* LIGAND DATABASE FILE (OPLS2005)
*
001      49    49     85    127     244
    1     0 S   NP   _N1_     1    28.79784    95.85208   -23.32978
    2     1 S   H    _HN1     2     1.02949    75.73060    12.00952
    3     1 S   H    _H1_     3     1.02829    34.72518   165.99880
    4     1 S   H    _H2_     4     1.02785   104.63620   -93.62190
    5     1 S   CT   _CA1     5     1.50095   137.47152   116.81538
    6     5 S   HC   _HA1     6     1.09570   105.21925    86.68078
    7     5 S   CO3  _C1_     7     1.53796   112.46101   -33.61975
    8     7 S   O2Z  _O11     8     1.26372   115.01051   -42.97654
    9     7 S   O2Z  _O12     9     1.26237   114.94778   136.24836
   10     5 S   CT   _CB1    10     1.53088   107.44239  -155.29287
   11    10 S   HC   HB11    11     1.09831   109.43365   -49.60711
   12    10 S   HC   HB12    12     1.09813   110.42500    67.01682
   13    10 S   CT   _CG1    13     1.52988   112.57421  -170.57485
   14    13 S   HC   HG11    14     1.09582   110.62885   -64.61223
   15    13 S   HC   HG12    15     1.09668   109.79826    54.61608
   16    13 S   C    _CD1    16     1.51788   112.25553   175.12629
   17    16 S   O    _OE1    17     1.22728   123.30216     6.28909
   18    16 S   N    _N2_    18     1.38653   111.65407  -173.96116
   19    18 S   H    _HN2    19     1.01591   118.94552     1.94491
   20    18 S   CT1  _CA2    20     1.46203   123.39301   177.86467
   21    20 S   HC   _HA2    21     1.09739   109.34238     1.04418
   22    20 S   C    _C2_    22     1.53531   108.63457  -114.39732
   23    22 S   O    _O2_    23     1.23048   122.28823  -148.58354
   24    20 S   CT   _CB2    32     1.53289   111.56003   123.01181
   25    24 S   HC   HB21    33     1.09627   110.13350    56.42663
   26    24 S   HC   HB22    34     1.09550   110.23744   175.31257
   27    22 S   N    _N3_    24     1.38330   113.67615    38.91237
   28    27 S   H    _HN3    25     1.01591   119.57412    -3.42257
   29    24 S   S    _SG2    35     1.82334   111.59589   -64.63951
   30    27 S   CT   _CA3    26     1.45286   123.21879   177.09229
   31    30 S   HC   HA31    27     1.09549   107.51957   -64.41354
   32    30 S   HC   HA32    28     1.09556   107.97856    52.02872
   33    29 S   CO4  _C9_    36     1.76736   100.43777   178.31519
   34    33 S   O    _O33    37     1.22520   121.73782     3.40732
   35    30 S   CO3  _C3_    29     1.52959   114.06561   174.02037
   36    35 S   O2Z  _O31    30     1.26377   116.05766    -0.56197
   37    35 S   O2Z  _O32    31     1.26425   114.41711   179.49565
   38    33 S   C5A  _C8_    38     1.44860   114.11462  -176.65760
   39    38 S   C5BC _C7_    39     1.38638   127.20209  -179.57525
   40    39 S   HA   _H7_    40     1.08212   125.27913     0.05234
   41    39 S   C5BC _C6_    41     1.41526   108.42120  -179.95154
   42    41 S   HA   _H6_    42     1.08148   126.78006  -179.98022
   43    41 S   C5A  _C5_    43     1.37769   107.44490     0.02798
   44    38 S   NA   _N4_    44     1.38003   126.79473     0.50706
   45    44 S   H    _H8_    45     1.01106   124.26864    -0.01978
   46    43 S   CT   _C4_    46     1.48169   131.13812   179.96574
   47    46 S   HC   _H3_    47     1.09470   110.59331   119.86301
   48    46 S   HC   _H4_    48     1.09470   110.59490  -119.94766
   49    46 S   HC   _H5_    49     1.09468   111.02298    -0.04423
  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
   8   3   2   1   1   8   7   4   8   3   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    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    44    45  
   38    39    44  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45    46  
   40    41    42    43    44    45    46  
   41    42    43    44  
   42    43    44    45    46    47    48    49  
   43    44    46  
