* LIGAND DATABASE FILE (OPLS2005)
*
001      83    86    159    245     461
    1     0 S   NP   _N1_     1    29.35193    99.60562   -22.63869
    2     1 S   H    _HN1     2     1.02791    95.68978   -76.76800
    3     1 S   H    _H1_     3     1.02948    55.38012    31.67153
    4     1 S   H    _H2_     4     1.02830    59.96808   175.85102
    5     1 S   CT   _CA1     5     1.50104   152.03447    98.35861
    6     5 S   HC   _HA1     6     1.09579   105.14997   123.82490
    7     5 S   CO3  _C1_     7     1.53646   112.60310     3.69290
    8     7 S   O2Z  _O11     8     1.26352   115.04625   -40.84799
    9     7 S   O2Z  _O12     9     1.26231   114.94448   138.39177
   10     5 S   CT   _CB1    10     1.53065   107.43510  -118.26649
   11    10 S   HC   HB11    11     1.09836   109.07859   -50.61145
   12    10 S   HC   HB12    12     1.09811   110.55408    65.90964
   13    10 S   CT   _CG1    13     1.53031   112.73188  -171.66464
   14    13 S   HC   HG11    14     1.09597   110.70558   -70.75888
   15    13 S   HC   HG12    15     1.09680   109.71977    48.47609
   16    13 S   C    _CD1    16     1.51838   112.04053   168.76940
   17    16 S   O    _OE1    17     1.22739   123.22491    12.17048
   18    16 S   N    _N2_    18     1.38559   111.70628  -167.77782
   19    18 S   H    _HN2    19     1.01604   118.99924    -0.23407
   20    18 S   CT1  _CA2    20     1.46316   123.57358   175.29098
   21    20 S   HC   _HA2    21     1.09735   109.42232     2.41070
   22    20 S   C    _C2_    22     1.53612   108.67744  -112.92236
   23    22 S   O    _O2_    23     1.23057   122.30647  -150.62303
   24    20 S   CT   _CB2    32     1.53171   111.09435   124.69002
   25    24 S   HC   HB21    33     1.09408   109.42606    52.83638
   26    24 S   HC   HB22    34     1.09484   111.04907   171.68894
   27    22 S   N    _N3_    24     1.38345   113.72569    37.05734
   28    27 S   H    _HN3    25     1.01568   119.50843    -3.62930
   29    24 S   S    _SG2    35     1.82771   110.97065   -69.10904
   30    27 S   CT   _CA3    26     1.45261   123.31098   177.12472
   31    30 S   HC   HA31    27     1.09546   107.55158   -64.13770
   32    30 S   HC   HA32    28     1.09555   107.96064    52.32270
   33    29 S   CT   _C20    36     1.82386    99.75571   156.65818
   34    33 S   HC   _H20    37     1.09507   107.59047    46.11219
   35    33 S   HC   _H21    38     1.09161   109.30913   159.58546
   36    30 S   CO3  _C3_    29     1.52972   114.01438   174.31659
   37    36 S   O2Z  _O31    30     1.26388   116.07046     0.47022
   38    36 S   O2Z  _O32    31     1.26423   114.42153  -179.49063
   39    33 S   CM   _C18    39     1.50542   111.41422   -77.93870
   40    39 S   CMA  _C19    40     1.35416   124.37864   116.40071
   41    40 S   OM   _O37    41     1.26359   128.13149     4.88335
   42    40 S   OS   _O36    42     1.41479   110.02567  -171.66542
   43    42 S   CT   _C16    43     1.43292   105.96930   -17.78354
   44    43 S   HC   _H5_    44     1.09571   105.56806   -92.65996
   45    43 S   CM   _C15    45     1.49821   107.85774   147.41408
   46    45 S   HC   _H19    46     1.08960   114.79117   -58.71707
   47    39 S   CT   _C17    62     1.51397   123.54793   -56.54313
   48    47 S   HC   _H6_    63     1.09891   106.62241    72.13580
   49    45 S   CM   _C14    47     1.34781   126.25127   128.76586
   50    49 S   CT   _C13    48     1.51316   118.79002   164.31943
   51    50 S   HC   _H17    49     1.09737   110.25321    20.19668
   52    50 S   HC   _H18    50     1.09601   110.61309   137.07779
   53    49 S   CT   _C21    78     1.50813   124.32118    -4.68483
   54    53 S   HC   _H22    79     1.09619   112.16544   178.51352
   55    53 S   HC   _H23    80     1.09601   108.82700   -64.32613
   56    50 S   CT   _C12    51     1.53900   110.70966  -100.15108
   57    56 S   HC   _H15    52     1.09617   109.10551   162.44154
   58    56 S   HC   _H16    53     1.09548   109.74738   -82.15674
