* LIGAND DATABASE FILE (OPLS2005)
*
001      87    90    159    246     462
    1     0 S   NP   _N1_     1    35.11485   101.76301   -20.33938
    2     1 S   H    _HN1     2     1.03476   137.76315   -29.32092
    3     1 S   H    _H1_     3     1.02829    71.28898  -124.80454
    4     1 S   H    _H2_     4     1.02692   112.88222   133.50626
    5     1 S   CT   _CA1     5     1.50204    41.28261    37.15995
    6     5 S   HC   _HA1     6     1.09400   104.80785   154.41309
    7     5 S   CO3  _C1_     7     1.53842   113.48112    34.13783
    8     7 S   O2Z  _O11     8     1.26481   115.12853   -21.72633
    9     7 S   O2Z  _O12     9     1.26264   115.31941   157.97811
   10     5 S   CT   _CB1    10     1.52976   107.30581   -86.96739
   11    10 S   HC   HB11    11     1.09490   109.32407   -36.35496
   12    10 S   HC   HB12    12     1.09832   110.47582    79.16727
   13    10 S   CT   _CG1    13     1.53288   113.20573  -158.72253
   14    13 S   HC   HG11    14     1.09534   110.78498   -91.20486
   15    13 S   HC   HG12    15     1.09478   111.71443    28.29377
   16    13 S   C    _CD1    16     1.51500   109.77831   148.29221
   17    16 S   O    _OE1    17     1.22804   122.06387   102.97941
   18    16 S   N    _N2_    18     1.38548   112.37687   -74.58570
   19    18 S   H    _HN2    19     1.01873   118.77469    -2.55021
   20    18 S   CT1  _CA2    20     1.45606   122.94826   170.14673
   21    20 S   HC   _HA2    21     1.09673   109.04542    29.99132
   22    20 S   C    _C2_    22     1.53373   107.98035   -86.14404
   23    22 S   O    _O2_    23     1.23212   120.77216   144.10351
   24    20 S   CT   _CB2    32     1.53034   112.08285   154.33617
   25    24 S   HC   HB21    33     1.08854   109.45127    48.30331
   26    24 S   HC   HB22    34     1.09605   109.68358   164.83940
   27    22 S   N    _N3_    24     1.38554   114.93707   -43.25674
   28    27 S   H    _HN3    25     1.01775   119.75315    -0.37742
   29    24 S   S    _SG2    35     1.83071   112.87843   -77.32798
   30    27 S   CT   _CA3    26     1.45438   122.57768  -176.06090
   31    30 S   HC   HA31    27     1.09562   108.54859   -41.05436
   32    30 S   HC   HA32    28     1.09580   106.76941    74.97370
   33    29 S   CT   _C16    36     1.88747   103.23844   115.89419
   34    30 S   CO3  _C3_    29     1.52981   114.98052  -163.08598
   35    34 S   O2Z  _O31    30     1.26352   116.38002    23.94775
   36    34 S   O2Z  _O32    31     1.26524   114.45633  -157.38143
   37    33 S   CM   _C15    37     1.51668   108.20587   -66.38328
   38    37 S   HC   _H8_    38     1.09109   115.37887   -53.98578
   39    33 S   CT   _C17    76     1.59141   110.32580    57.77699
   40    39 S   OM   _O37    77     1.33210   110.43758    83.66807
   41    39 S   HC   _H3_    78     1.09254   107.42008   -43.27635
   42    33 S   OS   _O38    83     1.46108   109.92239   175.96745
   43    37 S   CMA  _C14    39     1.35089   128.14081   130.27823
   44    43 S   OM   _O39    40     1.26750   127.58673   171.96009
   45    42 S   CT   _C20    84     1.41933   118.81564    66.00529
   46    45 S   HC   _H10    85     1.09401   107.70595  -169.01909
   47    45 S   HC   _H11    86     1.09351   110.79745    73.88406
   48    45 S   HC   _H12    87     1.09240   112.43968   -50.27619
   49    43 S   CT   _C13    41     1.57792   119.06466    -5.56091
   50    49 S   CMA  _C12    42     1.59619   114.63105   -95.41760
   51    50 S   OM   _O34    43     1.26733   113.09449   -26.26813
   52    49 S   OH   _O40    81     1.45077   109.69303   145.79123
   53    52 S   HO   _H13    82     0.97393   105.27710    31.44176
   54    50 S   CM   _C10    44     1.36185   117.67985   154.50859
   55    54 S   CM   _C9_    45     1.44871   123.22849     4.21580
