* LIGAND DATABASE FILE (OPLS2005)
*
001      90    92    167    246     481
    1     0 S   NP   _N1_     1    29.34039    95.74391   -20.92217
    2     1 S   H    _HN1     2     1.02833    43.13330   158.73913
    3     1 S   H    _H1_     3     1.02782    82.88418   -75.37616
    4     1 S   H    _H2_     4     1.02959    82.80528    34.21337
    5     1 S   CT   _CA1     5     1.50083   153.87821   156.97057
    6     5 S   HC   _HA1     6     1.09570   105.27469    60.51566
    7     5 S   CO3  _C1_     7     1.53675   112.48887   -59.84620
    8     7 S   O2Z  _O11     8     1.26315   115.17395   -42.51570
    9     7 S   O2Z  _O12     9     1.26224   114.81526   136.78122
   10     5 S   CT   _CB1    10     1.52992   107.48113   178.55193
   11    10 S   HC   HB11    11     1.09828   109.32788   -50.42029
   12    10 S   HC   HB12    12     1.09837   110.32448    66.05884
   13    10 S   CT   _CG1    13     1.53075   112.84931  -171.57799
   14    13 S   HC   HG11    14     1.09607   110.48568   -62.56904
   15    13 S   HC   HG12    15     1.09627   110.15756    56.87509
   16    13 S   C    _CD1    16     1.51725   111.90152   177.17028
   17    16 S   O    _OE1    17     1.22776   123.13218    -5.02001
   18    16 S   N    _N2_    18     1.38603   111.87853   174.91450
   19    18 S   H    _HN2    19     1.01650   119.27392     2.03172
   20    18 S   CT1  _CA2    20     1.46230   123.01630  -177.28300
   21    20 S   HC   _HA2    21     1.09756   109.18431   -10.26681
   22    20 S   C    _C2_    22     1.53298   108.98398  -125.71297
   23    22 S   O    _O2_    23     1.23028   122.35402  -149.70912
   24    20 S   CT   _CB2    32     1.53383   111.29076   111.15889
   25    24 S   HC   HB21    33     1.09381   109.91555    59.50495
   26    24 S   HC   HB22    34     1.09521   110.57581   177.56498
   27    22 S   N    _N3_    24     1.38412   113.41479    38.40182
   28    27 S   H    _HN3    25     1.01640   119.43989    -5.07269
   29    24 S   S    _SG2    35     1.83087   111.02276   -63.51500
   30    27 S   CT   _CA3    26     1.45286   123.10188   176.53434
   31    30 S   HC   HA31    27     1.09561   107.72525   -57.64636
   32    30 S   HC   HA32    28     1.09553   107.71636    58.71572
   33    29 S   CT   _C15    36     1.84110   100.44905   142.59894
   34    33 S   HC   _H7_    37     1.09598   107.77776    47.53286
   35    30 S   CO3  _C3_    29     1.52939   114.18685  -179.57896
   36    35 S   O2Z  _O31    30     1.26367   116.08213    -4.16076
   37    35 S   O2Z  _O32    31     1.26449   114.42412   175.84786
   38    33 S   CT   _C16    38     1.53524   108.19380   164.02679
   39    38 S   HC   _H8_    39     1.09611   111.33929   -43.88242
   40    38 S   CO4  _C17    40     1.51588   111.11884    78.85801
   41    40 S   O    _O43    41     1.23061   120.95146  -141.19691
   42    38 S   OH   _O45    89     1.42207   110.05086  -162.81490
   43    42 S   HO   _H22    90     0.97293   107.59580   173.24033
   44    40 S   CT   _C18    42     1.52223   115.93892    43.53504
   45    44 S   HC   _H9_    43     1.09404   108.24776    71.10882
   46    44 S   OS   _O44    44     1.41946   110.40725   -49.26379
   47    44 S   CT   _C19    85     1.52078   111.82058  -169.00191
   48    47 S   HC   _H19    86     1.09600   110.95507    60.23491
   49    47 S   HC   _H20    87     1.09449   111.49816   -60.57769
   50    47 S   HC   _H21    88     1.09471   110.51137   178.57935
   51    33 S   CT   _C14    45     1.54354   111.43614   -72.84829
   52    51 S   HC   _H6_    46     1.09370   110.96980    48.81324
   53    51 S   OS   _O42    47     1.42676   109.57006   167.74822
   54    53 S   P2   _P2_    48     1.63403   119.37562   -96.99836
   55    54 S   O2Z  _O41    49     1.51219   109.28135    39.63439
