* LIGAND DATABASE FILE (OPLS2005)
*
001      47    46     80    115     234
    1     0 S   NP   _N1_     1    28.97925    95.25142   -22.99098
    2     1 S   H    _HN1     2     1.02828    31.98761   170.37767
    3     1 S   H    _H1_     3     1.02787   105.53492   -90.60240
    4     1 S   H    _H2_     4     1.02949    78.02113    15.38246
    5     1 S   CT   _CA1     5     1.50113   135.33611   122.38441
    6     5 S   HC   _HA1     6     1.09573   105.18940    84.12840
    7     5 S   CO3  _C1_     7     1.53787   112.48026   -36.10027
    8     7 S   O2Z  _O11     8     1.26372   115.00886   -42.11459
    9     7 S   O2Z  _O12     9     1.26241   114.94751   137.01837
   10     5 S   CT   _CB1    10     1.53077   107.42122  -157.88257
   11    10 S   HC   HB11    11     1.09833   109.36643   -49.62241
   12    10 S   HC   HB12    12     1.09813   110.44918    66.98673
   13    10 S   CT   _CG1    13     1.52992   112.61048  -170.59560
   14    13 S   HC   HG11    14     1.09579   110.63847   -65.88148
   15    13 S   HC   HG12    15     1.09670   109.77686    53.35542
   16    13 S   C    _CD1    16     1.51797   112.21175   173.81024
   17    16 S   O    _OE1    17     1.22724   123.26998     7.36031
   18    16 S   N    _N2_    18     1.38664   111.67611  -172.67587
   19    18 S   H    _HN2    19     1.01583   118.92277     1.93836
   20    18 S   CT1  _CA2    20     1.46164   123.37422   177.44044
   21    20 S   HC   _HA2    21     1.09602   109.27297     3.74983
   22    20 S   C    _C2_    22     1.53583   108.81802  -111.35877
   23    22 S   O    _O2_    23     1.23071   122.21060  -148.93426
   24    20 S   CTL  _CB2    32     1.53318   111.52524   126.34801
   25    24 S   HC   HB21    33     1.09665   109.63219    58.78078
   26    24 S   HC   HB22    34     1.09551   111.23184   176.09304
   27    22 S   N    _N3_    24     1.38306   113.79928    38.56605
   28    27 S   H    _HN3    25     1.01574   119.60739    -3.29628
   29    24 S   S    _SG2    35     1.82919   114.20172   -60.86023
   30    27 S   CT   _CA3    26     1.45287   123.23270   177.11507
   31    30 S   HC   HA31    27     1.09549   107.51109   -64.64721
   32    30 S   HC   HA32    28     1.09556   107.98961    51.79838
   33    29 S   S    _S1_    36     2.05714   103.07772   -66.56893
   34    30 S   CO3  _C3_    29     1.52963   114.06409   173.79793
   35    34 S   O2Z  _O31    30     1.26377   116.06725    -0.56614
   36    34 S   O2Z  _O32    31     1.26425   114.41615   179.49448
   37    33 S   CTL  _C4_    37     1.82784   101.90838   -82.32280
   38    37 S   HC   _H4_    38     1.09586   107.77330    60.17753
   39    37 S   HC   _H5_    39     1.09571   108.99360   -57.06625
   40    37 S   CT1  _C5_    40     1.52945   110.75087  -179.72305
   41    40 S   HC   _H3_    41     1.09761   109.91728   -53.31026
   42    40 S   CO3  _C6_    42     1.54652   115.89972    70.65950
   43    42 S   O2Z  _O34    43     1.26276   116.56271    21.02874
   44    42 S   O2Z  _O33    44     1.26687   114.28752  -159.05478
   45    40 S   NT   _N4_    45     1.47314   109.06690  -171.43154
   46    45 S   H    _H6_    46     1.02065   108.91945   176.58029
   47    45 S   H    _H7_    47     1.01905   109.48407    60.94292
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   6   3   2   7   4   5   5   4   3
   7   2   1   1  10   5   4   7   6   5   2   1   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    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    42    45  
   35    36  
   36  
    0  
   38    39    40    41    42    43    44    45    46    47  
   39    40    41    42    45  
   40    41    42    45  
   41    42    43    44    45    46    47  
   42    43    44    45    46    47  
   43    44    45    46    47  
   44    45  
   45  
   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   0.097500   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  -0.217500   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   3.6000   0.3550  -0.217500   2.0300   1.8000   0.025682759  -1.666211680