   59    56 S   C3T  _C11    54     1.50172   111.53165    41.69607
   60    59 S   HC   _H4_    55     1.08247   112.75844    70.59017
   61    59 S   C3T  _C10    56     1.53700   121.71608   -80.42228
   62    61 S   CT   _C9_    57     1.51423   118.02869   157.21338
   63    62 S   HC   _H13    58     1.09922   106.54011   122.16782
   64    62 S   HC   _H14    59     1.09879   110.12102    10.18088
   65    61 S   CO   _C22    75     1.51791   121.82969    -8.89088
   66    65 S   HC   _H7_    76     1.09567   111.78219   -32.05124
   67    59 S   O3T  _O35    83     1.42105   116.44499  -148.35710
   68    62 S   CT   _C8_    60     1.55257   118.45467  -115.28241
   69    68 S   HC   _H3_    61     1.09333   111.07616   -44.42988
   70    65 S   OS   _O38    77     1.42650   111.13852    90.91131
   71    65 S   OH   _O39    81     1.42774   108.57098  -148.75718
   72    71 S   HO   _H24    82     0.97150   106.78359   157.80520
   73    68 S   OS   _O34    64     1.45479   103.70971  -160.69026
   74    73 S   CO4  _C7_    65     1.36303   117.35488    94.26488
   75    74 S   O    _O33    66     1.22286   126.28587     4.89641
   76    74 S   CM   _C5_    67     1.48767   109.93672  -174.20519
   77    76 S   CM   _C6_    68     1.34142   117.20921  -162.16275
   78    77 S   HC   _H11    69     1.08547   120.94341  -178.76869
   79    77 S   HC   _H12    70     1.08543   122.38678     1.60291
   80    76 S   CT   _C4_    71     1.49565   120.22994    20.42258
   81    80 S   HC   _H8_    72     1.09258   110.48714   -75.34811
   82    80 S   HC   _H9_    73     1.09495   110.86283    45.50693
   83    80 S   HC   _H10    74     1.09550   111.72012   164.98049
  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   6   5   4   3
  10   4   3   2   1   1  12   8   3   8  12   6  13   4  10   4
  12  13   6   5   8   3   2   8   5   4  11   4  12  11   6   5
   6   4   3   5   2   2   1   1   5   9   3   7   6   2   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    47  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    68    47    48  
   35    39    40    47  
   39    40    47  
   37    38  
   38  
    0  
   40    41    42    43    44    45    62    68    69    47    48    73  
   41    42    43    44    45    68    47    48  
   42    43    47  
   43    44    45    46    49    68    47    48  
   44    45    46    49    50    62    68    69    47    48    73    53  
   45    46    49    68    47    48  
   46    49    50    51    52    56    68    47    48    70    53    54    55  
   49    50    47    53  
   48    73    74    49    61    62    63    64    68    69  
   73    62    68    69  
   50    51    52    56    57    58    59    65    70    53    54    55  
   51    52    56    57    58    59    60    61    70    53    54    55    67  
   52    56    57    58    59    53  
   56    57    58    59    53  
   54    55    71    56    61    65    66    70  
   55    65    70  
   65    70  
   57    58    59    60    61    62    65    67  
   58    59    60    61    67  
   59    60    61    67  
   60    61    62    63    64    68    65    66    70    71    67  
   61    62    65    67  
   62    63    64    68    69    73    65    66    70    71    72    67  
   63    64    68    69    73    74    65    66    70    71    67  
   64    68    69    73    65    67  
   68    69    73    65    67  
   66    70    71    72    67    68  
   70    71    72    67  
   68    70    71  
   69    73    74    75    76  
   73    74  
   71    72  
   72  
    0  
   74    75    76    77    80  
   75    76    77    78    79    80    81    82    83  
   76    77    80  
   77    78    79    80    81    82    83  
   78    79    80    81    82    83  
   79    80  
   80  
   81    82    83  
   82    83  
   83  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.209000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   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   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660   0.176200   1.9750   1.7500   0.005000000  -0.741685710
