* LIGAND DATABASE FILE (OPLS2005)
*
001      46    45     80    107     226
    1     0 S   NP   _N1_     1    28.83435    95.36989   -23.11758
    2     1 S   H    _HN1     2     1.02786   104.72978   -92.49425
    3     1 S   H    _H1_     3     1.02949    77.91288    13.57623
    4     1 S   H    _H2_     4     1.02828    32.46566   167.22842
    5     1 S   CT   _CA1     5     1.50107   136.20127   120.54984
    6     5 S   HC   _HA1     6     1.09572   105.20032    83.92345
    7     5 S   CO3  _C1_     7     1.53787   112.46266   -36.32878
    8     7 S   O2Z  _O11     8     1.26371   115.00786   -42.72241
    9     7 S   O2Z  _O12     9     1.26239   114.94696   136.43045
   10     5 S   CT   _CB1    10     1.53080   107.42362  -158.08516
   11    10 S   HC   HB11    11     1.09833   109.38245   -49.70801
   12    10 S   HC   HB12    12     1.09812   110.44545    66.90247
   13    10 S   CT   _CG1    13     1.52991   112.60006  -170.68044
   14    13 S   HC   HG11    14     1.09580   110.63899   -65.53024
   15    13 S   HC   HG12    15     1.09670   109.77898    53.70006
   16    13 S   C    _CD1    16     1.51799   112.21877   174.16793
   17    16 S   O    _OE1    17     1.22731   123.28590     7.20781
   18    16 S   N    _N2_    18     1.38657   111.67833  -172.90804
   19    18 S   H    _HN2    19     1.01584   118.93477     1.76558
   20    18 S   CT1  _CA2    20     1.46202   123.39441   177.35958
   21    20 S   HC   _HA2    21     1.09736   109.34523     3.14454
   22    20 S   C    _C2_    22     1.53574   108.64720  -112.31821
   23    22 S   O    _O2_    23     1.23058   122.27836  -148.24119
   24    20 S   CT   _CB2    32     1.53310   111.59347   125.14505
   25    24 S   HC   HB21    33     1.09585   110.11760    56.20639
   26    24 S   HC   HB22    34     1.09505   110.11950   175.26343
   27    22 S   N    _N3_    24     1.38326   113.72933    39.22759
   28    27 S   H    _HN3    25     1.01578   119.59380    -3.30843
   29    24 S   S    _SG2    35     1.82695   111.60345   -64.77197
   30    27 S   CT   _CA3    26     1.45284   123.22071   177.14035
   31    30 S   HC   HA31    27     1.09548   107.51151   -64.64486
   32    30 S   HC   HA32    28     1.09556   107.98901    51.79851
   33    29 S   CTHO _C6_    36     1.81360    99.01481   177.80983
   34    33 S   F    F4__    37     1.35935   109.43422   -56.88458
   35    33 S   HC   _H4_    38     1.09485   108.22230  -174.97594
   36    30 S   CO3  _C3_    29     1.52962   114.07041   173.79888
   37    36 S   O2Z  _O31    30     1.26377   116.06916    -0.54321
   38    36 S   O2Z  _O32    31     1.26428   114.41343   179.51503
   39    33 S   OS   _O33    39     1.42277   111.82306    62.94755
   40    39 S   CTHO _C4_    40     1.42330   112.42989   170.02614
   41    40 S   F    F5__    41     1.35923   108.23796    65.09044
   42    40 S   HC   _H3_    42     1.09520   110.81629   -54.21204
   43    40 S   CT   _C5_    43     1.51056   109.62136  -176.42368
   44    43 S   F    F1__    44     1.35147   110.75169  -178.73731
   45    43 S   F    F2__    45     1.35136   111.04454    61.95447
   46    43 S   F    F3__    46     1.34978   111.64534   -58.53252
  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   5   5   4   3
   7   3   2   2   1   1   7   6   5   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43  
   35    39    40  
   39    40  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46  
   41    42    43    44    45    46  
   42    43    44    45    46  
   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  -0.316400   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   0.583800   1.9750   1.7500   0.005000000  -0.741685710
