REMARK  Name = BDB059840
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.976  -0.129  -0.486  0.00  0.00    +0.199 A 
ATOM      2  N   LIG    1       -0.385   1.003  -1.025  0.00  0.00    -0.322 N 
ATOM      3  C   LIG    1        0.693   1.313  -0.240  0.00  0.00    +0.133 A 
ATOM      4  C   LIG    1        0.741   0.357   0.738  0.00  0.00    +0.157 A 
ATOM      5  N   LIG    1       -0.283  -0.530   0.572  0.00  0.00    -0.207 NA
ENDROOT
BRANCH   1   7
ATOM      6  O   LIG    1       -2.795  -0.441  -1.980  0.00  0.00    -0.267 OA
ATOM      7  C   LIG    1       -2.178  -0.806  -0.977  0.00  0.00    +0.282 C 
ATOM      8  N   LIG    1       -2.617  -1.908  -0.274  0.00  0.00    -0.294 N 
ATOM      9  C   LIG    1       -2.377  -2.347   1.100  0.00  0.00    +0.119 C 
ATOM     10  C   LIG    1       -3.591  -3.203   0.925  0.00  0.00    +0.027 C 
ATOM     11  C   LIG    1       -4.637  -3.260   1.996  0.00  0.00    +0.092 C 
ATOM     12  N   LIG    1       -4.748  -4.721   1.752  0.00  0.00    -0.315 NA
ATOM     13  H   LIG    1       -5.550  -4.976   1.174  0.00  0.00    +0.122 HD
ATOM     14  C   LIG    1       -3.466  -4.697   1.003  0.00  0.00    +0.092 C 
ATOM     15  C   LIG    1       -3.917  -2.570  -0.394  0.00  0.00    +0.119 C 
ENDBRANCH   1   7
BRANCH   2  16
ATOM     16  C   LIG    1       -0.836   1.735  -2.192  0.00  0.00    +0.089 C 
ATOM     17  C   LIG    1        0.202   2.607  -2.911  0.00  0.00    +0.025 C 
ATOM     18  C   LIG    1       -0.661   3.454  -3.832  0.00  0.00    +0.002 C 
ATOM     19  C   LIG    1       -1.903   3.776  -3.005  0.00  0.00    +0.002 C 
ATOM     20  C   LIG    1       -1.959   2.732  -1.888  0.00  0.00    +0.025 C 
ENDBRANCH   2  16
BRANCH   4  21
ATOM     21  N   LIG    1        1.618   0.162   1.787  0.00  0.00    -0.198 N 
ATOM     22  H   LIG    1        1.275  -0.502   2.477  0.00  0.00    +0.175 HD
BRANCH  21  23
ATOM     23  S   LIG    1        2.598   1.339   2.456  0.00  0.00    +0.077 S 
ATOM     24  O   LIG    1        2.413   2.637   1.848  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        2.445   1.181   3.891  0.00  0.00    -0.150 OA
BRANCH  23  26
ATOM     26  C   LIG    1        4.229   0.761   2.051  0.00  0.00    +0.152 A 
ATOM     27  C   LIG    1        4.699   0.767   0.738  0.00  0.00    +0.162 A 
ATOM     28  C   LIG    1        6.000   0.318   0.472  0.00  0.00    +0.085 A 
ATOM     29 CL   LIG    1        6.604   0.312  -1.146  0.00  0.00    -0.080 Cl
ATOM     30  C   LIG    1        6.828  -0.130   1.500  0.00  0.00    +0.039 A 
ATOM     31  C   LIG    1        6.349  -0.128   2.808  0.00  0.00    +0.021 A 
ATOM     32 BR   LIG    1        7.463  -0.730   4.211  0.00  0.00    -0.050 Br
ATOM     33  C   LIG    1        5.059   0.316   3.092  0.00  0.00    +0.048 A 
BRANCH  27  34
ATOM     34  O   LIG    1        3.909   1.198  -0.289  0.00  0.00    -0.503 OA
ATOM     35  H   LIG    1        4.425   1.147  -1.116  0.00  0.00    +0.292 HD
ENDBRANCH  27  34
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH   4  21
TORSDOF 6