   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   0.264700   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   67   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   68   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   70   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   71   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   74   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   75   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   76   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   77   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    47   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   317.000  1.510
   43    47   268.000  1.529
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    50   317.000  1.510
   49    53   317.000  1.510
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    56   268.000  1.529
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   275.000  1.510
   59    60   340.000  1.088
   59    61   260.000  1.509
   59    67   335.000  1.432
   61    62   275.000  1.510
   61    65   275.000  1.510
   61    67   335.000  1.432
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    68   268.000  1.529
   68    69   340.000  1.090
   68    47   268.000  1.529
   68    73   320.000  1.410
   47    48   340.000  1.090
   73    74   214.000  1.327
   74    75   570.000  1.229
   74    76   320.000  1.462
   76    77   549.000  1.340
   76    80   317.000  1.510
   77    78   340.000  1.080
   77    79   340.000  1.080
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   65    66   340.000  1.090
   65    70   320.000  1.380
   65    71   380.000  1.407
   70    53   320.000  1.410
   53    54   340.000  1.090
   53    55   340.000  1.090
   71    72   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    47    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    42    80.00000  120.01400
   39    47    43    70.00000  112.02700
   39    47    68    70.00000  112.02700
   39    47    48    35.00000  109.50000
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    85.00000  110.90400
   42    43    47    50.00000  109.50000
   43    45    46    35.00000  117.00000
   43    45    49    70.00000  124.00000
   43    47    68    58.35000  112.70000
   43    47    48    37.50000  110.70000
   45    43    44    35.00000  109.50000
   45    49    50    70.00000  124.00000
   45    49    53    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    50    51    35.00000  109.50000
   49    50    52    35.00000  109.50000
   49    50    56    70.00000  112.02700
   49    53    70    85.00000  110.90400
   49    53    54    35.00000  109.50000
   49    53    55    35.00000  109.50000
   50    56    57    37.50000  110.70000
   50    56    58    37.50000  110.70000
   50    56    59    70.00000  112.37300
   52    50    51    33.00000  107.80000
   56    50    51    37.50000  110.70000
   56    50    52    37.50000  110.70000
   56    59    60    40.00000  115.04500
   56    59    61    60.00000  120.94000
   56    59    67    80.00000  116.47100
   58    56    57    33.00000  107.80000
   59    56    57    45.00000  109.38400
   59    56    58    45.00000  109.38400
   59    61    62    60.00000  120.94000
   59    61    65    60.00000  120.94000
   59    61    67    15.00000   60.43100
   59    67    61    15.00000   59.14900
   61    59    60    37.50000  117.20000
   61    62    63    45.00000  109.38400
   61    62    64    45.00000  109.38400
   61    62    68    70.00000  112.37300
   61    65    66    45.00000  112.01100
   61    65    70    90.00000  108.56700
   61    65    71    90.00000  110.19100
   62    68    69    37.50000  110.70000
   62    68    47    58.35000  112.70000
   62    68    73    50.00000  109.50000
   64    62    63    33.00000  107.80000
   68    62    63    37.50000  110.70000
   68    62    64    37.50000  110.70000
   68    47    48    37.50000  110.70000
   68    73    74    83.00000  116.90000
   47    39    40    70.00000  124.00000
