REMARK  Name = BDB059036
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.835  -0.659   1.909  0.00  0.00    +0.141 A 
ATOM      2  C   LIG    1        2.815  -0.406   0.968  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        1.763  -1.320   0.822  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1        1.687  -2.473   1.617  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        2.731  -2.719   2.522  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1        3.791  -1.821   2.677  0.00  0.00    +0.049 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1        2.947   0.788   0.219  0.00  0.00    -0.278 N 
ATOM      8  H   LIG    1        3.764   1.323   0.486  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        2.100   1.324  -0.733  0.00  0.00    +0.255 C 
ATOM     10  O   LIG    1        1.043   0.808  -1.082  0.00  0.00    -0.269 OA
BRANCH   9  11
ATOM     11  C   LIG    1        2.567   2.595  -1.291  0.00  0.00    +0.075 A 
ATOM     12  S   LIG    1        1.444   3.583  -2.149  0.00  0.00    -0.077 S 
ATOM     13  C   LIG    1        2.615   4.764  -2.450  0.00  0.00    +0.056 A 
ATOM     14 BR   LIG    1        2.253   6.373  -3.416  0.00  0.00    -0.043 Br
ATOM     15  C   LIG    1        3.846   4.452  -1.938  0.00  0.00    +0.024 A 
ATOM     16  C   LIG    1        3.821   3.189  -1.268  0.00  0.00    +0.022 A 
ENDBRANCH   9  11
ENDBRANCH   2   7
BRANCH   1  18
ATOM     17  C   LIG    1        5.846   0.096   2.950  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        4.825   0.295   1.979  0.00  0.00    -0.493 OA
ENDBRANCH   1  18
BRANCH   4  19
ATOM     19  N   LIG    1        0.672  -3.446   1.491  0.00  0.00    -0.297 N 
ATOM     20  H   LIG    1        0.704  -4.145   2.227  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1       -0.664  -3.317   1.024  0.00  0.00    +0.164 A 
ATOM     22  C   LIG    1       -1.432  -4.463   0.938  0.00  0.00    +0.181 A 
ATOM     23  F   LIG    1       -0.964  -5.660   1.321  0.00  0.00    -0.200 F 
ATOM     24  C   LIG    1       -2.708  -4.320   0.466  0.00  0.00    +0.156 A 
ATOM     25  N   LIG    1       -3.223  -3.137   0.085  0.00  0.00    -0.220 NA
ATOM     26  C   LIG    1       -2.425  -2.056   0.173  0.00  0.00    +0.220 A 
ATOM     27  N   LIG    1       -1.165  -2.128   0.641  0.00  0.00    -0.196 NA
BRANCH  26  28
ATOM     28  N   LIG    1       -2.936  -0.818  -0.210  0.00  0.00    -0.297 N 
ATOM     29  C   LIG    1       -1.927   0.210  -0.505  0.00  0.00    +0.126 C 
ATOM     30  C   LIG    1       -2.583   1.621  -0.626  0.00  0.00    +0.068 C 
ATOM     31  C   LIG    1       -2.380   2.423   0.663  0.00  0.00    +0.025 C 
ATOM     32  N   LIG    1       -4.036   1.621  -0.947  0.00  0.00    -0.308 NA
ATOM     33  H   LIG    1       -4.529   1.439  -0.070  0.00  0.00    +0.123 HD
ATOM     34  C   LIG    1       -4.332   0.479  -1.837  0.00  0.00    +0.068 C 
ATOM     35  C   LIG    1       -5.782   0.575  -2.305  0.00  0.00    +0.025 C 
ATOM     36  C   LIG    1       -4.069  -0.890  -1.145  0.00  0.00    +0.126 C 
ENDBRANCH  26  28
ENDBRANCH  19  21
ENDBRANCH   4  19
TORSDOF 6