   56    54 S   O2Z  _O40    50     1.51222   107.61668   172.71013
   57    54 S   OS   _O39    51     1.62444    98.46783   -74.41729
   58    57 S   P2   _P1_    52     1.62660   131.12432   176.08744
   59    58 S   O2Z  _O38    53     1.51227   108.72020   -86.85316
   60    58 S   O2Z  _O37    54     1.51251   109.59888    47.39996
   61    58 S   OS   _O36    55     1.63658    98.65521   160.59259
   62    61 S   CT   _C13    56     1.41987   118.22126   -61.93835
   63    62 S   HC   _H17    57     1.09556   108.57830   -99.01133
   64    62 S   HC   _H18    58     1.09518   110.87418    17.14282
   65    62 S   CT   _C12    59     1.52327   110.85204   140.12578
   66    65 S   HC   _H5_    60     1.09808   108.51570    72.95356
   67    65 S   CT   _C11    61     1.52314   114.96772   -50.08705
   68    67 S   HC   _H4_    62     1.09547   111.89047   -37.84867
   69    67 S   CT   _C10    63     1.51164   101.36473  -155.71340
   70    69 S   HC   _H15    64     1.09390   113.00556   160.00830
   71    69 S   HC   _H16    65     1.09773   109.67188   -80.86632
   72    67 S   OH   _O46    83     1.41439   111.64417    85.03483
   73    72 S   HO   _H23    84     0.97584   107.79534   158.46296
   74    69 S   CO   _C9_    66     1.52244   102.79813    36.16424
   75    74 S   HC   _H3_    67     1.09613   109.78075  -142.57118
   76    74 S   N*   _N4_    68     1.47324   112.44384    97.43000
   77    65 S   OS   _O35    82     1.44056   109.33395  -169.32136
   78    76 S   CM   _C6_    69     1.38232   121.10727   -93.42764
   79    78 S   HC   _H13    70     1.08301   116.70031    -1.65729
   80    78 S   CM   _C5_    71     1.33878   123.81632   178.24164
   81    80 S   C    _C8_    72     1.48361   118.39729    -0.69125
   82    81 S   O    _O34    73     1.22764   121.78609  -179.67135
   83    80 S   CT   _C4_    78     1.49488   123.63086   179.79729
   84    83 S   HC   _H10    79     1.09476   110.53567   117.95283
   85    83 S   HC   _H11    80     1.09440   111.82073    -2.14749
   86    83 S   HC   _H12    81     1.09485   110.47263  -121.88784
   87    81 S   NNB  _N5_    74     1.38115   114.92307     0.08847
   88    87 S   H    _H14    75     1.01444   116.66887  -179.59895
   89    76 S   C    _C7_    76     1.40370   117.80647    83.59249
   90    89 S   O    _O33    77     1.23255   124.30709     1.45764
  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
  13   8   2   1   1  12   6  11   5   3   1   9   6   8   4   2
   1   1   6   2   5   7   3   2   5   7   3   2   7  10   5   4
  12   6  10   7  10   6   5   3   1   9   4  10   2  11   4   9
   9   4   4   2   1   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    51    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    46    51    52    53    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    46    51    52    53    54    42    43  
   38    39    40    46    51    52    53    42  
   36    37  
   37  
    0  
   39    40    41    44    45    46    51    52    53    47    42    43  
   40    41    44    51    42    43  
   41    44    45    46    51    47    48    49    50    42    43  
   44    45    46    47    42  
   43    44    51  
    0  
   45    46    51    52    53    47    48    49    50  
   46    51    47    48    49    50  
   51    52    53    54    47    48    49    50  
   48    49    50    51  
   49    50  
   50  
    0  
   52    53    54    55    56    57  
   53    54  
   54    55    56    57    58  
   55    56    57    58    59    60    61  
   56    57    58  
   57    58  
   58    59    60    61    62  
   59    60    61    62    63    64    65  
   60    61    62  
   61    62  
   62    63    64    65    66    67    77  
