* LIGAND DATABASE FILE (OPLS2005)
*
001      47    46     80    116     235
    1     0 S   NP   _N1_     1    28.82331    95.45723   -23.42937
    2     1 S   H    _HN1     2     1.02950    77.29340    12.38302
    3     1 S   H    _H1_     3     1.02829    32.64741   167.87665
    4     1 S   H    _H2_     4     1.02785   105.73382   -93.39858
    5     1 S   CT   _CA1     5     1.50105   135.53879   118.68557
    6     5 S   HC   _HA1     6     1.09572   105.20527    85.12009
    7     5 S   CO3  _C1_     7     1.53789   112.45964   -35.14335
    8     7 S   O2Z  _O11     8     1.26372   115.00643   -42.76545
    9     7 S   O2Z  _O12     9     1.26237   114.94397   136.40191
   10     5 S   CT   _CB1    10     1.53082   107.42978  -156.88044
   11    10 S   HC   HB11    11     1.09833   109.39287   -49.69412
   12    10 S   HC   HB12    12     1.09813   110.44085    66.91891
   13    10 S   CT   _CG1    13     1.52991   112.59533  -170.66681
   14    13 S   HC   HG11    14     1.09581   110.63484   -65.30021
   15    13 S   HC   HG12    15     1.09670   109.78817    53.93208
   16    13 S   C    _CD1    16     1.51796   112.22890   174.40637
   17    16 S   O    _OE1    17     1.22731   123.29317     6.86421
   18    16 S   N    _N2_    18     1.38654   111.67213  -173.30716
   19    18 S   H    _HN2    19     1.01590   118.94101     1.78531
   20    18 S   CT1  _CA2    20     1.46207   123.39177   177.48736
   21    20 S   HC   _HA2    21     1.09738   109.34048     1.98633
   22    20 S   C    _C2_    22     1.53557   108.64657  -113.44417
   23    22 S   O    _O2_    23     1.23052   122.28768  -148.62442
   24    20 S   CT   _CB2    32     1.53280   111.57077   123.97096
   25    24 S   HC   HB21    33     1.09629   110.14992    56.27245
   26    24 S   HC   HB22    34     1.09549   110.24634   175.15831
   27    22 S   N    _N3_    24     1.38332   113.70408    38.87913
   28    27 S   H    _HN3    25     1.01584   119.57867    -3.41168
   29    24 S   S    _SG2    35     1.82344   111.62887   -64.80510
   30    27 S   CT   _CA3    26     1.45285   123.22324   177.10328
   31    30 S   HC   HA31    27     1.09549   107.51955   -64.42879
   32    30 S   HC   HA32    28     1.09556   107.97913    52.01391
   33    29 S   CO4  _C6_    36     1.76843   100.24733   177.82642
   34    33 S   O    _O33    37     1.22602   122.25972     6.10663
   35    30 S   CO3  _C3_    29     1.52959   114.06657   174.00540
   36    35 S   O2Z  _O31    30     1.26377   116.06348    -0.56717
   37    35 S   O2Z  _O32    31     1.26426   114.41461   179.48948
   38    33 S   CT1  _C5_    38     1.52571   113.98385  -175.30356
   39    38 S   HC   _H3_    39     1.09632   111.17896    14.21492
   40    38 S   CT   _C4_    40     1.53213   111.43384   136.92197
   41    40 S   HC   _H4_    41     1.09566   111.64293    51.99425
   42    40 S   HC   _H5_    42     1.09565   110.55074   171.77973
   43    38 S   NT   _N4_    45     1.46746   106.41946  -103.71048
   44    43 S   H    _H6_    46     1.01961   109.66250  -179.64502
   45    43 S   H    _H7_    47     1.02005   109.58447    64.38342
   46    40 S   SH   _S1_    43     1.82168   111.54154   -68.97437
   47    46 S   HS   _H8_    44     1.34115    96.48962  -179.86012
  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   6   5   4   3
  10   4   2   1   1   9   7   7   4   3   3   1   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    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    46    43    44    45  
   38    39    40    43  
   36    37  
   37  
    0  
   39    40    41    42    46    47    43    44    45  
   40    41    42    46    43    44    45  
   41    42    46    47    43    44    45  
   42    46    47    43  
   46    47    43  
   44    45    46  
   45  
    0  
   47  
    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   3.5000   0.0660   0.163900   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.3000   0.1700  -0.943900   1.8650   1.6500   0.051222218  -2.220205820
   44   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   45   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   46   3.6000   0.4250  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   47   0.5000   0.0300   0.155000   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   255.000  1.522
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    43   305.000  1.457
   40    41   340.000  1.090
   40    42   340.000  1.090
   40    46   222.000  1.810
   46    47   274.000  1.336
   43    44   434.000  1.010
   43    45   434.000  1.010
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    70.00000  114.16300
   33    38    39    45.00000  110.09800
   33    38    40    70.00000  110.61500
   33    38    43    75.00000  112.91400
   38    33    34    75.00000  123.42600
   38    40    41    37.50000  110.70000
   38    40    42    37.50000  110.70000
   38    40    46    50.00000  108.60000
   38    43    44    50.00000  111.55300
   38    43    45    50.00000  111.55300
   40    38    39    37.50000  110.70000
   40    46    47    44.00000   96.00000
   42    40    41    33.00000  107.80000
   46    40    41    35.00000  109.50000
   46    40    42    35.00000  109.50000
   43    38    39    50.00000  109.55000
   43    38    40    80.00000  111.22000
   45    43    44    43.60000  106.40000
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   0.00000  1.0 1.0
   29    33    38    40   0.00000  1.0 1.0
   29    33    38    43   0.00000  1.0 1.0
   33    38    40    41  -0.03800  1.0 3.0
   33    38    40    42  -0.03800  1.0 3.0
   33    38    40    46  -2.17200  1.0 1.0
   33    38    40    46  -0.85700 -1.0 2.0
   33    38    43    44   0.21900  1.0 1.0
   33    38    43    44  -0.24900 -1.0 2.0
   33    38    43    44   0.15200  1.0 3.0
   33    38    43    45   0.21900  1.0 1.0
   33    38    43    45  -0.24900 -1.0 2.0
   33    38    43    45   0.15200  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    38    43   0.30150 -1.0 2.0
   38    40    46    47  -0.37950  1.0 1.0
   38    40    46    47  -0.14100 -1.0 2.0
   38    40    46    47   0.30150  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    42   0.15000  1.0 3.0
   39    38    40    46   0.22600  1.0 3.0
   39    38    43    44   0.20000  1.0 3.0
   39    38    43    45   0.20000  1.0 3.0
   40    38    43    44  -0.05950  1.0 1.0
   40    38    43    44   0.08850 -1.0 2.0
   40    38    43    44   0.11750  1.0 3.0
   40    38    43    45  -0.05950  1.0 1.0
   40    38    43    45   0.08850 -1.0 2.0
   40    38    43    45   0.11750  1.0 3.0
   41    40    46    47   0.22550  1.0 3.0
   42    40    46    47   0.22550  1.0 3.0
   43    38    40    41   0.15000  1.0 3.0
   43    38    40    42   0.15000  1.0 3.0
   43    38    40    46   0.56750  1.0 1.0
   43    38    40    46  -0.07550 -1.0 2.0
   43    38    40    46   0.20000  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
END
