* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     80    121     231
    1     0 S   NP   _N1_     1    28.86590    94.27898   -20.83368
    2     1 S   H    _HN1     2     1.02962    93.78279    27.32066
    3     1 S   H    _H1_     3     1.02836    30.87729   144.78128
    4     1 S   H    _H2_     4     1.02775    86.61270   -80.85522
    5     1 S   CT   _CA1     5     1.50126   141.17058   157.02739
    6     5 S   HC   _HA1     6     1.09570   105.24961    52.50145
    7     5 S   CO3  _C1_     7     1.53836   112.35872   -67.75271
    8     7 S   O2Z  _O11     8     1.26360   115.00555   -42.95858
    9     7 S   O2Z  _O12     9     1.26241   114.92986   136.17766
   10     5 S   CT   _CB1    10     1.53089   107.42427   170.48186
   11    10 S   HC   HB11    11     1.09820   109.45154   -49.87998
   12    10 S   HC   HB12    12     1.09817   110.34270    66.67071
   13    10 S   CT   _CG1    13     1.53001   112.66668  -170.96712
   14    13 S   HC   HG11    14     1.09565   110.40919   -60.61159
   15    13 S   HC   HG12    15     1.09635   110.09591    58.51792
   16    13 S   C    _CD1    16     1.51816   112.22365   178.74150
   17    16 S   O    _OE1    17     1.22724   123.21363    -9.75078
   18    16 S   N    _N2_    18     1.38582   111.64794   170.79822
   19    18 S   H    _HN2    19     1.01587   119.02236     1.02851
   20    18 S   CT1  _CA2    20     1.46296   123.52151  -178.21633
   21    20 S   HC   _HA2    21     1.09735   109.36410   -13.15306
   22    20 S   C    _C2_    22     1.53430   108.32843  -128.77661
   23    22 S   O    _O2_    23     1.23001   122.32009  -146.61756
   24    20 S   CT   _CB2    32     1.53426   111.17481   108.93050
   25    24 S   HC   HB21    33     1.09669   109.61398    53.98221
   26    24 S   HC   HB22    34     1.09528   110.73133   172.65754
   27    22 S   N    _N3_    24     1.38544   113.34335    40.89159
   28    27 S   H    _HN3    25     1.01523   118.87779    -0.68813
   29    24 S   S    _SG2    35     1.82506   111.49136   -67.47794
   30    27 S   CT   _CA3    26     1.45444   123.46683   175.02271
   31    30 S   HC   HA31    27     1.09521   109.25818    24.04921
   32    30 S   HC   HA32    28     1.09496   107.11705   141.06041
   33    29 S   CM   _C8_    36     1.73302   100.32951   158.51616
   34    30 S   CO3  _C3_    29     1.52923   113.10391   -99.44009
   35    34 S   O2Z  _O31    30     1.26404   115.40802   -44.34463
   36    34 S   O2Z  _O32    31     1.26355   114.98587   136.60397
   37    33 S   CM   _C7_    37     1.34592   126.44102  -118.58678
   38    33 S   CO3  _C9_    45     1.53901   117.59804    63.06858
   39    38 S   O2Z  _O36    46     1.26498   115.09652   -99.33871
   40    38 S   O2Z  _O35    47     1.26462   115.05223    80.35938
   41    37 S   CM   _C4_    38     1.43714   132.46509     1.55658
   42    41 S   Cl   Cl2_    39     1.70411   126.91890     0.53155
   43    41 S   CM   _C5_    40     1.32583   109.39313  -179.93744
   44    43 S   Cl   Cl1_    41     1.68893   130.36587  -179.79923
   45    43 S   CO4  _C6_    42     1.46093   106.81500    -0.02798
   46    45 S   O    _O33    43     1.21997   125.63357   179.93147
   47    37 S   OS   _O34    44     1.40787   119.75691  -178.50381
  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   7   5   4   3
   9   2   1   1  10   4   1   1   6   4   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    47    38    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    42    43    45    47    38    39    40  
   35    36  
   36  
    0  
   41    42    43    44    45    46    47    38    39    40  
   39    40    41    47  
   40  
    0  
   42    43    44    45    46    47  
   43    44    45    47  
   44    45    46    47  
   45    46    47  
   46    47  
   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  -0.175000   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   3.5500   0.0760  -0.302800   2.0020   1.7750   0.023028004  -0.852763146