   47    43    44    37.50000  110.70000
   47    43    45    70.00000  112.02700
   47    68    69    37.50000  110.70000
   73    68    69    35.00000  109.50000
   73    68    47    50.00000  109.50000
   73    74    75    83.00000  123.40000
   73    74    76    90.00000  111.29400
   74    76    77    65.00000  118.96000
   74    76    80    65.00000  116.34900
   76    74    75    80.00000  123.72100
   76    77    78    35.00000  120.00000
   76    77    79    35.00000  120.00000
   76    80    81    35.00000  109.50000
   76    80    82    35.00000  109.50000
   76    80    83    35.00000  109.50000
   79    77    78    35.00000  117.00000
   80    76    77    70.00000  124.00000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   65    61    62    75.00000  109.43000
   65    70    53    60.00000  109.50000
   65    71    72    70.00000  107.92000
   70    65    66    35.00000  109.50000
   70    53    54    35.00000  109.50000
   70    53    55    35.00000  109.50000
   53    49    50    65.00000  117.92700
   55    53    54    33.00000  107.80000
   71    65    66    60.00000  108.02500
   71    65    70   110.00000  112.08000
   67    59    60    50.00000  114.27700
   67    59    61    15.00000   60.43100
   67    61    62    80.00000  116.47100
   67    61    65    80.00000  116.47100
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  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    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    47   0.30250  1.0 1.0
   29    33    39    47  -0.14950 -1.0 2.0
   29    33    39    47   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    47    43   0.46850  1.0 1.0
   33    39    47    43   0.08550 -1.0 2.0
   33    39    47    43   0.09800  1.0 3.0
   33    39    47    68   0.46850  1.0 1.0
   33    39    47    68   0.08550 -1.0 2.0
   33    39    47    68   0.09800  1.0 3.0
   33    39    47    48   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    47   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    47   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   40    39   -47    43   0.09850  1.0 1.0
   40    39   -47    43   0.15250 -1.0 2.0
   40    39   -47    43  -0.50650  1.0 3.0
   40    39    47    68   0.09850  1.0 1.0
   40    39    47    68   0.15250 -1.0 2.0
   40    39    47    68  -0.50650  1.0 3.0
   40    39    47    48   0.00000  1.0 1.0
   40    42    43    44   0.08050  1.0 3.0
   40    42    43    45  -0.48150  1.0 1.0
   40    42    43    45   0.09250 -1.0 2.0
   40    42    43    45  -0.12850  1.0 3.0
   40    42   -43    47  -0.46850  1.0 1.0
   40    42   -43    47   0.09300 -1.0 2.0
   40    42   -43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43    45    46   0.00000  1.0 1.0
   42    43    45    49   0.39000  1.0 1.0
   42    43    45    49  -0.05800 -1.0 2.0
   42    43    45    49  -0.55150  1.0 3.0
   42    43   -47    39   0.61850  1.0 1.0
   42    43   -47    39  -0.22750 -1.0 2.0
   42    43   -47    39   0.15300  1.0 3.0
   42    43    47    68   0.62750  1.0 1.0
   42    43    47    68  -0.30950 -1.0 2.0
   42    43    47    68   0.27300  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   43    45    49    50   7.00000 -1.0 2.0
   43    45    49    53   7.00000 -1.0 2.0
   44    43    45    46   0.33100  1.0 3.0
   44    43    45    49   0.00000  1.0 1.0
   44    43    47    39   0.15000  1.0 3.0
   44    43    47    68   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   45    43    47    39   0.31000  1.0 1.0
   45    43    47    39   0.14700 -1.0 2.0
   45    43    47    39   0.07550  1.0 3.0
   45    43    47    68   0.34400  1.0 1.0
   45    43    47    68   0.09450 -1.0 2.0
   45    43    47    68   0.11100  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    49    50    51   0.00000  1.0 1.0
   45    49    50    52   0.00000  1.0 1.0
   45    49    50    56   0.09850  1.0 1.0
   45    49    50    56   0.15250 -1.0 2.0
   45    49    50    56  -0.50650  1.0 3.0
   45    49    53    70   0.39000  1.0 1.0
