REMARK  Name = BDB039832
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.923   0.131  -1.080  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.201  -1.087  -0.450  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.437  -1.615  -0.033  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.789   0.824  -1.592  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -3.949   0.409   0.016  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.742  -0.307   0.157  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.575   0.227  -0.395  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.518   1.422  -1.092  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.162   1.587  -1.474  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.527   0.489  -0.993  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.705   2.143  -1.259  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.340  -0.344  -0.330  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.892   1.620  -0.708  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.279   0.843   0.706  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.158  -0.080   0.531  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.143  -1.233   1.430  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.577  -1.973  -0.716  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        3.366  -3.207   0.010  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        3.822  -1.959  -2.139  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.866  -1.126   0.110  0.00  0.00    +0.146 A 
ATOM     21  C   LIG    1        6.184  -1.462  -0.147  0.00  0.00    +0.156 A 
ATOM     22 CL   LIG    1        6.703  -2.731  -1.183  0.00  0.00    -0.060 Cl
ATOM     23  N   LIG    1        7.235  -0.844   0.451  0.00  0.00    -0.240 NA
ATOM     24  C   LIG    1        6.956   0.142   1.333  0.00  0.00    +0.127 A 
ATOM     25  C   LIG    1        5.667   0.530   1.659  0.00  0.00    +0.038 A 
ATOM     26 BR   LIG    1        5.359   1.901   2.914  0.00  0.00    -0.049 Br
ATOM     27  C   LIG    1        4.601  -0.117   1.044  0.00  0.00    +0.048 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4