REMARK  Name = BDB059602
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.851  -2.238  -1.537  0.00  0.00    -0.213 N 
ATOM      2  H   LIG    1       -0.980  -3.056  -2.137  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.407  -1.575  -1.688  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1        1.363  -2.213  -2.491  0.00  0.00    +0.139 A 
ATOM      5  C   LIG    1        2.645  -1.694  -2.633  0.00  0.00    +0.048 A 
ATOM      6  C   LIG    1        2.990  -0.532  -1.940  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        2.066   0.115  -1.101  0.00  0.00    -0.016 A 
ATOM      8  C   LIG    1        0.773  -0.428  -0.982  0.00  0.00    +0.036 A 
BRANCH   7   9
ATOM      9  C   LIG    1        2.444   1.325  -0.353  0.00  0.00    -0.018 A 
ATOM     10  C   LIG    1        2.306   1.382   1.045  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1        2.666   2.529   1.757  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        3.168   3.639   1.083  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1        3.312   3.604  -0.302  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1        2.953   2.455  -1.013  0.00  0.00    +0.008 A 
ENDBRANCH   7   9
BRANCH   4  15
ATOM     15  O   LIG    1        1.001  -3.368  -3.139  0.00  0.00    -0.505 OA
ATOM     16  H   LIG    1        1.750  -3.663  -3.683  0.00  0.00    +0.292 HD
ENDBRANCH   4  15
ENDBRANCH   1   3
BRANCH   1  17
ATOM     17  S   LIG    1       -2.284  -1.436  -1.197  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1       -3.339  -2.380  -1.505  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.216  -0.132  -1.821  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.039  -0.250   1.182  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -2.275  -1.258   0.574  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -1.474  -2.116   1.343  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -1.419  -1.950   2.723  0.00  0.00    +0.020 A 
ATOM     24 BR   LIG    1       -0.326  -3.086   3.764  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1       -2.161  -0.948   3.341  0.00  0.00    +0.019 A 
ATOM     26  C   LIG    1       -2.974  -0.107   2.573  0.00  0.00    +0.049 A 
BRANCH  20  28
ATOM     27  C   LIG    1       -4.429   1.678   0.930  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -3.842   0.507   0.378  0.00  0.00    -0.493 OA
ENDBRANCH  20  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6