REMARK  Name = BDB023171
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.229   0.943  -0.723  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        2.020   0.229  -1.415  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.125   1.591  -0.135  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.181   2.708   0.352  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.081   0.781  -0.167  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.258   1.375   0.214  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.246   0.448   0.111  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -1.726  -0.756  -0.332  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -2.611  -1.829  -0.487  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -3.970  -1.659  -0.203  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -4.474  -0.424   0.233  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -2.168  -3.022  -0.905  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -3.593   0.658   0.407  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -0.333  -0.540  -0.506  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -5.848  -0.277   0.528  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -6.609   0.942   0.534  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -7.861   0.059   0.537  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -6.941  -1.037  -0.011  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1        3.672   1.682  -1.098  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1        3.926   1.240  -2.457  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        3.698   3.086  -0.777  0.00  0.00    -0.150 OA
BRANCH  19  25
ATOM     22  C   LIG    1        7.844  -1.446  -0.463  0.00  0.00    +0.045 C 
ATOM     23  C   LIG    1        6.756  -0.611   0.134  0.00  0.00    -0.030 A 
ATOM     24  C   LIG    1        5.821   0.049  -0.667  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1        4.838   0.856  -0.077  0.00  0.00    +0.145 A 
ATOM     26  C   LIG    1        4.843   0.993   1.295  0.00  0.00    +0.156 A 
ATOM     27 CL   LIG    1        3.728   1.915   2.215  0.00  0.00    -0.060 Cl
ATOM     28  N   LIG    1        5.739   0.364   2.096  0.00  0.00    -0.241 NA
ATOM     29  C   LIG    1        6.675  -0.409   1.505  0.00  0.00    +0.116 A 
ENDBRANCH  19  25
ENDBRANCH   1  19
TORSDOF 4