* LIGAND DATABASE FILE (OPLS2005)
*
001      46    46     82    124     238
    1     0 S   NP   _N1_     1    28.77365    94.37052   -21.80488
    2     1 S   H    _HN1     2     1.02963    87.68775    28.23695
    3     1 S   H    _H1_     3     1.02832    28.32720   162.08752
    4     1 S   H    _H2_     4     1.02777    95.61654   -79.95602
    5     1 S   CT   _CA1     5     1.50126   138.40305   146.88223
    6     5 S   HC   _HA1     6     1.09578   105.22019    66.78430
    7     5 S   CO3  _C1_     7     1.53773   112.40779   -53.36215
    8     7 S   O2Z  _O11     8     1.26353   115.00389   -43.42702
    9     7 S   O2Z  _O12     9     1.26243   114.91523   135.73129
   10     5 S   CT   _CB1    10     1.53092   107.40614  -175.36849
   11    10 S   HC   HB11    11     1.09824   109.24200   -51.32554
   12    10 S   HC   HB12    12     1.09821   110.43731    65.18316
   13    10 S   CT   _CG1    13     1.53012   112.73008  -172.48378
   14    13 S   HC   HG11    14     1.09596   110.39770   -64.68781
   15    13 S   HC   HG12    15     1.09652   110.02337    54.54131
   16    13 S   C    _CD1    16     1.51809   112.31083   174.79203
   17    16 S   O    _OE1    17     1.22732   123.27659    -3.47198
   18    16 S   N    _N2_    18     1.38648   111.69285   176.89890
   19    18 S   H    _HN2    19     1.01596   119.07168     0.42933
   20    18 S   CT1  _CA2    20     1.46061   123.25107   179.65850
   21    20 S   HC   _HA2    21     1.09565   109.22402   -11.09221
   22    20 S   C    _C2_    22     1.53461   108.65763  -126.15317
   23    22 S   O    _O2_    23     1.23026   122.14053  -147.53548
   24    20 S   CT   _CB2    32     1.53396   111.79933   111.38234
   25    24 S   HC   HB21    33     1.09670   109.44351    60.51395
   26    24 S   HC   HB22    34     1.09486   110.91449   177.45855
   27    22 S   N    _N3_    24     1.38483   113.45455    40.09452
   28    27 S   H    _HN3    25     1.01514   118.94062    -0.80235
   29    24 S   S    _SG2    35     1.83044   114.74275   -58.97714
   30    27 S   CT   _CA3    26     1.45442   123.39347   174.49245
   31    30 S   HC   HA31    27     1.09527   109.14270    26.20768
   32    30 S   HC   HA32    28     1.09490   107.14905   143.25625
   33    29 S   CT   _C7_    36     1.82445   100.60877   -67.67439
   34    33 S   HC   _H3_    37     1.09294   110.93210    55.48297
   35    30 S   CO3  _C3_    29     1.52954   113.18500   -97.15448
   36    35 S   O2Z  _O31    30     1.26399   115.47526   -41.70362
   37    35 S   O2Z  _O32    31     1.26361   114.92626   139.18637
   38    33 S   C    _C5_    38     1.51045   108.09121   174.25055
   39    38 S   O    _O7_    39     1.22262   125.73870   -64.37220
   40    38 S   N    _N5_    40     1.36961   108.10684   114.87920
   41    40 S   H    _H12    41     1.01282   122.94924  -177.72368
   42    40 S   C    _C4_    42     1.36713   114.02352     2.43542
   43    42 S   O    _O6_    43     1.22159   126.82029  -179.13589
   44    33 S   CT   _C6_    44     1.52932   113.19495   -70.73638
   45    44 S   HC   _H9_    45     1.09541   110.45233   133.23154
   46    44 S   HC   _H10    46     1.09343   114.52768     9.88499
  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   9   5   4   3
  10   7   2   1   1   8   4   6   3   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    44    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    42    44    45    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    46  
   38    39    40    42    44    45    46  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45    46  
   40    41    42    44  
   41    42    43    44    45    46  
   42    43    44  
   43    44    45    46  
   44    45    46  
   45    46  
   46  