   63    64    65    66    67    68    69    74    77    72  
   64    65    66    67    77  
   65    66    67    77  
   66    67    68    69    70    71    74    75    76    77    72    73  
   67    68    69    74    77    72  
   68    69    70    71    74    75    76    77    72    73  
   69    70    71    74    77    72    73  
   70    71    74    75    76    78    89    77    72    73  
   71    74    75    76    77    72  
   74    75    76    77    72  
   73    74    77  
    0  
   75    76    78    79    80    87    89    90    77  
   76    78    89    77  
   78    79    80    81    87    88    89    90    83    77  
   78    89  
   79    80    81    82    87    89    90    83    84    85    86  
   80    81    89    83  
   81    82    87    88    89    83    84    85    86  
   82    87    88    89    90    83    84    85    86  
   87    88    89    83  
   84    85    86    87  
   85    86  
   86  
    0  
   88    89    90  
   89    90  
   90  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   44   3.5000   0.0660   0.218000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.4200   0.0150   0.030000   1.4250   1.2500   0.008598240   0.268726247
   46   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   47   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.392500   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   53   2.8500   0.1400  -0.632500   1.7660   1.5600   0.020110767  -0.896042159
   54   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   55   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   56   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   57   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   58   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   59   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.5000   0.0660   0.080000   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   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.1200   0.1700  -0.655000   1.7660   1.5600   0.021068034  -0.322181743
   73   0.0000   0.0000   0.390000   0.9960   0.8600   0.030040813  -0.651083722
   74   3.5000   0.0660   0.510000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0500   0.100000   1.3810   1.2100   0.008598240   0.268726247
   76   3.2500   0.1700  -0.600000   1.8100   1.6000   0.054801302  -1.445846770
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0800   0.080000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0800  -0.070000   2.0020   1.7750   0.023028004  -0.852763146
   81   3.7500   0.1050   0.450000   1.9250   1.7000   0.001000000  -0.126889456
   82   2.9600   0.2100  -0.420000   1.5250   1.4250   0.001000000  -1.480495490
   83   3.5000   0.0800  -0.140000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   87   3.2500   0.1700  -0.510000   1.8100   1.6000   0.054801302  -1.445846770
   88   0.5000   0.0300   0.360000   1.5900   1.4000   0.030040813  -0.651083722
   89   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   90   2.9600   0.2100  -0.400000   1.5250   1.4250   0.001000000  -1.480495490
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    51   268.000  1.529
   38    39   340.000  1.090
   38    40   317.000  1.522
   38    42   320.000  1.410
   40    41   570.000  1.229
   40    44   317.000  1.522
   44    45   340.000  1.090
   44    46   320.000  1.410
   44    47   268.000  1.529
   46    51   320.000  1.410
   51    52   340.000  1.090
   51    53   320.000  1.410
   53    54   230.000  1.697
   54    55   525.000  1.480
   54    56   525.000  1.480
   54    57   230.000  1.697
   57    58   230.000  1.697
   58    59   525.000  1.480
   58    60   525.000  1.480
   58    61   230.000  1.697
   61    62   320.000  1.410
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   268.000  1.529
