* LIGAND DATABASE FILE (OPLS2005)
*
001      47    48     86    131     241
    1     0 S   NP   _N1_     1    28.81797    95.53252   -23.17832
    2     1 S   H    _HN1     2     1.02950    76.78317    12.60213
    3     1 S   H    _H1_     3     1.02829    33.65435   166.35381
    4     1 S   H    _H2_     4     1.02786   104.63576   -93.24992
    5     1 S   CT   _CA1     5     1.50107   136.90985   118.46710
    6     5 S   HC   _HA1     6     1.09572   105.19994    85.32258
    7     5 S   CO3  _C1_     7     1.53790   112.47324   -34.92501
    8     7 S   O2Z  _O11     8     1.26371   115.00732   -42.42129
    9     7 S   O2Z  _O12     9     1.26240   114.94839   136.73940
   10     5 S   CT   _CB1    10     1.53082   107.42800  -156.68195
   11    10 S   HC   HB11    11     1.09832   109.38301   -49.69329
   12    10 S   HC   HB12    12     1.09812   110.44420    66.92032
   13    10 S   CT   _CG1    13     1.52988   112.59709  -170.66754
   14    13 S   HC   HG11    14     1.09581   110.63306   -65.50328
   15    13 S   HC   HG12    15     1.09670   109.78259    53.72385
   16    13 S   C    _CD1    16     1.51798   112.24190   174.18864
   17    16 S   O    _OE1    17     1.22728   123.29832     6.89054
   18    16 S   N    _N2_    18     1.38656   111.66259  -173.23497
   19    18 S   H    _HN2    19     1.01585   118.92609     1.82091
   20    18 S   CT1  _CA2    20     1.46201   123.40411   177.44258
   21    20 S   HC   _HA2    21     1.09735   109.36179     2.59684
   22    20 S   C    _C2_    22     1.53558   108.63354  -112.85868
   23    22 S   O    _O2_    23     1.23056   122.27870  -148.28869
   24    20 S   CT   _CB2    32     1.53272   111.55434   124.61560
   25    24 S   HC   HB21    33     1.09652   110.17073    56.17273
   26    24 S   HC   HB22    34     1.09571   110.27417   174.85182
   27    22 S   N    _N3_    24     1.38327   113.71357    39.18513
   28    27 S   H    _HN3    25     1.01582   119.58443    -3.34223
   29    24 S   S    _SG2    35     1.82643   111.57973   -65.05717
   30    27 S   CT   _CA3    26     1.45286   123.22898   177.12717
   31    30 S   HC   HA31    27     1.09548   107.51182   -64.63673
   32    30 S   HC   HA32    28     1.09556   107.99012    51.80987
   33    29 S   CM   _C7_    36     1.73534    99.48190   177.48892
   34    30 S   CO3  _C3_    29     1.52963   114.06192   173.80400
   35    34 S   O2Z  _O31    30     1.26378   116.05942    -0.67027
   36    34 S   O2Z  _O32    31     1.26425   114.41595   179.39026
   37    33 S   CM   _C4_    37     1.45665   118.71899   -93.05448
   38    37 S   HC   _H9_    38     1.08558   119.19082     0.40397
   39    37 S   CM   _C5_    39     1.34540   120.92525   179.87805
   40    39 S   HC   _H10    40     1.08589   119.21472  -179.48795
   41    39 S   C3T  _C8_    41     1.47395   123.42225     0.74336
   42    41 S   HC   _H12    42     1.08420   114.36718   140.98513
   43    41 S   C3T  _C9_    43     1.52552   115.91606    -0.26761
   44    43 S   HC   _H13    44     1.08425   117.27862   140.06151
   45    33 S   CM   _C6_    45     1.34891   121.27155    87.45141
   46    45 S   HC   _H11    46     1.08697   120.39513    -0.45757
   47    41 S   O3T  _O7_    47     1.43501   122.77133   -67.31615
  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
  10   2   1   1   9   4   7   4   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    45    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    43    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    43    44    45    46    47  
   35    36  
   36  
    0  
   38    39    40    41    42    43    45    46    47  
   39    40    41    45  
   40    41    42    43    44    45    47  
   41    42    43    47  
   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   0.007500   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  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   40   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   2.9000   0.1400  -0.352400   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   380.000  1.444
   33    45   549.000  1.340