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   41   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   42   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   43   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   44   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   45   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   47   2.8500   0.1400  -0.165000   1.5900   1.4000   0.020110767  -0.896042159
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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   240.000  1.763
   33    37   549.000  1.340
   33    38   230.000  1.545
   37    41   380.000  1.444
   37    47   440.000  1.360
   41    42   300.000  1.725
   41    43   549.000  1.340
   43    44   300.000  1.725
   43    45   320.000  1.462
   45    46   570.000  1.229
   45    47   214.000  1.327
   38    39   656.000  1.250
   38    40   656.000  1.250
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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    85.00000  102.41200
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    65.00000  122.11800
   29    33    38    80.00000  108.38000
   33    37    41    70.00000  123.01800
   33    37    47    80.00000  120.01400
   33    38    39    85.00000  113.83300
   33    38    40    85.00000  113.83300
   37    41    42    75.00000  121.50000
   37    41    43    70.00000  123.01800
   37    47    45    90.00000  114.22900
   41    43    44    75.00000  121.50000
   41    43    45    65.00000  118.96000
   43    41    42    75.00000  121.50000
   43    45    46    80.00000  123.72100
   43    45    47    90.00000  111.29400
   45    43    44    70.00000  120.00000
   47    37    41    80.00000  120.01400
   47    45    46    83.00000  123.40000
   38    33    37    55.00000  124.75400
   40    38    39    80.00000  126.00000
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   0.00000  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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   1.00000 -1.0 2.0
   24    29    33    38   1.00000 -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    37    41   7.00000 -1.0 2.0
   29    33    37    47   7.00000 -1.0 2.0
   29    33    38    39   1.68800 -1.0 2.0
   29    33    38    40   1.68800 -1.0 2.0
   33    37    41    42  -0.18600  1.0 3.0
   33    37    41    43   0.28850  1.0 1.0
   33    37    41    43   2.61350 -1.0 2.0
   33    37    41    43   0.78400  1.0 3.0
   33    37    47    45  -1.93650  1.0 1.0
   33    37    47    45   2.17750 -1.0 2.0
   33    37    47    45  -0.40250  1.0 3.0
   37    33    38    39  -0.04000 -1.0 2.0
   37    33    38    39  -0.29050  1.0 3.0
   37    33    38    40  -0.04000 -1.0 2.0
   37    33    38    40  -0.29050  1.0 3.0
   37    41    43    44   7.00000 -1.0 2.0
   37    41   -43    45   7.00000 -1.0 2.0
   41    37   -47    45  -1.93650  1.0 1.0
   41    37   -47    45   2.17750 -1.0 2.0
   41    37   -47    45  -0.40250  1.0 3.0
   41    43    45    46   1.00000 -1.0 2.0
   41    43   -45    47  -0.56150  1.0 1.0
   41    43   -45    47   2.19150 -1.0 2.0
   42    41    43    44   7.00000 -1.0 2.0
   42    41    43    45   7.00000 -1.0 2.0
   43    45   -47    37   2.00000 -1.0 2.0
   44    43    45    46  -0.52200  1.0 1.0
   44    43    45    46   0.82950 -1.0 2.0
   44    43    45    47   1.50000 -1.0 2.0
   46    45    47    37   3.00000 -1.0 2.0
   47    37    41    42   1.08500 -1.0 2.0
   47    37   -41    43  -0.51250  1.0 1.0
   47    37   -41    43   1.23350 -1.0 2.0
   38    33    37    41   7.00000 -1.0 2.0
   38    33    37    47   7.00000 -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
   35    30    34    36  10.50000 -1.0 2.0
   29    38    33    37   1.10000 -1.0 2.0
   41    47    37    33   1.10000 -1.0 2.0
   37    42    41    43   1.10000 -1.0 2.0
   45    44    43    41   1.10000 -1.0 2.0
   43    47    45    46  10.50000 -1.0 2.0
   39    33    38    40  10.50000 -1.0 2.0
END