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    77   320.000  1.410
   67    68   340.000  1.090
   67    69   268.000  1.529
   67    72   320.000  1.410
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    74   250.000  1.527
   74    75   340.000  1.090
   74    76   275.000  1.479
   74    77   320.000  1.380
   76    78   448.000  1.365
   76    89   418.000  1.388
   78    79   340.000  1.080
   78    80   549.000  1.340
   80    81   410.000  1.444
   80    83   317.000  1.510
   81    82   570.000  1.229
   81    87   418.000  1.388
   87    88   434.000  1.010
   87    89   418.000  1.388
   89    90   570.000  1.229
   83    84   340.000  1.090
   83    85   340.000  1.090
   83    86   340.000  1.090
   72    73   553.000  0.945
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   340.000  1.090
   42    43   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    51    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    63.00000  111.10000
   33    38    42    50.00000  109.50000
   33    51    46    50.00000  109.50000
   33    51    52    37.50000  110.70000
   33    51    53    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    80.00000  120.40000
   38    40    44    70.00000  116.00000
   38    42    43    55.00000  108.50000
   40    38    39    35.00000  109.50000
   40    44    45    35.00000  109.50000
   40    44    46    90.00000  108.74100
   40    44    47    63.00000  111.10000
   44    40    41    80.00000  120.40000
   44    46    51    60.00000  109.50000
   44    47    48    37.50000  110.70000
   44    47    49    37.50000  110.70000
   44    47    50    37.50000  110.70000
   46    44    45    35.00000  109.50000
   46    51    52    35.00000  109.50000
   46    51    53   110.00000  112.65000
   51    33    34    37.50000  110.70000
   51    33    38    58.35000  112.70000
   51    53    54   100.00000  120.50000
   53    51    52    35.00000  109.50000
   53    54    55   100.00000  108.23000
   53    54    56   100.00000  108.23000
   53    54    57    45.00000  102.60000
   54    57    58    50.00000  132.62000
   56    54    55   140.00000  119.90000
   57    54    55   100.00000  108.23000
   57    54    56   100.00000  108.23000
   57    58    59   100.00000  108.23000
   57    58    60   100.00000  108.23000
   57    58    61    45.00000  102.60000
   58    61    62   100.00000  120.50000
   60    58    59   140.00000  119.90000
   61    58    59   100.00000  108.23000
   61    58    60   100.00000  108.23000
   61    62    63    35.00000  109.50000
   61    62    64    35.00000  109.50000
   61    62    65    50.00000  109.50000
   62    65    66    37.50000  110.70000
   62    65    67    58.35000  112.70000
   62    65    77    50.00000  109.50000
   64    62    63    33.00000  107.80000
   65    62    63    37.50000  110.70000
   65    62    64    37.50000  110.70000
   65    67    68    37.50000  110.70000
   65    67    69    58.35000  112.70000
   65    67    72    50.00000  109.50000
   65    77    74    60.00000  109.50000
   67    65    66    37.50000  110.70000
   67    69    70    37.50000  110.70000
   67    69    71    37.50000  110.70000
   67    69    74    75.00000  109.43000
   67    72    73    55.00000  108.50000
   69    67    68    37.50000  110.70000
   69    74    75    45.00000  112.01100
   69    74    76    75.00000  107.44000
   69    74    77    90.00000  108.56700
   71    69    70    33.00000  107.80000
   74    69    70    45.00000  108.72000
   74    69    71    45.00000  108.72000
   74    76    78    70.00000  121.20000
   74    76    89    70.00000  117.60000
   76    74    75    55.00000  103.44000
   76    78    79    35.00000  119.10000
   76    78    80    70.00000  121.20000
   76    89    87    70.00000  118.60000