   34   2.9400   0.0610  -0.269000   2.4980   2.2250   0.001000000   0.985400000
   35   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   2.9000   0.1400  -0.391800   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5000   0.0660   0.434900   1.9750   1.7500   0.005000000  -0.741685710
   41   2.9400   0.0610  -0.269000   2.4980   2.2250   0.001000000   0.985400000
   42   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   43   3.2500   0.0620   0.617100   1.9750   1.7500   0.005000000  -0.741685710
   44   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   45   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   46   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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   455.000  1.355
   33    35   375.000  1.089
   33    39   470.000  1.351
   39    40   470.000  1.351
   40    41   455.000  1.355
   40    42   375.000  1.089
   40    43   268.000  1.529
   43    44   367.000  1.332
   43    45   367.000  1.332
   43    46   367.000  1.332
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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    90.00000  110.13500
   29    33    35    35.00000  109.50000
   29    33    39    85.00000  114.68000
   33    39    40    95.00000  112.40000
   35    33    34    55.00000  109.56900
   39    33    34   110.00000  110.36100
   39    33    35    60.00000  110.43500
   39    40    41   110.00000  110.36100
   39    40    42    60.00000  110.43500
   39    40    43    50.00000  109.50000
   40    43    44    50.00000  109.50000
   40    43    45    50.00000  109.50000
   40    43    46    50.00000  109.50000
   42    40    41    55.00000  109.56900
   43    40    41    50.00000  109.50000
   43    40    42    37.50000  110.70000
   45    43    44    77.00000  109.10000
   46    43    44    77.00000  109.10000
   46    43    45    77.00000  109.10000
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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   0.01700  1.0 1.0
   24    29    33    34  -0.23550 -1.0 2.0
   24    29    33    34   0.21350  1.0 3.0
   24    29    33    35   0.32350  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   0.57400  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    39    40   0.14700  1.0 1.0
   29    33    39    40  -1.16150 -1.0 2.0
   29    33    39    40   0.48700  1.0 3.0
   33    39    40    41   1.72650  1.0 1.0
   33    39    40    41  -1.38700 -1.0 2.0
   33    39    40    41   0.33550  1.0 3.0
   33    39    40    42   0.37050  1.0 3.0
   33    39    40    43   0.06250  1.0 1.0
   33    39    40    43  -0.01100 -1.0 2.0
   33    39    40    43   0.28050  1.0 3.0
   34    33    39    40   1.72650  1.0 1.0
   34    33    39    40  -1.38700 -1.0 2.0
   34    33    39    40   0.33550  1.0 3.0
   35    33    39    40   0.37050  1.0 3.0
   39    40    43    44   0.51850  1.0 1.0
   39    40    43    44  -0.72850 -1.0 2.0
   39    40    43    45   0.51850  1.0 1.0
   39    40    43    45  -0.72850 -1.0 2.0
   39    40    43    46   0.51850  1.0 1.0
   39    40    43    46  -0.72850 -1.0 2.0
   41    40    43    44   0.30100  1.0 1.0
   41    40    43    44  -1.35950 -1.0 2.0
   41    40    43    44   0.36700  1.0 3.0
   41    40    43    45   0.30100  1.0 1.0
   41    40    43    45  -1.35950 -1.0 2.0
   41    40    43    45   0.36700  1.0 3.0
   41    40    43    46   0.30100  1.0 1.0
   41    40    43    46  -1.35950 -1.0 2.0
   41    40    43    46   0.36700  1.0 3.0
   42    40    43    44   0.22100  1.0 3.0
   42    40    43    45   0.22100  1.0 3.0
   42    40    43    46   0.22100  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
   37    30    36    38  10.50000 -1.0 2.0
END