   56    54 S   CO4  _C11    55     1.51068   120.04005  -175.41469
   57    56 S   O    _O33    56     1.22476   122.49176    29.20034
   58    55 S   CM   _C8_    46     1.34035   122.11415   166.28011
   59    58 S   HC   _H7_    47     1.08593   121.61432   179.52317
   60    55 S   CO4  _C19    73     1.49111   119.86492   -13.99430
   61    60 S   O    _O35    74     1.23113   121.38394   166.69372
   62    58 S   CA   _C7_    48     1.46726   120.89879    -2.53559
   63    49 S   CT   _C18    75     1.57766   108.67546    29.90794
   64    62 S   CA   _C21    49     1.40323   118.56646  -172.10146
   65    64 S   HA   _H14    50     1.08681   118.49449    -0.41307
   66    63 S   OH   _O36    79     1.43633   109.36226    64.10615
   67    66 S   HO   _H9_    80     0.97389   105.80970  -166.44108
   68    64 S   CA   _C22    51     1.39437   120.74073   179.96044
   69    68 S   CA   _C23    52     1.40592   118.66669    -1.22141
   70    68 S   OS   _O43    68     1.37144   124.76188   178.67057
   71    69 S   CA   _C5_    53     1.41300   122.23274     0.55567
   72    69 S   CO4  _C24    61     1.47250   117.86622   179.02401
   73    72 S   O    _O41    62     1.21835   123.79259  -101.73977
   74    70 S   CT   _C26    69     1.42231   117.49925     0.07662
   75    74 S   HC   _H18    70     1.09428   107.72769  -179.87489
   76    74 S   HC   _H19    71     1.09492   111.12654    62.42567
   77    74 S   HC   _H20    72     1.09494   111.14676   -62.16172
   78    62 S   CA   _C6_    54     1.40814   121.31066     8.11007
   79    71 S   CT   _C4_    57     1.50875   120.45588  -178.85465
   80    79 S   HC   _H4_    58     1.09433   110.19416  -101.75246
   81    79 S   HC   _H5_    59     1.09384   112.71099    18.91628
   82    79 S   HC   _H6_    60     1.09504   110.72662   136.33014
   83    72 S   OS   _O42    63     1.35597   107.57672    79.31899
   84    83 S   CT   _C25    64     1.42977   114.79852   179.41183
   85    84 S   HC   _H15    65     1.09327   108.13074   179.68286
   86    84 S   HC   _H16    66     1.09431   110.31108    60.96427
   87    84 S   HC   _H17    67     1.09430   110.28099   -61.60646
  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
  16   2   1   1  12   5  14   6   5   6  10   4   3   2   1   1
  12  12   5   5   1  11  11   9   3  10   4   5   2   8   2   8
   4   1   1  12  12   6   8   8   2   3   2   1   1   4   3   2
   1   1   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    63    39    40    41    42    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    49    60    63    39    40    41    66    42    45    46    47    48  
   35    36  
   36  
    0  
   38    43    44    49    50    63    39    40    41    52    42    45  
   43    44    49    39    42  
   40    41    66    67    52    42    45    43    49    50    55    60    61    63  
   41    66    42    49    60    63  
   66    42    49    60    63  
   45    46    47    48    43    63  
   44    49    50    51    54    60    63    66    52    53  
   49    50    63    52  
   46    47    48  
   47    48  
   48  
    0  
   50    51    54    55    56    60    61    63    66    67    52    53  
   51    54    55    58    78    56    57    60    63    66    52    53  
   54    55    56    63    52  
   53    54    60    63    66  
   63  
   55    58    59    62    71    78    56    57    60    61    63  
   58    59    62    64    78    56    57    60    61    63    66  
   57    79    60    58    62    64    69    71    78  
   62    71    78  
   59    62    64    65    68    71    78    60    61    63  
   62    64    78    60  
   61    63    66    67    62  
   63    66  
   64    65    68    69    71    78    79    70  
   66    67  
   65    68    69    71    78    72    70    74  
