REMARK  Name = BDB004050
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.330  -0.939  -0.486  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1        1.656  -0.793  -0.336  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1        2.463  -1.802  -0.710  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1        1.951  -2.977  -1.221  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1        0.587  -3.048  -1.331  0.00  0.00    +0.118 A 
ATOM      6  N   LIG    1       -0.235  -2.050  -0.976  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -0.424   0.160  -0.083  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1        0.210   0.887   0.216  0.00  0.00    +0.155 HD
BRANCH   7  12
ATOM      9  C   LIG    1       -4.504   1.210  -0.087  0.00  0.00    +0.088 A 
ATOM     10  C   LIG    1       -4.121  -0.011  -0.638  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1       -2.769  -0.372  -0.645  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1       -1.785   0.477  -0.125  0.00  0.00    +0.034 A 
ATOM     13  C   LIG    1       -2.201   1.708   0.415  0.00  0.00    +0.025 A 
ATOM     14  C   LIG    1       -3.548   2.081   0.431  0.00  0.00    +0.029 A 
BRANCH   9  16
ATOM     15  C   LIG    1       -6.832   0.915   1.406  0.00  0.00    +0.200 C 
ATOM     16  S   LIG    1       -6.219   1.669  -0.078  0.00  0.00    -0.006 S 
ATOM     17  O   LIG    1       -6.289   3.108   0.090  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1       -6.852   1.021  -1.210  0.00  0.00    -0.170 OA
ENDBRANCH   9  16
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  19
ATOM     19  N   LIG    1        3.867  -1.703  -0.571  0.00  0.00    -0.298 N 
ATOM     20  H   LIG    1        4.326  -1.982  -1.436  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1        4.616  -0.687   0.076  0.00  0.00    +0.051 A 
ATOM     22  C   LIG    1        5.917  -0.372  -0.367  0.00  0.00    +0.062 A 
ATOM     23 CL   LIG    1        6.589  -1.163  -1.754  0.00  0.00    -0.082 Cl
ATOM     24  C   LIG    1        6.695   0.589   0.286  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        6.191   1.242   1.409  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        4.919   0.926   1.880  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        4.144  -0.036   1.224  0.00  0.00    +0.025 A 
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 5