* LIGAND DATABASE FILE (OPLS2005)
*
001      51    50     83    124     244
    1     0 S   NP   _N1_     1    30.63351    90.66202   -21.06370
    2     1 S   H    _HN1     2     1.03356   123.33999    74.50316
    3     1 S   H    _H1_     3     1.02664    18.47632    41.84207
    4     1 S   H    _H2_     4     1.03501   108.23247   -49.46284
    5     1 S   CT   _CA1     5     1.49767    95.57060  -164.72017
    6     5 S   HC   _HA1     6     1.09582   105.10804    51.86705
    7     5 S   CO3  _C1_     7     1.53678   112.91306   -68.45406
    8     7 S   O2Z  _O11     8     1.26326   115.40515   -52.01021
    9     7 S   O2Z  _O12     9     1.26324   114.81211   127.38332
   10     5 S   CT   _CB1    10     1.52856   107.30682   169.42681
   11    10 S   HC   HB11    11     1.09782   109.39059   -49.90387
   12    10 S   HC   HB12    12     1.09753   110.32406    66.33201
   13    10 S   CT   _CG1    13     1.53048   113.10116  -171.08584
   14    13 S   HC   HG11    14     1.09546   111.25148   -72.35481
   15    13 S   HC   HG12    15     1.09584   110.98352    47.49744
   16    13 S   C    _CD1    16     1.51291   109.12294   166.45605
   17    16 S   O    _OE1    17     1.22859   121.80436   -99.24807
   18    16 S   N    _N2_    18     1.38436   113.00071    78.08965
   19    18 S   H    _HN2    19     1.01591   119.42199     5.47812
   20    18 S   CT1  _CA2    20     1.45749   121.97206  -168.46145
   21    20 S   HC   _HA2    21     1.09647   107.50278    34.93904
   22    20 S   C    _C2_    22     1.53093   110.80171   -81.34290
   23    22 S   O    _O2_    23     1.23125   121.04938   156.54460
   24    20 S   CT   _CB2    32     1.53677   112.75453   156.93681
   25    24 S   HC   HB21    33     1.09664   109.78448    78.20046
   26    24 S   HC   HB22    34     1.09620   109.85181  -165.49599
   27    22 S   N    _N3_    24     1.38154   114.42169   -31.10538
   28    27 S   H    _HN3    25     1.01629   119.50211     6.20908
   29    24 S   S    _SG2    35     1.82240   115.95641   -41.53959
   30    27 S   CT   _CA3    26     1.45280   122.95463  -176.39115
   31    30 S   HC   HA31    27     1.09558   107.61598   -60.30079
   32    30 S   HC   HA32    28     1.09561   107.82230    56.05147
   33    29 S   CO4  _C10    36     1.76088   101.88875   -56.22066
   34    33 S   O    _O38    37     1.22074   122.65962   -25.82517
   35    30 S   CO3  _C3_    29     1.52892   114.24361   177.98093
   36    35 S   O2Z  _O31    30     1.26342   116.06476     0.73728
   37    35 S   O2Z  _O32    31     1.26436   114.41536  -179.24024
   38    33 S   CM   _C4_    38     1.49112   111.99664   154.78603
   39    38 S   HC   _H3_    39     1.08857   115.43296     5.20270
   40    38 S   CM   _C5_    40     1.34490   125.84408  -173.39212
   41    40 S   CM   _C6_    41     1.44664   126.47323    -5.05896
   42    41 S   HC   _H4_    42     1.08954   114.30336   -41.66393
   43    40 S   CO3  _C9_    49     1.54279   115.78493  -177.96616
   44    43 S   O2Z  _O37    50     1.26537   115.65949   134.69056
   45    43 S   O2Z  _O36    51     1.26760   115.65544   -44.21562
   46    41 S   CM   _C7_    43     1.34070   129.12439   139.78000
   47    46 S   CO3  _C8_    44     1.55316   126.99263    -3.67967
   48    47 S   O2Z  _O34    45     1.26738   113.93817   149.89453
   49    47 S   O2Z  _O33    46     1.26250   116.77666   -33.19131
   50    46 S   OH   _O35    47     1.39069   118.53961   176.59337
   51    50 S   HO   _H5_    48     0.97537   106.20352  -172.89588
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   7   3   2   7   4   5   5   4   3
   6   3   2   1   1   8   3   8  10   4   3   1   1   5   4   2
   1   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    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43  
   38    39    40  
   36    37  
   37  
    0  
   39    40    41    42    46    43    44    45  
   40    41    43  
   41    42    46    47    50    43    44    45  
   42    46    47    48    49    50    51    43    44    45  
   46    47    50    43  
   44    45    46  
   45  
    0  
   47    48    49    50    51  
   48    49    50    51  
   49    50  
   50  
   51  
    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  -0.219900   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   3.7500   0.1050   0.482400   2.1120   1.8750   0.001000000  -0.126889456