   68    69    78    70  
   67  
    0  
   69    71    78    79    72    73    83    70    74    75    76    77  
   71    78    79    80    81    82    72    73    83    84    70    74  
   74    75    76    77    71    72  
   78    79    80    81    82    72    73    83  
   73    83    84    85    86    87    78    79  
   83    84  
   75    76    77  
   76    77  
   77  
    0  
   79    80    81    82  
   80    81    82  
   81    82  
   82  
    0  
   84    85    86    87  
   85    86    87  
   86    87  
   87  
    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  -0.316400   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   0.417900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.785200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   40   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   41   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   50   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   51   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   52   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   53   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   54   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   55   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   56   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   58   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   59   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   60   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   63   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   64   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   65   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   66   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   69   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   70   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   71   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.7500   0.1050   0.625000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   79   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   84   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   86   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   87   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   317.000  1.510
   33    39   268.000  1.529
   33    42   320.000  1.410
   37    38   340.000  1.080
   37    43   465.000  1.376
   43    44   745.000  1.250
   43    49   270.000  1.512
   49    50   270.000  1.512
   49    63   268.000  1.529
   49    52   320.000  1.410
   50    51   745.000  1.250
   50    54   465.000  1.376
   54    55   380.000  1.444
   54    56   320.000  1.462
   55    58   549.000  1.340
   55    60   320.000  1.462
   58    59   340.000  1.080
   58    62   320.000  1.460
   62    64   469.000  1.400
   62    78   469.000  1.400
   64    65   367.000  1.080
   64    68   469.000  1.400
   68    69   469.000  1.400
   68    70   450.000  1.364
   69    71   469.000  1.400
   69    72   310.000  1.470
   71    78   469.000  1.400
   71    79   317.000  1.510
   78    56   310.000  1.470
   56    57   570.000  1.229
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   72    73   570.000  1.229
   72    83   214.000  1.327
   83    84   320.000  1.410
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   70    74   320.000  1.410
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   60    61   570.000  1.229
   60    63   317.000  1.522
   63    39   268.000  1.529
   63    66   320.000  1.410
   39    40   570.000  1.307
   39    41   340.000  1.090
   66    67   553.000  0.945
   52    53   553.000  0.945
   42    45   320.000  1.410
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  112.20000
   29    33    39    75.00000  111.63000
   29    33    42    85.00000  114.68000