   76    89    90    80.00000  120.60000
   78    80    81    70.00000  118.70000
   78    80    83    70.00000  124.00000
   80    78    79    35.00000  120.00000
   80    81    82    80.00000  125.30000
   80    81    87    70.00000  114.10000
   80    83    84    35.00000  109.50000
   80    83    85    35.00000  109.50000
   80    83    86    35.00000  109.50000
   81    87    88    35.00000  116.80000
   81    87    89    70.00000  126.40000
   87    81    82    80.00000  120.60000
   87    89    90    80.00000  120.60000
   89    76    78    70.00000  121.60000
   89    87    88    35.00000  116.80000
   83    80    81    70.00000  119.70000
   85    83    84    33.00000  107.80000
   86    83    84    33.00000  107.80000
   86    83    85    33.00000  107.80000
   77    65    66    35.00000  109.50000
   77    65    67    50.00000  109.50000
   77    74    75    35.00000  109.50000
   77    74    76   105.00000  106.22000
   72    67    68    35.00000  109.50000
   72    67    69    50.00000  109.50000
   47    44    45    37.50000  110.70000
   47    44    46    50.00000  109.50000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    33.00000  107.80000
   42    38    39    35.00000  109.50000
   42    38    40    90.00000  109.61100
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   0.01700  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    51   0.01700  1.0 1.0
   24    29    33    51  -0.23550 -1.0 2.0
   24    29    33    51   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    39   0.15000  1.0 3.0
   29    33    38    40   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    51    46   0.56750  1.0 1.0
   29    33    51    46  -0.07550 -1.0 2.0
   29    33    51    46   0.20000  1.0 3.0
   29    33    51    52   0.15000  1.0 3.0
   29    33    51    53   0.56750  1.0 1.0
   29    33    51    53  -0.07550 -1.0 2.0
   29    33    51    53   0.20000  1.0 3.0
   33    38    40    41   0.30150 -1.0 2.0
   33    38    40    44   0.60050  1.0 1.0
   33    38    40    44   0.05600 -1.0 2.0
   33    38    40    44   0.26150  1.0 3.0
   33    38    42    43  -0.11600  1.0 1.0
   33    38    42    43  -0.09450 -1.0 2.0
   33    38    42    43   0.21250  1.0 3.0
   33    51    53    54  -2.65550  1.0 1.0
   33    51    53    54  -0.22350 -1.0 2.0
   33    51    53    54   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40  -0.11250  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    51    46   0.23400  1.0 3.0
   34    33    51    52   0.15000  1.0 3.0
   34    33    51    53   0.23400  1.0 3.0
   38    33    51    46   0.62750  1.0 1.0
   38    33    51    46  -0.30950 -1.0 2.0
   38    33    51    46   0.27300  1.0 3.0
   38    33    51    52   0.15000  1.0 3.0
   38    33    51    53   0.62750  1.0 1.0
   38    33    51    53  -0.30950 -1.0 2.0
   38    33    51    53   0.27300  1.0 3.0
   38    40    44    45   0.00000  1.0 1.0
   38    40   -44    46   0.55300  1.0 1.0
   38    40   -44    46   1.25850 -1.0 2.0
   38    40   -44    46  -0.23600  1.0 3.0
   38    40    44    47   0.60050  1.0 1.0
   38    40    44    47   0.05600 -1.0 2.0
   38    40    44    47   0.26150  1.0 3.0
   39    38    40    41   0.00000  1.0 1.0
   39    38    40    44   0.00000  1.0 1.0
   39    38    42    43   0.19450  1.0 3.0
   40    38    42    43   0.91850  1.0 1.0
   40    38    42    43   0.57950  1.0 3.0
   40    44    46    51  -1.11000  1.0 1.0
   40    44    46    51   0.50250 -1.0 2.0
   40    44    46    51   0.47450  1.0 3.0
   40    44    47    48  -0.11250  1.0 3.0
   40    44    47    49  -0.11250  1.0 3.0
   40    44    47    50  -0.11250  1.0 3.0
   41    40    44    45   0.00000  1.0 1.0
   41    40    44    46   0.30150 -1.0 2.0
   41    40    44    47   0.30150 -1.0 2.0