   34   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760  -0.310300   2.0020   1.7750   0.023028004  -0.852763146
   41   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   42   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   3.5500   0.0760  -0.261500   2.0020   1.7750   0.023028004  -0.852763146
   47   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   50   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   51   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
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   210.000  1.799
   33    34   570.000  1.229
   33    38   320.000  1.462
   38    39   340.000  1.080
   38    40   549.000  1.340
   40    41   380.000  1.444
   40    43   230.000  1.545
   41    42   340.000  1.080
   41    46   549.000  1.340
   46    47   230.000  1.545
   46    50   510.000  1.338
   47    48   656.000  1.250
   47    49   656.000  1.250
   50    51   553.000  0.945
   43    44   656.000  1.250
   43    45   656.000  1.250
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    90.00000   96.72000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    80.00000  121.30200
   29    33    38    65.00000  119.00000
   33    38    39    40.00000  117.72500
   33    38    40    65.00000  118.96000
   38    33    34    80.00000  123.72100
   38    40    41    70.00000  123.01800
   38    40    43    55.00000  124.75400
   40    38    39    35.00000  120.00000
   40    41    42    35.00000  120.00000
   40    41    46    70.00000  123.01800
   40    43    44    85.00000  113.83300
   40    43    45    85.00000  113.83300
   41    46    47    55.00000  124.75400
   41    46    50    80.00000  121.38400
   46    41    42    35.00000  120.00000
   46    47    48    85.00000  113.83300
   46    47    49    85.00000  113.83300
   46    50    51    70.00000  107.45700
   49    47    48    80.00000  126.00000
   50    46    47    80.00000  119.00000
   43    40    41    55.00000  124.75400
   45    43    44    80.00000  126.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.00000  1.0 1.0
   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  -0.11550  1.0 1.0
   24    29    33    34   1.88700 -1.0 2.0
   24    29    33    38  -0.11550  1.0 1.0
   24    29    33    38   1.88700 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    38    39   0.92800 -1.0 2.0
   29    33    38    40   0.50400  1.0 1.0
   29    33    38    40   1.60000 -1.0 2.0
   29    33    38    40  -0.01800  1.0 3.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    43   7.00000 -1.0 2.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   1.00000 -1.0 2.0
   38    40    41    42  -0.18600  1.0 3.0
   38    40    41    46   0.28850  1.0 1.0
   38    40    41    46   2.61350 -1.0 2.0
   38    40    41    46   0.78400  1.0 3.0
   38    40    43    44  -0.04000 -1.0 2.0
   38    40    43    44  -0.29050  1.0 3.0
   38    40    43    45  -0.04000 -1.0 2.0
   38    40    43    45  -0.29050  1.0 3.0
   39    38    40    41   7.00000 -1.0 2.0
   39    38    40    43   7.00000 -1.0 2.0
   40    41    46    47   7.00000 -1.0 2.0
   40    41    46    50   7.00000 -1.0 2.0
   41    40    43    44  -0.04000 -1.0 2.0
   41    40    43    44  -0.29050  1.0 3.0
   41    40    43    45  -0.04000 -1.0 2.0
   41    40    43    45  -0.29050  1.0 3.0
   41    46    47    48  -0.04000 -1.0 2.0
   41    46    47    48  -0.29050  1.0 3.0
   41    46    47    49  -0.04000 -1.0 2.0
   41    46    47    49  -0.29050  1.0 3.0
   41    46    50    51  -0.66100  1.0 1.0
   41    46    50    51   1.20850 -1.0 2.0
   41    46    50    51  -0.36000  1.0 3.0
   42    41    46    47   7.00000 -1.0 2.0
   42    41    46    50   7.00000 -1.0 2.0
   47    46    50    51   2.00000 -1.0 2.0
   50    46    47    48   1.68800 -1.0 2.0
   50    46    47    49   1.68800 -1.0 2.0
   43    40    41    42   0.00000  1.0 1.0
   43    40    41    46  -0.18600  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
   29    38    33    34  10.50000 -1.0 2.0
   33    39    38    40  15.00000 -1.0 2.0
   41    43    40    38  15.00000 -1.0 2.0
   40    42    41    46  15.00000 -1.0 2.0
   47    50    46    41  15.00000 -1.0 2.0
   48    46    47    49  10.50000 -1.0 2.0
   44    40    43    45  10.50000 -1.0 2.0
END