   33    37    38    35.00000  117.00000
   33    37    43    70.00000  124.00000
   33    39    63    58.35000  112.70000
   33    39    40    50.00000  109.50000
   33    39    41    37.50000  110.70000
   33    42    45    60.00000  109.50000
   37    43    44    65.00000  137.10300
   37    43    49    65.00000  122.18000
   43    37    38    40.00000  120.50800
   43    49    50    70.00000  110.12100
   43    49    63    70.00000  112.02700
   43    49    52    90.00000  110.39200
   49    43    44    85.00000  112.85300
   49    50    51    85.00000  112.85300
   49    50    54    65.00000  122.18000
   49    63    60    63.00000  111.10000
   49    63    39    58.35000  112.70000
   49    63    66    50.00000  109.50000
   49    52    53    55.00000  108.50000
   50    54    55    70.00000  117.34000
   50    54    56    60.00000  125.92000
   54    50    51    65.00000  137.10300
   54    55    58    70.00000  123.01800
   54    55    60    65.00000  118.96000
   54    56    78    65.00000  117.02400
   54    56    57    80.00000  123.72100
   55    58    59    35.00000  120.00000
   55    58    62    60.00000  123.20500
   55    60    61    80.00000  123.72100
   55    60    63    65.00000  118.62400
   58    62    64    60.00000  120.93500
   58    62    78    60.00000  120.93500
   62    58    59    40.00000  117.26300
   62    64    65    35.00000  120.00000
   62    64    68    63.00000  120.00000
   62    78    71    63.00000  120.00000
   62    78    56    60.00000  119.52600
   64    68    69    63.00000  120.00000
   64    68    70    70.00000  120.00000
   68    64    65    35.00000  120.00000
   68    69    71    63.00000  120.00000
   68    69    72    60.00000  119.52600
   68    70    74    75.00000  111.00000
   69    71    78    63.00000  120.00000
   69    71    79    70.00000  120.00000
   69    72    73    75.00000  123.78400
   69    72    83    81.00000  111.40000
   71    78    56    60.00000  119.52600
   71    79    80    35.00000  109.50000
   71    79    81    35.00000  109.50000
   71    79    82    35.00000  109.50000
   78    62    64    63.00000  120.00000
   78    56    57    75.00000  123.78400
   56    54    55    65.00000  118.96000
   79    71    78    70.00000  120.00000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   72    69    71    60.00000  119.52600
   72    83    84    83.00000  116.90000
   83    72    73    83.00000  123.40000
   83    84    85    35.00000  109.50000
   83    84    86    35.00000  109.50000
   83    84    87    35.00000  109.50000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   70    68    69    70.00000  120.00000
   70    74    75    35.00000  109.50000
   70    74    76    35.00000  109.50000
   70    74    77    35.00000  109.50000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   60    55    58    65.00000  118.96000
   60    63    39    63.00000  111.10000
   60    63    66    90.00000  109.61100
   63    49    50    70.00000  112.02700
   63    60    61    80.00000  120.40000
   63    39    40    50.00000  109.50000
   63    39    41    37.50000  110.70000
   63    66    67    55.00000  108.50000
   39    33    37    70.00000  112.02700
   41    39    40    45.00000  125.66300
   66    63    39    50.00000  109.50000
   52    49    50    90.00000  110.39200
   52    49    63    50.00000  109.50000
   42    33    37    85.00000  110.90400
   42    33    39    50.00000  109.50000
   42    45    46    35.00000  109.50000
   42    45    47    35.00000  109.50000
   42    45    48    35.00000  109.50000
   47    45    46    33.00000  107.80000
   48    45    46    33.00000  107.80000
   48    45    47    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   24    29    33    42   0.13850  1.0 1.0
   24    29    33    42  -1.34450 -1.0 2.0