   37    38   340.000  1.080
   37    39   549.000  1.340
   39    40   340.000  1.080
   39    41   305.000  1.480
   41    42   340.000  1.088
   41    43   260.000  1.509
   41    47   335.000  1.432
   43    44   340.000  1.088
   43    45   305.000  1.480
   43    47   335.000  1.432
   45    46   340.000  1.080
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    45    65.00000  122.11800
   33    37    38    35.00000  120.00000
   33    37    39    70.00000  123.01800
   33    45    43    55.00000  125.06700
   33    45    46    35.00000  120.00000
   37    39    40    35.00000  120.00000
   37    39    41    55.00000  125.06700
   39    37    38    35.00000  120.00000
   39    41    42    40.00000  112.45000
   39    41    43    60.00000  120.58800
   39    41    47    85.00000  114.23300
   41    39    40    40.00000  117.24000
   41    43    44    37.50000  117.20000
   41    43    45    60.00000  120.58800
   41    43    47    15.00000   60.43100
   41    47    43    15.00000   59.14900
   43    41    42    37.50000  117.20000
   43    45    46    40.00000  117.24000
   45    33    37    70.00000  123.01800
   45    43    44    40.00000  112.45000
   47    41    42    50.00000  114.27700
   47    41    43    15.00000   60.43100
   47    43    44    50.00000  114.27700
   47    43    45    85.00000  114.23300
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    45   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    38   0.00000  1.0 1.0
   29    33    37    39  -0.18600  1.0 3.0
   29    33    45    43   7.00000 -1.0 2.0
   29    33    45    46   7.00000 -1.0 2.0
   33    37    39    40   7.00000 -1.0 2.0
   33    37    39    41   7.00000 -1.0 2.0
   37    33    45    43   7.00000 -1.0 2.0
   37    33    45    46   7.00000 -1.0 2.0
   37    39    41    42   0.00000  1.0 1.0
   37    39   -41    43   0.09850  1.0 1.0
   37    39   -41    43   0.15250 -1.0 2.0
   37    39   -41    43  -0.50650  1.0 3.0
   37    39    41    47   0.39000  1.0 1.0
   37    39    41    47  -0.05800 -1.0 2.0
   37    39    41    47  -0.55150  1.0 3.0
   38    37    39    40   7.00000 -1.0 2.0
   38    37    39    41   7.00000 -1.0 2.0
   39    41    43    44   0.15000  1.0 3.0
   39    41    43    45   0.31000  1.0 1.0
   39    41    43    45   0.14700 -1.0 2.0
   39    41    43    45   0.07550  1.0 3.0
   39    41   -43    47   0.61850  1.0 1.0
   39    41   -43    47  -0.22750 -1.0 2.0
   39    41   -43    47   0.15300  1.0 3.0
   39    41   -47    43  -0.77900  1.0 1.0
   39    41   -47    43  -0.36900 -1.0 2.0
   39    41   -47    43   0.40400  1.0 3.0
   40    39    41    42   0.33100  1.0 3.0
   40    39    41    43   0.00000  1.0 1.0
   40    39    41    47   0.00000  1.0 1.0
   41    43   -45    33   0.09850  1.0 1.0
   41    43   -45    33   0.15250 -1.0 2.0
   41    43   -45    33  -0.50650  1.0 3.0
   41    43    45    46   0.00000  1.0 1.0
   42    41    43    44   0.15000  1.0 3.0
   42    41    43    45   0.15000  1.0 3.0
   42    41   -43    47   0.23400  1.0 3.0
   42    41   -47    43   0.36800  1.0 3.0
   44    43    45    33   0.00000  1.0 1.0
   44    43    45    46   0.33100  1.0 3.0
   44    43   -47    41   0.36800  1.0 3.0
   45    33    37    38  -0.18600  1.0 3.0
   45    33   -37    39   0.28850  1.0 1.0
   45    33   -37    39   2.61350 -1.0 2.0
   45    33   -37    39   0.78400  1.0 3.0
   45    43   -47    41  -0.77900  1.0 1.0
   45    43   -47    41  -0.36900 -1.0 2.0
   45    43   -47    41   0.40400  1.0 3.0
   47    41   -43    44   0.23400  1.0 3.0
   47    41   -43    45   0.61850  1.0 1.0
   47    41   -43    45  -0.22750 -1.0 2.0
   47    41   -43    45   0.15300  1.0 3.0
   47    43    45    33   0.39000  1.0 1.0
   47    43    45    33  -0.05800 -1.0 2.0
   47    43    45    33  -0.55150  1.0 3.0
   47    43    45    46   0.00000  1.0 1.0
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
   36    30    34    35  10.50000 -1.0 2.0
   29    37    33    45   1.10000 -1.0 2.0
   33    38    37    39   1.10000 -1.0 2.0
   41    40    39    37   1.10000 -1.0 2.0
   43    46    45    33   1.10000 -1.0 2.0
END