   45    49    53    70  -0.05800 -1.0 2.0
   45    49    53    70  -0.55150  1.0 3.0
   45    49    53    54   0.00000  1.0 1.0
   45    49    53    55   0.00000  1.0 1.0
   46    45    49    50   7.00000 -1.0 2.0
   46    45    49    53   7.00000 -1.0 2.0
   49    50    56    57   0.15000  1.0 3.0
   49    50    56    58   0.15000  1.0 3.0
   49    50    56    59   0.34400  1.0 1.0
   49    50    56    59   0.09450 -1.0 2.0
   49    50    56    59   0.11100  1.0 3.0
   50    49    53    70   0.09700  1.0 1.0
   50    49    53    70   0.15600 -1.0 2.0
   50    49    53    70  -0.50800  1.0 3.0
   50    49    53    54   0.34800  1.0 3.0
   50    49    53    55   0.34800  1.0 3.0
   50    56    59    60   0.15000  1.0 3.0
   50    56    59    61   0.07850  1.0 1.0
   50    56    59    61  -0.03950 -1.0 2.0
   50    56    59    61   0.67350  1.0 3.0
   50    56    59    67   0.02550  1.0 1.0
   50    56    59    67  -0.02600 -1.0 2.0
   50    56    59    67   1.20400  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    56    59   0.15000  1.0 3.0
   52    50    56    57   0.15000  1.0 3.0
   52    50    56    58   0.15000  1.0 3.0
   52    50    56    59   0.15000  1.0 3.0
   56    59    61    62   0.56750  1.0 1.0
   56    59    61    62  -0.07550 -1.0 2.0
   56    59    61    62   0.20000  1.0 3.0
   56    59    61    65   3.97050  1.0 1.0
   56    59   -61    67   0.02550  1.0 1.0
   56    59   -61    67  -0.02600 -1.0 2.0
   56    59   -61    67   1.20400  1.0 3.0
   56    59   -67    61   0.06250  1.0 1.0
   56    59   -67    61  -0.01100 -1.0 2.0
   56    59   -67    61   0.28050  1.0 3.0
   57    56    59    60   0.15000  1.0 3.0
   57    56    59    61   0.15000  1.0 3.0
   57    56    59    67   0.23400  1.0 3.0
   58    56    59    60   0.15000  1.0 3.0
   58    56    59    61   0.15000  1.0 3.0
   58    56    59    67   0.23400  1.0 3.0
   59    61    62    63   0.15000  1.0 3.0
   59    61    62    64   0.15000  1.0 3.0
   59    61    62    68   0.07850  1.0 1.0
   59    61    62    68  -0.03950 -1.0 2.0
   59    61    62    68   0.67350  1.0 3.0
   59    61    65    66   0.15000  1.0 3.0
   59    61    65    70  -0.26800  1.0 1.0
   59    61    65    70   0.69150 -1.0 2.0
   59    61    65    70  -0.48750  1.0 3.0
   59    61    65    71   0.86500  1.0 1.0
   59    61    65    71  -0.17500 -1.0 2.0
   59    61    65    71   0.20800  1.0 3.0
   60    59    61    62   0.15000  1.0 3.0
   60    59    61    65   0.15000  1.0 3.0
   60    59   -61    67   0.23400  1.0 3.0
   60    59   -67    61   0.36800  1.0 3.0
   61    62    68    69   0.15000  1.0 3.0
   61    62    68    47   0.47050  1.0 1.0
   61    62    68    47   0.03900 -1.0 2.0
   61    62    68    47   0.20100  1.0 3.0
   61    62    68    73  -0.26800  1.0 1.0
   61    62    68    73   0.69150 -1.0 2.0
   61    62    68    73  -0.48750  1.0 3.0
   61    65    70    53   0.06250  1.0 1.0
   61    65    70    53  -0.01100 -1.0 2.0
   61    65    70    53   0.28050  1.0 3.0
   61    65    71    72  -0.11600  1.0 1.0
   61    65    71    72  -0.09450 -1.0 2.0
   61    65    71    72   0.21250  1.0 3.0
   62    61    65    66   0.15000  1.0 3.0
   62    61    65    70   0.62750  1.0 1.0
   62    61    65    70  -0.30950 -1.0 2.0
   62    61    65    70   0.27300  1.0 3.0
   62    61    65    71   0.86500  1.0 1.0
   62    61    65    71  -0.17500 -1.0 2.0
   62    61    65    71   0.20800  1.0 3.0
   62    61   -67    59   0.06250  1.0 1.0
   62    61   -67    59  -0.01100 -1.0 2.0
   62    61   -67    59   0.28050  1.0 3.0
   62    68    47    39   0.34400  1.0 1.0
   62    68    47    39   0.09450 -1.0 2.0
   62    68    47    39   0.11100  1.0 3.0
   62    68    47    43   0.56750  1.0 1.0
   62    68    47    43  -0.07550 -1.0 2.0
   62    68    47    43   0.20000  1.0 3.0
   62    68    47    48   0.15000  1.0 3.0
   62    68    73    74  -0.25900  1.0 1.0
   62    68    73    74  -0.47000 -1.0 2.0
   62    68    73    74   0.11750  1.0 3.0
   63    62    68    69   0.15000  1.0 3.0
   63    62    68    47   0.15000  1.0 3.0
