* LIGAND DATABASE FILE (OPLS2005)
*
001      47    47     80    121     231
    1     0 S   NP   _N1_     1    28.86079    95.08654   -23.61207
    2     1 S   H    _HN1     2     1.02949    79.46095    10.85357
    3     1 S   H    _H1_     3     1.02828    29.61580   169.50609
    4     1 S   H    _H2_     4     1.02787   107.68215   -95.23965
    5     1 S   CT   _CA1     5     1.50111   132.36915   118.93301
    6     5 S   HC   _HA1     6     1.09572   105.19007    83.32961
    7     5 S   CO3  _C1_     7     1.53787   112.49365   -36.90380
    8     7 S   O2Z  _O11     8     1.26372   115.00601   -41.83685
    9     7 S   O2Z  _O12     9     1.26241   114.94914   137.31476
   10     5 S   CT   _CB1    10     1.53080   107.42418  -158.67073
   11    10 S   HC   HB11    11     1.09833   109.37099   -49.59093
   12    10 S   HC   HB12    12     1.09812   110.44550    67.02055
   13    10 S   CT   _CG1    13     1.52992   112.60827  -170.56251
   14    13 S   HC   HG11    14     1.09578   110.64686   -65.94304
   15    13 S   HC   HG12    15     1.09671   109.76772    53.28916
   16    13 S   C    _CD1    16     1.51798   112.21689   173.75628
   17    16 S   O    _OE1    17     1.22730   123.29198     7.81020
   18    16 S   N    _N2_    18     1.38662   111.68754  -172.30987
   19    18 S   H    _HN2    19     1.01585   118.90860     1.78136
   20    18 S   CT1  _CA2    20     1.46198   123.38025   177.15119
   21    20 S   HC   _HA2    21     1.09739   109.37864     3.23604
   22    20 S   C    _C2_    22     1.53573   108.55486  -112.21355
   23    22 S   O    _O2_    23     1.23058   122.27207  -147.55232
   24    20 S   CT   _CB2    32     1.53375   111.63326   125.31730
   25    24 S   HC   HB21    33     1.09642   109.90613    56.31852
   26    24 S   HC   HB22    34     1.09564   109.91381   175.05347
   27    22 S   N    _N3_    24     1.38320   113.71365    39.86282
   28    27 S   H    _HN3    25     1.01580   119.60906    -3.22246
   29    24 S   S    _SG2    35     1.82121   111.55175   -64.91167
   30    27 S   CT   _CA3    26     1.45289   123.23301   177.18534
   31    30 S   HC   HA31    27     1.09548   107.50510   -64.83550
   32    30 S   HC   HA32    28     1.09556   107.99805    51.61443
   33    29 S   CM   _C5_    36     1.69882   103.17541   178.57358
   34    30 S   CO3  _C3_    29     1.52966   114.05631   173.61656
   35    34 S   O2Z  _O31    30     1.26378   116.06117    -0.60716
   36    34 S   O2Z  _O32    31     1.26424   114.41692   179.45392
   37    33 S   CM   _C4_    37     1.32557   132.19931     3.57303
   38    37 S   HC   _H13    38     1.07871   126.37451    -0.03956
   39    37 S   CM   _C6_    39     1.42565   109.38374   179.86583
   40    39 S   OS   _O10    40     1.39304   109.41167     0.01978
   41    39 S   CM   _C8_    43     1.33826   127.95573   179.79347
   42    41 S   Cl   CL12    44     1.72291   124.31524    -0.17246
   43    33 S   CO4  _C7_    41     1.47254   121.96918  -176.66059
   44    43 S   O    _O8_    42     1.22089   125.79431     0.10279
   45    41 S   CO3  _C9_    45     1.52743   119.89660   179.85196
   46    45 S   O2Z  _O7_    46     1.26449   115.05329   106.06744
   47    45 S   O2Z  _O9_    47     1.26447   115.21546   -74.32554
  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
   7   2   1   1   8   4   8   5   5   3   1   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    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    40    43    44  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    43    44    41  
   35    36  
   36  
    0  
