 2.0
   88    87    84    85   0.00000  1.0 1.0
   88    87    84    86   0.00000  1.0 1.0
   88    87    89    90   0.92200  1.0 1.0
   88    87    89    90   3.74100 -1.0 2.0
   55    50   -43    38   0.02550  1.0 1.0
   55    50   -43    38  -0.02600 -1.0 2.0
   55    50   -43    38   1.20400  1.0 3.0
   55    50   -43    44   0.23400  1.0 3.0
   55    50    56    65   0.02550  1.0 1.0
   55    50    56    65  -0.02600 -1.0 2.0
   55    50    56    65   1.20400  1.0 3.0
   55    50    56    57   0.23400  1.0 3.0
   55    50    56    58   0.23400  1.0 3.0
   55    43    38    33   0.02550  1.0 1.0
   55    43    38    33  -0.02600 -1.0 2.0
   55    43    38    33   1.20400  1.0 3.0
   55    43    38    39   0.23400  1.0 3.0
   55    43    38    40   0.23400  1.0 3.0
   89    87    84    81   0.50000  1.0 1.0
   89    87    84    81   0.27300 -1.0 2.0
   89    87    84    81   0.22500  1.0 3.0
   89    87    84    85   0.00000  1.0 1.0
   89    87    84    86   0.00000  1.0 1.0
   48    41    33    29   0.56750  1.0 1.0
   48    41    33    29  -0.07550 -1.0 2.0
   48    41    33    29   0.20000  1.0 3.0
   48    41    33    38   0.86500  1.0 1.0
   48    41    33    38  -0.17500 -1.0 2.0
   48    41    33    38   0.20800  1.0 3.0
   48    41    33    34   0.23400  1.0 3.0
   51    50    43    38   0.15000  1.0 3.0
   51    50   -43    55   0.23400  1.0 3.0
   51    50    43    44   0.15000  1.0 3.0
   51    50    56    65   0.15000  1.0 3.0
   51    50    56    57   0.15000  1.0 3.0
   51    50    56    58   0.15000  1.0 3.0
   51    50   -55    43   0.36800  1.0 3.0
   44    43    38    33   0.15000  1.0 3.0
   44    43    38    39   0.15000  1.0 3.0
   44    43    38    40   0.15000  1.0 3.0
   44    43   -55    50   0.36800  1.0 3.0
   69    68    62    59   0.15000  1.0 3.0
   69    68    62    63   0.15000  1.0 3.0
   69    68    62    64   0.15000  1.0 3.0
   70    68    62    59   0.15000  1.0 3.0
   70    68    62    63   0.15000  1.0 3.0
   70    68    62    64   0.15000  1.0 3.0
   71    68    62    59   0.15000  1.0 3.0
   71    68    62    63   0.15000  1.0 3.0
   71    68    62    64   0.15000  1.0 3.0
   85    84    81    78   0.15000  1.0 3.0
   85    84    81    82   0.15000  1.0 3.0
   85    84    81    83   0.15000  1.0 3.0
   86    84    81    78   0.15000  1.0 3.0
   86    84    81    82   0.15000  1.0 3.0
   86    84    81    83   0.15000  1.0 3.0
   57    56    65    72   0.15000  1.0 3.0
   57    56    65    66   0.15000  1.0 3.0
   57    56    65    67   0.15000  1.0 3.0
   58    56    65    72   0.15000  1.0 3.0
   58    56    65    66   0.15000  1.0 3.0
   58    56    65    67   0.15000  1.0 3.0
   39    38    33    29   0.15000  1.0 3.0
   39    38    33    41   0.15000  1.0 3.0
   39    38    33    34   0.15000  1.0 3.0
   40    38    33    29   0.15000  1.0 3.0
   40    38    33    41   0.15000  1.0 3.0
   40    38    33    34   0.15000  1.0 3.0
   63    62    59    52   0.15000  1.0 3.0
   63    62    59    60   0.15000  1.0 3.0
   63    62    59    61   0.15000  1.0 3.0
   64    62    59    52   0.15000  1.0 3.0
   64    62    59    60   0.15000  1.0 3.0
   64    62    59    61   0.15000  1.0 3.0
   82    81    78    75   0.15000  1.0 3.0
   82    81    78    79   0.15000  1.0 3.0
   82    81    78    80   0.15000  1.0 3.0
   83    81    78    75   0.15000  1.0 3.0
   83    81    78    79   0.15000  1.0 3.0
   83    81    78    80   0.15000  1.0 3.0
   66    65    72    75   0.15000  1.0 3.0
   66    65    72    73   0.15000  1.0 3.0
   66    65    72    74   0.15000  1.0 3.0
   67    65    72    75   0.15000  1.0 3.0
   67    65    72    73   0.15000  1.0 3.0
   67    65    72    74   0.15000  1.0 3.0
   60    59    52    45   0.15000  1.0 3.0
   60    59    52    53   0.15000  1.0 3.0
   60    59    52    54   0.15000  1.0 3.0
   61    59    52    45   0.15000  1.0 3.0
   61    59    52    53   0.15000  1.0 3.0
   61    59    52    54   0.15000  1.0 3.0
   79    78    75    72   0.15000  1.0 3.0
   79    78    75    76   0.15000  1.0 3.0
   79    78    75    77   0.15000  1.0 3.0
   80    78    75    72   0.15000  1.0 3.0
   80    78    75    76   0.15000  1.0 3.0
   80    78    75    77   0.15000  1.0 3.0
   73    72    75    78   0.15000  1.0 3.0
   73    72    75    76   0.15000  1.0 3.0
   73    72    75    77   0.15000  1.0 3.0
   74    72    75    78   0.15000  1.0 3.0
   74    72    75    76   0.15000  1.0 3.0
   74    72    75    77   0.15000  1.0 3.0
   53    52    45    41   0.15000  1.0 3.0
   53    52    45    46   0.15000  1.0 3.0
   53    52    45    47   0.15000  1.0 3.0
   54    52    45    41   0.15000  1.0 3.0
   54    52    45    46   0.15000  1.0 3.0
   54    52    45    47   0.15000  1.0 3.0
   46    45    41    33   0.15000  1.0 3.0
   46    45    41    48   0.23400  1.0 3.0
   46    45    41    42   0.15000  1.0 3.0
   47    45    41    33   0.15000  1.0 3.0
   47    45    41    48   0.23400  1.0 3.0
   47    45    41    42   0.15000  1.0 3.0
   42    41    33    29   0.15000  1.0 3.0
   42    41    33    38   0.15000  1.0 3.0
   42    41    33    34   0.15000  1.0 3.0
   42    41    48    49   0.19450  1.0 3.0
IPHI
    3     4     1     2  10.50000 -1.0 2.0
   27    20    22    23  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   18    13    16    17  10.50000 -1.0 2.0
   84    89    87    88  10.50000 -1.0 2.0
END