   63    62    68    73   0.23400  1.0 3.0
   64    62    68    69   0.15000  1.0 3.0
   64    62    68    47   0.15000  1.0 3.0
   64    62    68    73   0.23400  1.0 3.0
   68    73    74    75   3.00000 -1.0 2.0
   68    73    74    76   2.00000 -1.0 2.0
   69    68    47    39   0.15000  1.0 3.0
   69    68    47    43   0.15000  1.0 3.0
   69    68    47    48   0.15000  1.0 3.0
   69    68    73    74   0.08050  1.0 3.0
   47    39    40    41   7.00000 -1.0 2.0
   47    39   -40    42   7.00000 -1.0 2.0
   47    43    45    46   0.00000  1.0 1.0
   47    43    45    49   0.09850  1.0 1.0
   47    43    45    49   0.15250 -1.0 2.0
   47    43    45    49  -0.50650  1.0 3.0
   47    68    73    74  -0.25900  1.0 1.0
   47    68    73    74  -0.47000 -1.0 2.0
   47    68    73    74   0.11750  1.0 3.0
   73    68    47    39   0.61850  1.0 1.0
   73    68    47    39  -0.22750 -1.0 2.0
   73    68    47    39   0.15300  1.0 3.0
   73    68    47    43   0.62750  1.0 1.0
   73    68    47    43  -0.30950 -1.0 2.0
   73    68    47    43   0.27300  1.0 3.0
   73    68    47    48   0.23400  1.0 3.0
   73    74    76    77  -0.56150  1.0 1.0
   73    74    76    77   2.19150 -1.0 2.0
   73    74    76    80  -0.15000  1.0 1.0
   73    74    76    80   0.89550 -1.0 2.0
   73    74    76    80  -0.06900  1.0 3.0
   74    76    77    78   7.00000 -1.0 2.0
   74    76    77    79   7.00000 -1.0 2.0
   74    76    80    81   0.15000  1.0 3.0
   74    76    80    82   0.15000  1.0 3.0
   74    76    80    83   0.15000  1.0 3.0
   75    74    76    77   1.00000 -1.0 2.0
   75    74    76    80  -0.64400  1.0 1.0
   75    74    76    80   0.26850 -1.0 2.0
   77    76    80    81   0.00000  1.0 1.0
   77    76    80    82   0.00000  1.0 1.0
   77    76    80    83   0.00000  1.0 1.0
   80    76    77    78   7.00000 -1.0 2.0
   80    76    77    79   7.00000 -1.0 2.0
   65    61    62    63   0.15000  1.0 3.0
   65    61    62    64   0.15000  1.0 3.0
   65    61    62    68   3.97050  1.0 1.0
   65    61   -67    59   0.06250  1.0 1.0
   65    61   -67    59  -0.01100 -1.0 2.0
   65    61   -67    59   0.28050  1.0 3.0
   65    70    53    49  -0.77900  1.0 1.0
   65    70    53    49  -0.36900 -1.0 2.0
   65    70    53    49   0.40400  1.0 3.0
   65    70    53    54   0.37050  1.0 3.0
   65    70    53    55   0.37050  1.0 3.0
   66    65    70    53   0.37050  1.0 3.0
   66    65    71    72   0.19450  1.0 3.0
   70    65    71    72  -0.50000  1.0 1.0
   70    65    71    72  -0.73950 -1.0 2.0
   70    65    71    72   0.17150  1.0 3.0
   53    49    50    51   0.34800  1.0 3.0
   53    49    50    52   0.34800  1.0 3.0
   53    49    50    56   0.46850  1.0 1.0
   53    49    50    56   0.08550 -1.0 2.0
   53    49    50    56   0.09800  1.0 3.0
   71    65    70    53  -0.70900  1.0 1.0
   71    65    70    53  -1.18000 -1.0 2.0
   71    65    70    53   0.91650  1.0 3.0
   67    59   -61    62   0.02550  1.0 1.0
   67    59   -61    62  -0.02600 -1.0 2.0
   67    59   -61    62   1.20400  1.0 3.0
   67    59   -61    65   0.02550  1.0 1.0
   67    59   -61    65  -0.02600 -1.0 2.0
   67    59   -61    65   1.20400  1.0 3.0
   67    61    62    63   0.23400  1.0 3.0
   67    61    62    64   0.23400  1.0 3.0
   67    61    62    68   0.02550  1.0 1.0
   67    61    62    68  -0.02600 -1.0 2.0
   67    61    62    68   1.20400  1.0 3.0
   67    61    65    66   0.23400  1.0 3.0
   67    61    65    70   1.11900  1.0 1.0
   67    61    65    70  -1.16350 -1.0 2.0
   67    61    65    70  -0.34150  1.0 3.0
   67    61    65    71   3.69350  1.0 1.0
   67    61    65    71  -1.82950 -1.0 2.0
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
   37    30    36    38  10.50000 -1.0 2.0
   33    47    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   43    46    45    49   1.10000 -1.0 2.0
   50    53    49    45   1.10000 -1.0 2.0
   73    76    74    75  10.50000 -1.0 2.0
   74    80    76    77  15.00000 -1.0 2.0
   78    79    77    76  15.00000 -1.0 2.0
END
