REMARK  Name = BDB039699
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.017   0.030   1.322  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.949   1.029   1.625  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.789   1.999   1.379  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.307  -1.157   1.362  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -3.576   0.659  -0.689  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.482  -0.190  -0.431  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.317   0.357   0.112  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.151   1.696   0.414  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.163   1.818   0.939  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.725   0.550   0.926  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.218   2.564   0.159  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.190  -0.338   0.421  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.402   2.028  -0.388  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1       -4.767   0.179  -1.242  0.00  0.00    -0.333 N 
ATOM     15  C   LIG    1       -5.942   1.048  -1.312  0.00  0.00    +0.129 C 
BRANCH  14  17
ATOM     16  C   LIG    1       -5.471  -1.901  -0.106  0.00  0.00    +0.024 C 
ATOM     17  C   LIG    1       -5.023  -1.258  -1.410  0.00  0.00    +0.101 C 
ENDBRANCH  14  17
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  18
ATOM     18  S   LIG    1        4.510   0.730   2.093  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1        4.462   0.001   3.342  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        5.207   1.996   2.017  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        5.186  -0.321   0.839  0.00  0.00    +0.127 A 
ATOM     22  C   LIG    1        5.220   0.065  -0.504  0.00  0.00    +0.069 A 
ATOM     23 CL   LIG    1        4.584   1.560  -1.092  0.00  0.00    -0.081 Cl
ATOM     24  C   LIG    1        5.779  -0.797  -1.455  0.00  0.00    +0.042 A 
ATOM     25  C   LIG    1        6.296  -2.032  -1.063  0.00  0.00    +0.042 A 
ATOM     26 CL   LIG    1        6.979  -3.083  -2.241  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        6.261  -2.420   0.273  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1        5.707  -1.566   1.227  0.00  0.00    +0.032 A 
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 5