   38    39    40    43    44    41    42    45  
   39    40    43    41  
   40    43    44    41    42    45    46    47  
   43    44    41    42    45  
   42    45    46    47    43  
   45    46    47  
   44  
    0  
   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   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   40   2.8500   0.1400  -0.165000   1.5900   1.4000   0.020110767  -0.896042159
   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   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   45   3.7500   0.1050   0.600000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
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    43   320.000  1.462
   37    38   340.000  1.080
   37    39   380.000  1.444
   39    40   440.000  1.360
   39    41   549.000  1.340
   40    43   214.000  1.327
   43    44   570.000  1.229
   41    42   300.000  1.725
   41    45   230.000  1.545
   45    46   656.000  1.250
   45    47   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    43    65.00000  124.36000
   33    37    38    35.00000  120.00000
   33    37    39    70.00000  123.01800
   33    43    40    90.00000  111.29400
   33    43    44    80.00000  123.72100
   37    39    40    80.00000  120.01400
   37    39    41    70.00000  123.01800
   39    37    38    35.00000  120.00000
   39    40    43    90.00000  114.22900
   39    41    42    75.00000  121.50000
   39    41    45    55.00000  124.75400
   40    43    44    83.00000  123.40000
   43    33    37    65.00000  118.96000
   41    39    40    80.00000  120.01400
   41    45    46    85.00000  113.83300
   41    45    47    85.00000  113.83300
   45    41    42    70.00000  115.46000
   47    45    46    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    43   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   7.00000 -1.0 2.0
   29    33    37    39   7.00000 -1.0 2.0
   29    33    43    40   1.50000 -1.0 2.0
   29    33    43    44  -0.52200  1.0 1.0
   29    33    43    44   0.82950 -1.0 2.0
   33    37   -39    40  -0.51250  1.0 1.0
   33    37   -39    40   1.23350 -1.0 2.0
   33    37    39    41   0.28850  1.0 1.0
   33    37    39    41   2.61350 -1.0 2.0
   33    37    39    41   0.78400  1.0 3.0
   37    33   -43    40  -0.56150  1.0 1.0
   37    33   -43    40   2.19150 -1.0 2.0
   37    33    43    44   1.00000 -1.0 2.0
   37    39   -40    43  -1.93650  1.0 1.0
   37    39   -40    43   2.17750 -1.0 2.0
   37    39   -40    43  -0.40250  1.0 3.0
   37    39    41    42   7.00000 -1.0 2.0
   37    39    41    45   7.00000 -1.0 2.0
   38    37    39    40   0.00000  1.0 1.0
   38    37    39    41  -0.18600  1.0 3.0
   39    40   -43    33   2.00000 -1.0 2.0
   39    40    43    44   3.00000 -1.0 2.0
   39    41    45    46  -0.04000 -1.0 2.0
   39    41    45    46  -0.29050  1.0 3.0
   39    41    45    47  -0.04000 -1.0 2.0
   39    41    45    47  -0.29050  1.0 3.0
   40    39    41    42   7.00000 -1.0 2.0
   40    39    41    45   7.00000 -1.0 2.0
   43    33    37    38   7.00000 -1.0 2.0
   43    33   -37    39   7.00000 -1.0 2.0
   41    39    40    43  -1.93650  1.0 1.0
   41    39    40    43   2.17750 -1.0 2.0
   41    39    40    43  -0.40250  1.0 3.0
   42    41    45    46   1.68800 -1.0 2.0
   42    41    45    47   1.68800 -1.0 2.0
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    43    33    37   1.10000 -1.0 2.0
   39    38    37    33   1.10000 -1.0 2.0
   37    40    39    41   1.10000 -1.0 2.0
   33    40    43    44  10.50000 -1.0 2.0
   45    42    41    39   1.10000 -1.0 2.0
   46    41    45    47  10.50000 -1.0 2.0
END
