* LIGAND DATABASE FILE (OPLS2005)
*
001      44    44     76    108     217
    1     0 S   NP   _N1_     1    28.13187    94.60625   -22.84115
    2     1 S   H    _HN1     2     1.02957    90.03237    -7.07049
    3     1 S   H    _H1_     3     1.02835    23.49954   130.19687
    4     1 S   H    _H2_     4     1.02777    99.16772  -115.65380
    5     1 S   CT   _CA1     5     1.50134   133.31413   111.57907
    6     5 S   HC   _HA1     6     1.09575   105.21173    67.03006
    7     5 S   CO3  _C1_     7     1.53782   112.32303   -53.15443
    8     7 S   O2Z  _O11     8     1.26366   114.99748   -44.65961
    9     7 S   O2Z  _O12     9     1.26231   114.92881   134.37956
   10     5 S   CT   _CB1    10     1.53090   107.41278  -175.07833
   11    10 S   HC   HB11    11     1.09829   109.32604   -50.45550
   12    10 S   HC   HB12    12     1.09815   110.43619    66.09472
   13    10 S   CT   _CG1    13     1.53025   112.67844  -171.51279
   14    13 S   HC   HG11    14     1.09593   110.50714   -64.54009
   15    13 S   HC   HG12    15     1.09657   109.90707    54.66607
   16    13 S   C    _CD1    16     1.51847   112.27255   175.03406
   17    16 S   O    _OE1    17     1.22763   123.25618     1.24616
   18    16 S   N    _N2_    18     1.38505   111.74078  -178.73979
   19    18 S   H    _HN2    19     1.01571   119.20315     3.81362
   20    18 S   CT1  _CA2    20     1.45902   122.94117   178.15379
   21    20 S   HC   _HA2    21     1.09730   108.82643    25.69983
   22    20 S   C    _C2_    22     1.52940   106.85899   -91.30592
   23    22 S   O    _O2_    23     1.23008   123.03767   -28.12549
   24    20 S   CT   _CB2    32     1.53151   112.16448   148.82226
   25    24 S   HC   HB21    33     1.09552   109.94057    54.60309
   26    24 S   HC   HB22    34     1.09492   110.10017   173.45641
   27    22 S   N    _N3_    24     1.38526   112.66644   154.14390
   28    27 S   H    _HN3    25     1.01657   120.31271    -0.78135
   29    24 S   S    _SG2    35     1.82803   110.85418   -66.20156
   30    27 S   CT   _CA3    26     1.45343   122.35635   178.70653
   31    30 S   HC   HA31    27     1.09572   107.43047   -63.16778
   32    30 S   HC   HA32    28     1.09570   107.95081    53.09791
   33    29 S   CT   _C5_    36     1.86133    99.42810   175.49385
   34    33 S   Cl   Cl1_    37     1.81272   105.95024  -174.81685
   35    30 S   CO3  _C3_    29     1.52862   114.50934   175.03651
   36    35 S   O2Z  _O31    30     1.26311   116.15722    -4.93368
   37    35 S   O2Z  _O32    31     1.26467   114.37347   175.24573
   38    33 S   NI   _N5_    38     1.46114   113.70206   -57.61307
   39    38 S   CD   _C6_    39     1.28728   117.54824   142.06027
   40    39 S   OM   _O33    40     1.24377   129.18665   179.14682
   41    39 S   NI   _N6_    41     1.37325   122.38149    -0.85775
   42    41 S   CD   _C4_    42     1.29804   120.70455    -8.79319
   43    42 S   OM   _O34    43     1.24358   128.85265  -178.11114
   44    33 S   NM   _N4_    44     1.45464   107.42624    72.64810
  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   6   5   4   3
   8   4   2   1   1   5   5   2   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    44    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44  
   38    39    42    44  
   36    37  
   37  
    0  
   39    40    41    42    44  
   40    41    42    43    44  
   41    42  
   42    43    44  
   43    44  
   44  
    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   3.5000   0.0660   0.452500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.4000   0.3000  -0.200000   2.1950   1.9500   0.001000000   0.320982824
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.2800   0.1700  -0.712200   1.8540   1.6400   0.005000000   0.000000000
   39   3.7500   0.1050   0.864400   2.0020   1.7750   0.023028004  -0.852763146
   40   3.1500   0.2500  -0.685000   1.7825   1.5750   0.001000000  -0.126889456
   41   3.2800   0.1700  -1.379400   1.8540   1.6400   0.005000000   0.000000000
   42   3.7500   0.1050   0.597200   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.685000   1.7825   1.5750   0.001000000  -0.126889456
   44   3.4200   0.1700  -1.245000   1.9310   1.7100   0.005000000   0.000000000
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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   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   245.000  1.781
   33    38   315.000  1.435
   33    44   320.000  1.444
   38    39   500.000  1.261
   39    40   795.000  1.237
   39    41   607.899  1.431
   41    42   500.000  1.261
   42    43   795.000  1.237
   42    44   460.000  1.359
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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    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    85.00000  110.65400
   29    33    38    75.00000  111.34000
   29    33    44    85.00000  109.00000
   33    38    39    70.00000  113.48600
   33    44    42    70.00000  118.22000
   38    33    34    85.00000  105.00000
   38    39    40    75.00000  134.47000
   38    39    41    75.00000  127.75400
   39    41    42    75.00000  115.59000
   41    39    40    75.00000  134.47000
   41    42    43    75.00000  134.47000
   41    42    44    75.00000  125.60000
   44    33    34    85.00000  105.00000
   44    33    38    85.00000  109.00000
   44    42    43    90.00000  117.00000
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   0.01700  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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    44   0.01700  1.0 1.0
   24    29    33    44  -0.23550 -1.0 2.0
   24    29    33    44   0.21350  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    38    39  -0.12500  1.0 1.0
   29    33    38    39  -0.12500 -1.0 2.0
   29    33    38    39   0.25000  1.0 3.0
   29    33    44    42   0.00000  1.0 1.0
   33    38    39    40   6.00000 -1.0 2.0
   33    38    39    41   6.00000 -1.0 2.0
   34    33    38    39  -0.12500  1.0 1.0
   34    33    38    39  -0.12500 -1.0 2.0
   34    33    38    39   0.25000  1.0 3.0
   34    33    44    42   0.00000  1.0 1.0
   38    33    44    42   0.00000  1.0 1.0
   38    39   -41    42   0.00050  1.0 1.0
   38    39   -41    42   2.00000 -1.0 2.0
   39    41    42    43   6.00000 -1.0 2.0
   39    41    42    44   6.00000 -1.0 2.0
   40    39    41    42   0.00050  1.0 1.0
   40    39    41    42   2.00000 -1.0 2.0
   41    42   -44    33   0.00000  1.0 1.0
   43    42    44    33   0.00000  1.0 1.0
   44    33   -38    39  -0.12500  1.0 1.0
   44    33   -38    39  -0.12500 -1.0 2.0
   44    33   -38    39   0.25000  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
   36    30    35    37  10.50000 -1.0 2.0
   41    40    39    38  10.50000 -1.0 2.0
   44    43    42    41  10.50000 -1.0 2.0
END