   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   3.5000   0.0660   0.097500   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.063900   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   3.3000   0.1700  -0.943900   1.8650   1.6500   0.051222218  -2.220205820
   46   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   47   0.5000   0.0300   0.360000   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    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   166.000  2.038
   33    37   222.000  1.810
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    40   268.000  1.529
   40    41   340.000  1.090
   40    42   317.000  1.522
   40    45   305.000  1.457
   42    43   656.000  1.250
   42    44   656.000  1.250
   45    46   434.000  1.010
   45    47   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    50.00000  114.70000
   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    68.00000  103.70000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    68.00000  103.70000
   33    37    38    35.00000  109.50000
   33    37    39    35.00000  109.50000
   33    37    40    50.00000  114.70000
   37    40    41    37.50000  110.70000
   37    40    42    63.00000  111.10000
   37    40    45    80.00000  111.22000
   39    37    38    33.00000  107.80000
   40    37    38    37.50000  110.70000
   40    37    39    37.50000  110.70000
   40    42    43    70.00000  117.00000
   40    42    44    70.00000  117.00000
   40    45    46    50.00000  111.55300
   40    45    47    50.00000  111.55300
   42    40    41    35.00000  109.50000
   44    42    43    80.00000  126.00000
   45    40    41    50.00000  109.55000
   45    40    42    75.00000  111.54000
   47    45    46    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   0.97050  1.0 1.0
   20    24    29    33  -0.41800 -1.0 2.0
   20    24    29    33   0.46750  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   0.22600  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  -3.70700 -1.0 2.0
   24    29    33    37   0.85250  1.0 3.0
   25    24    29    33   0.27900  1.0 3.0
   26    24    29    33   0.27900  1.0 3.0
   29    33    37    38   0.27900  1.0 3.0
   29    33    37    39   0.27900  1.0 3.0
   29    33    37    40   0.97050  1.0 1.0
   29    33    37    40  -0.41800 -1.0 2.0
   29    33    37    40   0.46750  1.0 3.0
   33    37    40    41   0.22600  1.0 3.0
   33    37    40    42  -2.17200  1.0 1.0
   33    37    40    42  -0.85700 -1.0 2.0
   33    37    40    45   0.56750  1.0 1.0
   33    37    40    45  -0.07550 -1.0 2.0
   33    37    40    45   0.20000  1.0 3.0
   37    40    42    43   0.00000  1.0 1.0
   37    40    42    44   0.00000  1.0 1.0
   37    40    45    46  -0.05950  1.0 1.0
   37    40    45    46   0.08850 -1.0 2.0
   37    40    45    46   0.11750  1.0 3.0
   37    40    45    47  -0.05950  1.0 1.0
   37    40    45    47   0.08850 -1.0 2.0
   37    40    45    47   0.11750  1.0 3.0
   38    37    40    41   0.15000  1.0 3.0
   38    37    40    42  -0.03800  1.0 3.0
   38    37    40    45   0.15000  1.0 3.0
   39    37    40    41   0.15000  1.0 3.0
   39    37    40    42  -0.03800  1.0 3.0
   39    37    40    45   0.15000  1.0 3.0
   41    40    42    43   0.00000  1.0 1.0
   41    40    42    44   0.00000  1.0 1.0
   41    40    45    46   0.20000  1.0 3.0
   41    40    45    47   0.20000  1.0 3.0
   42    40    45    46   0.21900  1.0 1.0
   42    40    45    46  -0.24900 -1.0 2.0
   42    40    45    46   0.15200  1.0 3.0
   42    40    45    47   0.21900  1.0 1.0
   42    40    45    47  -0.24900 -1.0 2.0
   42    40    45    47   0.15200  1.0 3.0
   45    40    42    43   0.30150 -1.0 2.0
   45    40    42    44   0.30150 -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
   43    40    42    44  10.50000 -1.0 2.0
END