    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  -0.175000   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  -0.052500   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   3.7500   0.1050   0.570500   1.9250   1.7000   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.508000   1.5250   1.4250   0.001000000  -1.480495490
   40   3.2500   0.1700  -0.481700   1.8100   1.6000   0.054801302  -1.445846770
   41   0.5000   0.0300   0.356700   1.5900   1.4000   0.030040813  -0.651083722
   42   3.7500   0.1050   0.570500   1.9250   1.7000   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.508000   1.5250   1.4250   0.001000000  -1.480495490
   44   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   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   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.522
   33    44   268.000  1.529
   38    39   570.000  1.229
   38    40   490.000  1.335
   40    41   434.000  1.010
   40    42   490.000  1.335
   42    43   570.000  1.229
   42    44   317.000  1.522
   44    45   340.000  1.090
   44    46   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    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    70.00000  112.33000
   29    33    44    75.00000  111.63000
   33    38    39    80.00000  120.40000
   33    38    40    70.00000  116.60000
   33    44    42    63.00000  111.10000
   33    44    45    37.50000  110.70000
   33    44    46    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    40    41    35.00000  119.80000
   38    40    42    70.00000  121.37400
   40    38    39    80.00000  122.90000
   40    42    43    80.00000  122.90000
   40    42    44    70.00000  116.60000
   42    40    41    35.00000  119.80000
   42    44    45    35.00000  109.50000
   42    44    46    35.00000  109.50000
   44    33    34    37.50000  110.70000
   44    33    38    63.00000  111.10000
   44    42    43    80.00000  120.40000
   46    44    45    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    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    44   0.01700  1.0 1.0
   24    29    33    44  -0.23550 -1.0 2.0
   24    29    33    44   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   0.30150 -1.0 2.0
   29    33    38    40   0.00000  1.0 1.0
   29    33    44    42   0.56750  1.0 1.0
   29    33    44    42  -0.07550 -1.0 2.0
   29    33    44    42   0.20000  1.0 3.0
   29    33    44    45   0.15000  1.0 3.0
   29    33    44    46   0.15000  1.0 3.0
   33    38    40    41   2.45000 -1.0 2.0
   33    38   -40    42   2.45000 -1.0 2.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    44    42  -0.11250  1.0 3.0
   34    33    44    45   0.15000  1.0 3.0
   34    33    44    46   0.15000  1.0 3.0
   38    33   -44    42   0.11950  1.0 1.0
   38    33   -44    42   0.20300 -1.0 2.0
   38    33   -44    42  -0.70800  1.0 3.0
   38    33    44    45  -0.11250  1.0 3.0
   38    33    44    46  -0.11250  1.0 3.0
   38    40    42    43   2.22250 -1.0 2.0
   38    40   -42    44   2.45000 -1.0 2.0
   39    38    40    41   2.45000 -1.0 2.0
   39    38    40    42   2.22250 -1.0 2.0
   40    42   -44    33   1.39750  1.0 1.0
   40    42   -44    33  -0.07950 -1.0 2.0
   40    42   -44    33  -0.18750  1.0 3.0
   40    42    44    45   0.00000  1.0 1.0
   40    42    44    46   0.00000  1.0 1.0
   41    40    42    43   2.45000 -1.0 2.0
   41    40    42    44   2.45000 -1.0 2.0
   43    42    44    33   0.30150 -1.0 2.0
   43    42    44    45   0.00000  1.0 1.0
   43    42    44    46   0.00000  1.0 1.0
   44    33    38    39   0.30150 -1.0 2.0
   44    33   -38    40   1.39750  1.0 1.0
   44    33   -38    40  -0.07950 -1.0 2.0
   44    33   -38    40  -0.18750  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    40    38    39  10.50000 -1.0 2.0
   41    38    40    42   1.00000 -1.0 2.0
   40    44    42    43  10.50000 -1.0 2.0
END
