* LIGAND DATABASE FILE (OPLS2005)
*
001      49    48     86    122     250
    1     0 S   NP   _N1_     1    28.82290    95.77324   -23.79430
    2     1 S   H    _HN1     2     1.02948    74.95434     7.87427
    3     1 S   H    _H1_     3     1.02827    33.67157   170.05741
    4     1 S   H    _H2_     4     1.02790   109.47143   -96.67488
    5     1 S   CT   _CA1     5     1.50122   133.04363   111.93354
    6     5 S   HC   _HA1     6     1.09573   105.17389    89.49121
    7     5 S   CO3  _C1_     7     1.53779   112.48351   -30.73074
    8     7 S   O2Z  _O11     8     1.26376   115.00419   -41.97604
    9     7 S   O2Z  _O12     9     1.26238   114.94659   137.10073
   10     5 S   CT   _CB1    10     1.53068   107.41253  -152.51725
   11    10 S   HC   HB11    11     1.09838   109.35462   -49.37131
   12    10 S   HC   HB12    12     1.09811   110.45757    67.23330
   13    10 S   CT   _CG1    13     1.53007   112.62731  -170.31814
   14    13 S   HC   HG11    14     1.09573   110.69544   -66.65552
   15    13 S   HC   HG12    15     1.09671   109.72849    52.58846
   16    13 S   C    _CD1    16     1.51806   112.09675   173.06919
   17    16 S   O    _OE1    17     1.22745   123.22536    10.30737
   18    16 S   N    _N2_    18     1.38639   111.76355  -169.74639
   19    18 S   H    _HN2    19     1.01581   118.99551     1.24725
   20    18 S   CT1  _CA2    20     1.46242   123.41991   177.06668
   21    20 S   HC   _HA2    21     1.09740   109.27172     6.50071
   22    20 S   C    _C2_    22     1.53658   108.90216  -108.97429
   23    22 S   O    _O2_    23     1.23074   122.24631  -149.64521
   24    20 S   CT   _CB2    32     1.53359   111.51861   128.44311
   25    24 S   HC   HB21    33     1.09469   109.87521    56.51844
   26    24 S   HC   HB22    34     1.09514   110.20203   175.48213
   27    22 S   N    _N3_    24     1.38322   113.86556    37.92505
   28    27 S   H    _HN3    25     1.01550   119.61080    -3.33355
   29    24 S   S    _SG2    35     1.82790   111.38656   -64.87745
   30    27 S   CT   _CA3    26     1.45287   123.27649   177.11962
   31    30 S   HC   HA31    27     1.09548   107.51318   -64.66529
   32    30 S   HC   HA32    28     1.09555   107.99408    51.79120
   33    29 S   CT   _C5_    36     1.84281    99.60730  -179.15027
   34    33 S   HC   _H3_    37     1.09484   107.45603    41.82892
   35    30 S   CO3  _C3_    29     1.52976   114.04313   173.78378
   36    35 S   O2Z  _O31    30     1.26383   116.06866    -0.68242
   37    35 S   O2Z  _O32    31     1.26425   114.41870   179.38134
   38    33 S   CT   _C4_    38     1.52787   107.14519   157.59931
   39    38 S   HC   _H5_    39     1.09545   112.41459    64.73286
   40    38 S   HC   _H6_    40     1.09388   110.75526  -174.56635
   41    38 S   HC   _H7_    41     1.09646   111.21380   -56.47033
   42    33 S   CT   _C6_    42     1.53483   110.44976   -77.92342
   43    42 S   HC   _H4_    43     1.09433   111.68054    52.60749
   44    42 S   OH   _O33    44     1.42618   112.25657   -69.61109
   45    44 S   HO   _H8_    45     0.97534   106.26874   -89.08904
   46    42 S   P3   _P1_    46     1.89090   114.34279   171.94597
   47    46 S   O2Z  _O35    47     1.52469   102.28541  -163.23400
   48    46 S   O2Z  _O36    48     1.52513   102.64222    77.32820
   49    46 S   O2Z  _O34    49     1.52354   102.96054   -43.28846
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  13   8   2   1   1   7   3   2   1   7   6   5   1   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    42    43    44    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    46    47    48    49  
   38    39    40    41    42    43    44    46  
   36    37  
   37  
    0  
   39    40    41    42    43    44    46  
   40    41    42  
   41    42  
   42  
   43    44    45    46    47    48    49  
   44    45    46    47    48    49  
   45    46    47    48    49  
   46  
   47    48    49  
   48    49  
   49  
    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   0.037200   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.242700   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.080000   1.4250   1.2500   0.008598240   0.268726247
   44   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   45   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   46   3.7400   0.2000   1.857900   2.1070   1.8700   0.005000000   0.000000000
   47   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   48   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
   49   2.9800   0.2000  -1.119967   1.6890   1.4900   0.001000000  -0.126889456
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    42   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   340.000  1.090
   42    44   320.000  1.410
   42    46   130.000  1.820
   44    45   553.000  0.945
   46    47   525.000  1.516
   46    48   525.000  1.516
   46    49   525.000  1.516
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    42    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    44    50.00000  109.50000
   33    42    46    60.00000  111.04800
   38    33    34    37.50000  110.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    34    37.50000  110.70000
   42    33    38    58.35000  112.70000
   42    44    45    55.00000  108.50000
   42    46    47    85.00000  108.00000
   42    46    48    85.00000  108.00000
   42    46    49    85.00000  108.00000
   44    42    43    35.00000  109.50000
   46    42    43    30.00000  112.76700
   46    42    44    75.00000  106.77000
   48    46    47   140.00000  114.00000
   49    46    47   140.00000  114.00000
   49    46    48   140.00000  114.00000
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   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.56750  1.0 1.0
   29    33    42    44  -0.07550 -1.0 2.0
   29    33    42    44   0.20000  1.0 3.0
   29    33    42    46   0.56750  1.0 1.0
   29    33    42    46  -0.07550 -1.0 2.0
   29    33    42    46   0.20000  1.0 3.0
   33    42    44    45  -0.11600  1.0 1.0
   33    42    44    45  -0.09450 -1.0 2.0
   33    42    44    45   0.21250  1.0 3.0
   33    42    46    47   0.16700  1.0 3.0
   33    42    46    48   0.16700  1.0 3.0
   33    42    46    49   0.16700  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    42    43   0.15000  1.0 3.0
   34    33    42    44   0.23400  1.0 3.0
   34    33    42    46   0.10850  1.0 3.0
   38    33    42    43   0.15000  1.0 3.0
   38    33    42    44   0.86500  1.0 1.0
   38    33    42    44  -0.17500 -1.0 2.0
   38    33    42    44   0.20800  1.0 3.0
   38    33    42    46  -3.13400  1.0 1.0
   42    33    38    39   0.15000  1.0 3.0
   42    33    38    40   0.15000  1.0 3.0
   42    33    38    41   0.15000  1.0 3.0
   43    42    44    45   0.19450  1.0 3.0
   43    42    46    47   0.13150  1.0 3.0
   43    42    46    48   0.13150  1.0 3.0
   43    42    46    49   0.13150  1.0 3.0
   44    42    46    47   0.00000  1.0 1.0
   44    42    46    48   0.00000  1.0 1.0
   44    42    46    49   0.00000  1.0 1.0
   46    42    44    45   0.35600  1.0 1.0
   46    42    44    45  -0.10750 -1.0 2.0
   46    42    44    45  -0.54400  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
END