   44    46   -51    33   0.06250  1.0 1.0
   44    46   -51    33  -0.01100 -1.0 2.0
   44    46   -51    33   0.28050  1.0 3.0
   44    46    51    52   0.37050  1.0 3.0
   44    46    51    53  -0.81800  1.0 1.0
   45    44    46    51   0.37050  1.0 3.0
   45    44    47    48   0.15000  1.0 3.0
   45    44    47    49   0.15000  1.0 3.0
   45    44    47    50   0.15000  1.0 3.0
   46    44    47    48   0.23400  1.0 3.0
   46    44    47    49   0.23400  1.0 3.0
   46    44    47    50   0.23400  1.0 3.0
   46    51    53    54   0.37500  1.0 3.0
   51    33    38    39   0.15000  1.0 3.0
   51    33   -38    40  -0.95700  1.0 1.0
   51    33   -38    40  -0.18200 -1.0 2.0
   51    33   -38    40   0.29450  1.0 3.0
   51    33    38    42   0.86500  1.0 1.0
   51    33    38    42  -0.17500 -1.0 2.0
   51    33    38    42   0.20800  1.0 3.0
   51    53    54    55   0.00000  1.0 1.0
   51    53    54    56   0.00000  1.0 1.0
   51    53    54    57   0.05050  1.0 1.0
   51    53    54    57  -1.30700 -1.0 2.0
   51    53    54    57   0.91550  1.0 3.0
   52    51    53    54   0.03000  1.0 3.0
   53    54    57    58   0.15000  1.0 3.0
   54    57    58    59   0.50000  1.0 3.0
   54    57    58    60   0.50000  1.0 3.0
   54    57    58    61   0.15000  1.0 3.0
   55    54    57    58   0.50000  1.0 3.0
   56    54    57    58   0.50000  1.0 3.0
   57    58    61    62   0.05050  1.0 1.0
   57    58    61    62  -1.30700 -1.0 2.0
   57    58    61    62   0.91550  1.0 3.0
   58    61    62    63   0.03000  1.0 3.0
   58    61    62    64   0.03000  1.0 3.0
   58    61    62    65  -2.65550  1.0 1.0
   58    61    62    65  -0.22350 -1.0 2.0
   58    61    62    65   0.24150  1.0 3.0
   59    58    61    62   0.00000  1.0 1.0
   60    58    61    62   0.00000  1.0 1.0
   61    62    65    66   0.23400  1.0 3.0
   61    62    65    67   0.62750  1.0 1.0
   61    62    65    67  -0.30950 -1.0 2.0
   61    62    65    67   0.27300  1.0 3.0
   61    62    65    77   1.11900  1.0 1.0
   61    62    65    77  -1.16350 -1.0 2.0
   61    62    65    77  -0.34150  1.0 3.0
   62    65    67    68   0.15000  1.0 3.0
   62    65    67    69   0.56750  1.0 1.0
   62    65    67    69  -0.07550 -1.0 2.0
   62    65    67    69   0.20000  1.0 3.0
   62    65    67    72   0.86500  1.0 1.0
   62    65    67    72  -0.17500 -1.0 2.0
   62    65    67    72   0.20800  1.0 3.0
   62    65    77    74   0.06250  1.0 1.0
   62    65    77    74  -0.01100 -1.0 2.0
   62    65    77    74   0.28050  1.0 3.0
   63    62    65    66   0.15000  1.0 3.0
   63    62    65    67   0.15000  1.0 3.0
   63    62    65    77   0.23400  1.0 3.0
   64    62    65    66   0.15000  1.0 3.0
   64    62    65    67   0.15000  1.0 3.0
   64    62    65    77   0.23400  1.0 3.0
   65    67    69    70   0.15000  1.0 3.0
   65    67    69    71   0.15000  1.0 3.0
   65    67   -69    74   3.97050  1.0 1.0
   65    67    72    73  -0.11600  1.0 1.0
   65    67    72    73  -0.09450 -1.0 2.0
   65    67    72    73   0.21250  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    69   0.15000  1.0 3.0
   66    65    67    72   0.23400  1.0 3.0
   66    65    77    74   0.37050  1.0 3.0
   67    65   -77    74   0.06250  1.0 1.0
   67    65   -77    74  -0.01100 -1.0 2.0
   67    65   -77    74   0.28050  1.0 3.0
   67    69    74    75   0.15000  1.0 3.0
   67    69    74    76  -0.27100  1.0 1.0
   67    69    74    76  -0.01700 -1.0 2.0
   67    69    74    76  -0.48600  1.0 3.0
   67    69   -74    77   0.62750  1.0 1.0
   67    69   -74    77  -0.30950 -1.0 2.0
   67    69   -74    77   0.27300  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    71   0.15000  1.0 3.0
   68    67    69    74   0.15000  1.0 3.0
   68    67    72    73   0.19450  1.0 3.0