   24    29    33    42   0.57400  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    37    38   0.00000  1.0 1.0
   29    33    37    43   0.42700  1.0 1.0
   29    33    37    43  -0.70350 -1.0 2.0
   29    33    37    43  -0.43150  1.0 3.0
   29    33    39    63   0.44750  1.0 1.0
   29    33    39    63  -0.17800 -1.0 2.0
   29    33    39    63   0.20200  1.0 3.0
   29    33    39    40   0.56750  1.0 1.0
   29    33    39    40  -0.07550 -1.0 2.0
   29    33    39    40   0.20000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    42    45   0.14700  1.0 1.0
   29    33    42    45  -1.16150 -1.0 2.0
   29    33    42    45   0.48700  1.0 3.0
   33    37    43    44   7.00000 -1.0 2.0
   33    37    43    49   7.00000 -1.0 2.0
   33    42    45    46   0.37050  1.0 3.0
   33    42    45    47   0.37050  1.0 3.0
   33    42    45    48   0.37050  1.0 3.0
   37    33    39    63   0.34400  1.0 1.0
   37    33    39    63   0.09450 -1.0 2.0
   37    33    39    63   0.11100  1.0 3.0
   37    33    39    40   0.61850  1.0 1.0
   37    33    39    40  -0.22750 -1.0 2.0
   37    33    39    40   0.15300  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    42    45  -0.77900  1.0 1.0
   37    33    42    45  -0.36900 -1.0 2.0
   37    33    42    45   0.40400  1.0 3.0
   37    43    49    50  -0.28300  1.0 1.0
   37    43    49    50   0.26700 -1.0 2.0
   37    43    49    50  -0.63300  1.0 3.0
   37    43   -49    63   0.09850  1.0 1.0
   37    43   -49    63   0.15250 -1.0 2.0
   37    43   -49    63  -0.50650  1.0 3.0
   37    43    49    52   0.67800  1.0 1.0
   37    43    49    52   0.47050 -1.0 2.0
   37    43    49    52  -0.62500  1.0 3.0
   38    37    43    44   7.00000 -1.0 2.0
   38    37    43    49   7.00000 -1.0 2.0
   43    49    50    51   0.09700  1.0 1.0
   43    49    50    51   0.15600 -1.0 2.0
   43    49    50    51  -0.50800  1.0 3.0
   43    49    50    54  -0.28300  1.0 1.0
   43    49    50    54   0.26700 -1.0 2.0
   43    49    50    54  -0.63300  1.0 3.0
   43    49    63    60  -0.98800  1.0 1.0
   43    49    63    60   0.48800 -1.0 2.0
   43    49    63    60   0.76800  1.0 3.0
   43    49    63    39   0.34400  1.0 1.0
   43    49    63    39   0.09450 -1.0 2.0
   43    49    63    39   0.11100  1.0 3.0
   43    49    63    66   1.05650  1.0 1.0
   43    49    63    66   0.15600 -1.0 2.0
   43    49    63    66   0.53150  1.0 3.0
   43    49    52    53  -0.07800  1.0 1.0
   43    49    52    53  -0.21500 -1.0 2.0
   43    49    52    53  -0.03150  1.0 3.0
   44    43    49    50   0.09700  1.0 1.0
   44    43    49    50   0.15600 -1.0 2.0
   44    43    49    50  -0.50800  1.0 3.0
   44    43    49    63   0.09700  1.0 1.0
   44    43    49    63   0.15600 -1.0 2.0
   44    43    49    63  -0.50800  1.0 3.0
   44    43    49    52   0.09700  1.0 1.0
   44    43    49    52   0.15600 -1.0 2.0
   44    43    49    52  -0.50800  1.0 3.0
   49    50    54    55   7.00000 -1.0 2.0
   49    50    54    56   7.00000 -1.0 2.0
   49    63   -39    33   0.56750  1.0 1.0
   49    63   -39    33  -0.07550 -1.0 2.0
   49    63   -39    33   0.20000  1.0 3.0
   49    63    39    40   0.62750  1.0 1.0
   49    63    39    40  -0.30950 -1.0 2.0
   49    63    39    40   0.27300  1.0 3.0
   49    63    39    41   0.15000  1.0 3.0
   49    63    66    67  -0.11600  1.0 1.0
   49    63    66    67  -0.09450 -1.0 2.0
   49    63    66    67   0.21250  1.0 3.0
   50    49    63    60  -0.98800  1.0 1.0
   50    49    63    60   0.48800 -1.0 2.0
   50    49    63    60   0.76800  1.0 3.0
   50    49    63    39   0.34400  1.0 1.0
   50    49    63    39   0.09450 -1.0 2.0
   50    49    63    39   0.11100  1.0 3.0
   50    49    63    66   1.05650  1.0 1.0
   50    49    63    66   0.15600 -1.0 2.0
   50    49    63    66   0.53150  1.0 3.0
