REMARK  Name = BDB023215
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.776   0.880   1.864  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.411   0.327   2.630  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.986   1.294   0.786  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.458   1.917  -0.155  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.401   0.886   0.890  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.224   1.171  -0.172  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.466   0.708   0.127  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.467   0.119   1.380  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.675  -0.410   1.848  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.824  -0.336   1.054  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.794   0.257  -0.217  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.741  -0.988   3.056  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.589   0.803  -0.695  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.138   0.237   1.868  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.968   0.334  -0.998  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.115  -0.529  -0.936  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.531   0.069  -2.284  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.057   0.463  -2.425  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.363   1.319   2.070  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -3.782   0.678   3.299  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.459   2.759   1.958  0.00  0.00    -0.150 OA
BRANCH  19  28
ATOM     22  C   LIG    1       -6.635  -0.926  -2.445  0.00  0.00    +0.067 C 
ATOM     23  C   LIG    1       -5.766  -0.476  -1.306  0.00  0.00    +0.059 A 
ATOM     24  C   LIG    1       -5.387  -1.329  -0.270  0.00  0.00    +0.067 A 
ATOM     25 CL   LIG    1       -5.952  -2.969  -0.261  0.00  0.00    -0.081 Cl
ATOM     26  C   LIG    1       -4.562  -0.835   0.760  0.00  0.00    -0.000 A 
ATOM     27  C   LIG    1       -4.122  -1.748   1.877  0.00  0.00    +0.047 C 
ATOM     28  C   LIG    1       -4.209   0.540   0.716  0.00  0.00    +0.152 A 
ATOM     29  C   LIG    1       -4.619   1.329  -0.363  0.00  0.00    +0.144 A 
ATOM     30  N   LIG    1       -5.368   0.817  -1.359  0.00  0.00    -0.234 NA
BRANCH  29  31
ATOM     31  N   LIG    1       -4.201   2.639  -0.595  0.00  0.00    -0.342 N 
ATOM     32  H   LIG    1       -3.198   2.638  -0.804  0.00  0.00    +0.144 HD
ATOM     33  H   LIG    1       -4.294   3.212   0.247  0.00  0.00    +0.144 HD
ENDBRANCH  29  31
ENDBRANCH  19  28
ENDBRANCH   1  19
TORSDOF 5