   69    67    72    73  -0.11600  1.0 1.0
   69    67    72    73  -0.09450 -1.0 2.0
   69    67    72    73   0.21250  1.0 3.0
   69    74    76    78   2.08450  1.0 1.0
   69    74    76    78  -0.39300 -1.0 2.0
   69    74    76    78   0.23400  1.0 3.0
   69    74    76    89  -0.43950  1.0 1.0
   69    74    76    89  -0.08100 -1.0 2.0
   69    74    76    89   0.03350  1.0 3.0
   69    74   -77    65   0.06250  1.0 1.0
   69    74   -77    65  -0.01100 -1.0 2.0
   69    74   -77    65   0.28050  1.0 3.0
   70    69    74    75   0.15000  1.0 3.0
   70    69    74    76   0.15000  1.0 3.0
   70    69    74    77   0.23400  1.0 3.0
   71    69    74    75   0.15000  1.0 3.0
   71    69    74    76   0.15000  1.0 3.0
   71    69    74    77   0.23400  1.0 3.0
   74    76    78    79   1.88100 -1.0 2.0
   74    76    78    80  -0.88150  1.0 1.0
   74    76    78    80   2.95600 -1.0 2.0
   74    76    89    87   3.62500 -1.0 2.0
   74    76    89    90   3.04450 -1.0 2.0
   75    74    76    78   0.00000  1.0 1.0
   75    74    76    89   0.00000  1.0 1.0
   75    74    77    65   0.37050  1.0 3.0
   76    74    77    65  -2.37750  1.0 1.0
   76    74    77    65  -0.08150 -1.0 2.0
   76    74    77    65   0.59000  1.0 3.0
   76    78    80    81   7.00000 -1.0 2.0
   76    78    80    83   7.00000 -1.0 2.0
   78    76    89    87   3.62500 -1.0 2.0
   78    76    89    90   2.67200 -1.0 2.0
   78    80    81    82   1.00000 -1.0 2.0
   78    80   -81    87   1.50000 -1.0 2.0
   78    80    83    84   0.00000  1.0 1.0
   78    80    83    85   0.00000  1.0 1.0
   78    80    83    86   0.00000  1.0 1.0
   79    78    80    81   7.00000 -1.0 2.0
   79    78    80    83   7.00000 -1.0 2.0
   80    81    87    88   1.52500 -1.0 2.0
   80    81    87    89   7.00000 -1.0 2.0
   81    80    83    84   0.15000  1.0 3.0
   81    80    83    85   0.15000  1.0 3.0
   81    80    83    86   0.15000  1.0 3.0
   81    87   -89    76   3.00000 -1.0 2.0
   81    87    89    90   3.04450 -1.0 2.0
   82    81    87    88   2.45000 -1.0 2.0
   82    81    87    89   3.04450 -1.0 2.0
   88    87    89    76   2.56700 -1.0 2.0
   88    87    89    90   2.45000 -1.0 2.0
   89    76    78    79   1.44600  1.0 1.0
   89    76   -78    80  -0.18900  1.0 1.0
   89    76   -78    80   1.70900 -1.0 2.0
   83    80    81    82  -0.64400  1.0 1.0
   83    80    81    82   0.26850 -1.0 2.0
   83    80    81    87   1.50000 -1.0 2.0
   77    65    67    68   0.23400  1.0 3.0
   77    65   -67    69   0.62750  1.0 1.0
   77    65   -67    69  -0.30950 -1.0 2.0
   77    65   -67    69   0.27300  1.0 3.0
   77    65    67    72   3.69350  1.0 1.0
   77    65    67    72  -1.82950 -1.0 2.0
   77    74    76    78  -0.28000  1.0 1.0
   77    74    76    78  -1.16550 -1.0 2.0
   77    74    76    89  -2.75650  1.0 1.0
   77    74    76    89  -1.18150 -1.0 2.0
   77    74    76    89   0.81900  1.0 3.0
   72    67    69    70   0.23400  1.0 3.0
   72    67    69    71   0.23400  1.0 3.0
   72    67    69    74   0.86500  1.0 1.0
   72    67    69    74  -0.17500 -1.0 2.0
   72    67    69    74   0.20800  1.0 3.0
   47    44    46    51   0.06250  1.0 1.0
   47    44    46    51  -0.01100 -1.0 2.0
   47    44    46    51   0.28050  1.0 3.0
   42    38    40    41   0.30150 -1.0 2.0
   42    38    40    44   0.55300  1.0 1.0
   42    38    40    44   1.25850 -1.0 2.0
   42    38    40    44  -0.23600  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   38    44    40    41  10.50000 -1.0 2.0
   78    89    76    74   1.00000 -1.0 2.0
   76    79    78    80   1.10000 -1.0 2.0
   81    83    80    78   1.10000 -1.0 2.0
   80    87    81    82  10.50000 -1.0 2.0
   88    81    87    89   1.00000 -1.0 2.0
   76    87    89    90  10.50000 -1.0 2.0
END