   50    49    52    53  -0.07800  1.0 1.0
   50    49    52    53  -0.21500 -1.0 2.0
   50    49    52    53  -0.03150  1.0 3.0
   50    54    55    58   0.28850  1.0 1.0
   50    54    55    58   2.61350 -1.0 2.0
   50    54    55    58   0.78400  1.0 3.0
   50    54   -55    60  -0.18600  1.0 3.0
   50    54    56    78  -1.65800  1.0 1.0
   50    54    56    78   0.77650 -1.0 2.0
   50    54    56    57   1.00000 -1.0 2.0
   51    50    54    55   7.00000 -1.0 2.0
   51    50    54    56   7.00000 -1.0 2.0
   54    55    58    59   7.00000 -1.0 2.0
   54    55    58    62   7.00000 -1.0 2.0
   54    55    60    61   1.00000 -1.0 2.0
   54    55    60    63  -0.33500  1.0 1.0
   54    55    60    63   1.06600 -1.0 2.0
   54    55    60    63  -0.14000  1.0 3.0
   55    54    56    78  -1.65800  1.0 1.0
   55    54    56    78   0.77650 -1.0 2.0
   55    54    56    57   1.00000 -1.0 2.0
   55    58    62    64   0.15800  1.0 1.0
   55    58    62    64   1.85350 -1.0 2.0
   55    58    62    64  -0.48700  1.0 3.0
   55    58   -62    78   0.15800  1.0 1.0
   55    58   -62    78   1.85350 -1.0 2.0
   55    58   -62    78  -0.48700  1.0 3.0
   55    60   -63    49   0.65300  1.0 1.0
   55    60   -63    49  -0.03850 -1.0 2.0
   55    60   -63    49   0.33900  1.0 3.0
   55    60    63    39   0.65300  1.0 1.0
   55    60    63    39  -0.03850 -1.0 2.0
   55    60    63    39   0.33900  1.0 3.0
   55    60    63    66   0.65300  1.0 1.0
   55    60    63    66  -0.03850 -1.0 2.0
   55    60    63    66   0.33900  1.0 3.0
   58    55    60    61   1.00000 -1.0 2.0
   58    55    60    63  -0.33500  1.0 1.0
   58    55    60    63   1.06600 -1.0 2.0
   58    55    60    63  -0.14000  1.0 3.0
   58    62    64    65   3.62500 -1.0 2.0
   58    62    64    68   3.62500 -1.0 2.0
   58    62    78    71   3.62500 -1.0 2.0
   58    62    78    56   3.62500 -1.0 2.0
   59    58    62    64   0.56550  1.0 3.0
   59    58    62    78   0.56550  1.0 3.0
   62    64    68    69   3.62500 -1.0 2.0
   62    64    68    70   3.62500 -1.0 2.0
   62    78   -56    54  -0.11500  1.0 1.0
   62    78   -56    54   1.10450 -1.0 2.0
   62    78   -56    54  -0.48050  1.0 3.0
   62    78    56    57   1.05000 -1.0 2.0
   64    62    78    71   3.62500 -1.0 2.0
   64    62    78    56   3.62500 -1.0 2.0
   64    68   -69    71   3.62500 -1.0 2.0
   64    68    69    72   3.62500 -1.0 2.0
   64    68    70    74   1.63200 -1.0 2.0
   65    64    68    69   3.62500 -1.0 2.0
   65    64    68    70   3.62500 -1.0 2.0
   68    69    71    78   3.62500 -1.0 2.0
   68    69    71    79   3.62500 -1.0 2.0
   68    69    72    73   1.05000 -1.0 2.0
   68    69    72    83   0.98750 -1.0 2.0
   68    70    74    75   0.08050  1.0 3.0
   68    70    74    76   0.08050  1.0 3.0
   68    70    74    77   0.08050  1.0 3.0
   69    68    70    74   1.63200 -1.0 2.0
   69    71   -78    62   3.62500 -1.0 2.0
   69    71    78    56   3.62500 -1.0 2.0
   69    71    79    80   0.00000  1.0 1.0
   69    71    79    81   0.00000  1.0 1.0
   69    71    79    82   0.00000  1.0 1.0
   69    72    83    84   0.59950  1.0 1.0
   69    72    83    84   3.24850 -1.0 2.0
   71    69    72    73   1.05000 -1.0 2.0
   71    69    72    83   0.98750 -1.0 2.0
   71    78    56    54  -0.11500  1.0 1.0
   71    78    56    54   1.10450 -1.0 2.0
   71    78    56    54  -0.48050  1.0 3.0
   71    78    56    57   1.05000 -1.0 2.0
   78    62    64    65   3.62500 -1.0 2.0
   78    62   -64    68   3.62500 -1.0 2.0
   78    71    79    80   0.00000  1.0 1.0
   78    71    79    81   0.00000  1.0 1.0
   78    71    79    82   0.00000  1.0 1.0
   56    54   -55    58  -0.18600  1.0 3.0
   56    54    55    60   1.08500 -1.0 2.0
   79    71    78    62   3.62500 -1.0 2.0
   79    71    78    56   3.62500 -1.0 2.0
