REMARK  Name = BDB023241
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.457   1.733   2.643  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.920   2.446   2.162  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.186   0.383   2.375  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -2.002  -0.504   2.584  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.129   0.168   1.801  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.448  -1.104   1.392  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.704  -1.072   0.875  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.217   0.213   0.944  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.509   0.424   0.451  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.234  -0.644  -0.089  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        3.688  -1.935  -0.155  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.062   1.645   0.489  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        2.395  -2.164   0.348  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.206   1.005   1.547  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        4.441  -3.003  -0.691  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        3.939  -4.225  -1.256  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        5.341  -4.433  -1.837  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        5.513  -2.923  -1.644  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.994   2.298   2.936  0.00  0.00    +0.077 S 
ATOM     20  O   LIG    1       -3.454   1.714   4.179  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.934   3.738   2.790  0.00  0.00    -0.150 OA
BRANCH  19  31
ATOM     22  C   LIG    1       -0.519   2.904  -1.552  0.00  0.00    +0.065 C 
ATOM     23  C   LIG    1       -1.876   2.326  -1.282  0.00  0.00    +0.039 A 
ATOM     24  N   LIG    1       -2.284   2.273   0.009  0.00  0.00    -0.250 NA
ATOM     25  C   LIG    1       -3.507   1.763   0.309  0.00  0.00    +0.098 A 
ATOM     26  C   LIG    1       -4.350   1.267  -0.709  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -5.609   0.718  -0.404  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1       -6.053   0.644   0.913  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -5.242   1.126   1.930  0.00  0.00    +0.031 A 
ATOM     30  C   LIG    1       -3.904   1.328  -2.034  0.00  0.00    +0.012 A 
ATOM     31  C   LIG    1       -3.991   1.680   1.616  0.00  0.00    +0.134 A 
ATOM     32  C   LIG    1       -2.657   1.863  -2.327  0.00  0.00    +0.023 A 
ENDBRANCH  19  31
ENDBRANCH   1  19
TORSDOF 4