   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  -0.219900   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   0.597400   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   0.0700  -0.123000   2.0020   1.7750   0.001000000  -0.843144165
   39   3.5500   0.0700  -0.149000   2.0020   1.7750   0.001000000  -0.843144165
   40   2.4200   0.0300   0.118000   1.3810   1.2100   0.030040813   0.268726247
   41   3.5500   0.0700  -0.149000   2.0020   1.7750   0.001000000  -0.843144165
   42   2.4200   0.0300   0.118000   1.3810   1.2100   0.030040813   0.268726247
   43   3.5500   0.0700  -0.163000   2.0020   1.7750   0.001000000  -0.843144165
   44   3.2500   0.1700  -0.239000   1.8650   1.6500   0.001000000  -0.511443539
   45   0.5000   0.0300   0.317000   0.9960   0.8600   0.030040813  -0.651083722
   46   3.5000   0.0660  -0.025000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
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   335.000  1.450
   38    39   546.000  1.367
   38    44   427.000  1.381
   39    40   367.000  1.080
   39    41   469.000  1.424
   41    42   367.000  1.080
   41    43   546.000  1.367
   43    44   427.000  1.381
   43    46   295.000  1.489
   44    45   434.000  1.010
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   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    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    80.00000  111.80000
   33    38    39    55.00000  130.80000
   33    38    44    70.00000  119.02500
   38    33    34    80.00000  122.40000
   38    39    40    35.00000  125.70000
   38    39    41    70.00000  107.30000
   38    44    43    70.00000  109.80000
   38    44    45    35.00000  120.00000
   39    41    42    35.00000  127.50000
   39    41    43    70.00000  107.30000
   41    39    40    35.00000  127.50000
   41    43    44    70.00000  107.70000
   41    43    46    50.00000  133.50000
   43    41    42    35.00000  125.70000
   43    44    45    35.00000  120.00000
   43    46    47    45.00000  110.47400
   43    46    48    45.00000  110.47400
   43    46    49    45.00000  110.47400
   44    38    39    70.00000  107.70000
   46    43    44    65.00000  122.56900
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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   0.00000  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   0.56600 -1.0 2.0
   29    33    38    44   0.56600 -1.0 2.0
   33    38    39    40   3.62500 -1.0 2.0
   33    38    39    41   3.62500 -1.0 2.0
   33    38    44    43   3.62500 -1.0 2.0
   33    38    44    45   2.00000 -1.0 2.0
   34    33    38    39   1.05000 -1.0 2.0
   34    33    38    44   1.85000 -1.0 2.0
   38    39    41    42   3.62500 -1.0 2.0
   38    39   -41    43   3.62500 -1.0 2.0
   39    38   -44    43   3.62500 -1.0 2.0
   39    38    44    45   2.00000 -1.0 2.0
   39    41   -43    44   3.62500 -1.0 2.0
   39    41    43    46   3.62500 -1.0 2.0
   40    39    41    42   3.62500 -1.0 2.0
   40    39    41    43   3.62500 -1.0 2.0
   41    43   -44    38   3.62500 -1.0 2.0
   41    43    44    45   2.00000 -1.0 2.0
   41    43    46    47   0.00000  1.0 1.0
   41    43    46    48   0.00000  1.0 1.0
   41    43    46    49   0.00000  1.0 1.0
   42    41    43    44   3.62500 -1.0 2.0
   42    41    43    46   3.62500 -1.0 2.0
   44    38    39    40   3.62500 -1.0 2.0
   44    38   -39    41   3.62500 -1.0 2.0
   44    43    46    47   0.00000  1.0 1.0
   44    43    46    48   0.00000  1.0 1.0
   44    43    46    49   0.00000  1.0 1.0
   46    43    44    38   3.62500 -1.0 2.0
   46    43    44    45   2.00000 -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
   36    30    35    37  10.50000 -1.0 2.0
   29    38    33    34  10.50000 -1.0 2.0
   39    44    38    33   4.00000 -1.0 2.0
   41    40    39    38   1.10000 -1.0 2.0
   43    42    41    39   1.10000 -1.0 2.0
   46    44    43    41   4.00000 -1.0 2.0
   45    38    44    43   1.00000 -1.0 2.0
END