   72    69    71    78   3.62500 -1.0 2.0
   72    69    71    79   3.62500 -1.0 2.0
   72    83    84    85   0.08050  1.0 3.0
   72    83    84    86   0.08050  1.0 3.0
   72    83    84    87   0.08050  1.0 3.0
   73    72    83    84   3.00000 -1.0 2.0
   70    68    69    71   3.62500 -1.0 2.0
   70    68    69    72   3.62500 -1.0 2.0
   60    55    58    59   7.00000 -1.0 2.0
   60    55    58    62   7.00000 -1.0 2.0
   60    63    39    33  -0.95700  1.0 1.0
   60    63    39    33  -0.18200 -1.0 2.0
   60    63    39    33   0.29450  1.0 3.0
   60    63    39    40  -0.09450  1.0 1.0
   60    63    39    40  -1.12950 -1.0 2.0
   60    63    39    40   0.54000  1.0 3.0
   60    63    39    41  -0.11250  1.0 3.0
   60    63    66    67   0.91850  1.0 1.0
   60    63    66    67   0.57950  1.0 3.0
   61    60    63    49   0.30150 -1.0 2.0
   61    60    63    39   0.30150 -1.0 2.0
   61    60    63    66   0.30150 -1.0 2.0
   63    49    50    51   0.09700  1.0 1.0
   63    49    50    51   0.15600 -1.0 2.0
   63    49    50    51  -0.50800  1.0 3.0
   63    49   -50    54   0.09850  1.0 1.0
   63    49   -50    54   0.15250 -1.0 2.0
   63    49   -50    54  -0.50650  1.0 3.0
   63    49    52    53  -0.11600  1.0 1.0
   63    49    52    53  -0.09450 -1.0 2.0
   63    49    52    53   0.21250  1.0 3.0
   39    33    37    38   0.00000  1.0 1.0
   39    33   -37    43   0.09850  1.0 1.0
   39    33   -37    43   0.15250 -1.0 2.0
   39    33   -37    43  -0.50650  1.0 3.0
   39    33    42    45   0.06250  1.0 1.0
   39    33    42    45  -0.01100 -1.0 2.0
   39    33    42    45   0.28050  1.0 3.0
   39    63    66    67  -0.11600  1.0 1.0
   39    63    66    67  -0.09450 -1.0 2.0
   39    63    66    67   0.21250  1.0 3.0
   66    63    39    33   0.86500  1.0 1.0
   66    63    39    33  -0.17500 -1.0 2.0
   66    63    39    33   0.20800  1.0 3.0
   66    63    39    40   3.69350  1.0 1.0
   66    63    39    40  -1.82950 -1.0 2.0
   66    63    39    41   0.23400  1.0 3.0
   52    49    50    51   0.09700  1.0 1.0
   52    49    50    51   0.15600 -1.0 2.0
   52    49    50    51  -0.50800  1.0 3.0
   52    49    50    54   0.67800  1.0 1.0
   52    49    50    54   0.47050 -1.0 2.0
   52    49    50    54  -0.62500  1.0 3.0
   52    49    63    60  -0.09450  1.0 1.0
   52    49    63    60  -1.12950 -1.0 2.0
   52    49    63    60   0.54000  1.0 3.0
   52    49    63    39   0.86500  1.0 1.0
   52    49    63    39  -0.17500 -1.0 2.0
   52    49    63    39   0.20800  1.0 3.0
   52    49    63    66   3.75450  1.0 1.0
   42    33    37    38   0.00000  1.0 1.0
   42    33    37    43   0.39000  1.0 1.0
   42    33    37    43  -0.05800 -1.0 2.0
   42    33    37    43  -0.55150  1.0 3.0
   42    33    39    63   0.62750  1.0 1.0
   42    33    39    63  -0.30950 -1.0 2.0
   42    33    39    63   0.27300  1.0 3.0
   42    33    39    40   1.11900  1.0 1.0
   42    33    39    40  -1.16350 -1.0 2.0
   42    33    39    40  -0.34150  1.0 3.0
   42    33    39    41   0.23400  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
   35    30    34    36  10.50000 -1.0 2.0
   33    38    37    43   1.10000 -1.0 2.0
   49    44    43    37   1.10000 -1.0 2.0
   49    51    50    54   1.10000 -1.0 2.0
   55    56    54    50   1.10000 -1.0 2.0
   54    60    55    58   1.10000 -1.0 2.0
   62    59    58    55   1.10000 -1.0 2.0
   64    78    62    58   4.00000 -1.0 2.0
   68    65    64    62   1.10000 -1.0 2.0
   69    70    68    64   4.00000 -1.0 2.0
   71    72    69    68   4.00000 -1.0 2.0
   78    79    71    69   4.00000 -1.0 2.0
   71    56    78    62   4.00000 -1.0 2.0
   54    78    56    57  10.50000 -1.0 2.0
   69    83    72    73  10.50000 -1.0 2.0
   55    63    60    61  10.50000 -1.0 2.0
END
