REMARK  Name = BDB054020
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.880   1.871  -1.274  0.00  0.00    +0.234 A 
ATOM      2  N   LIG    1       -3.533   0.865  -2.071  0.00  0.00    -0.133 NA
ATOM      3  N   LIG    1       -2.201   0.747  -1.891  0.00  0.00    -0.260 N 
ATOM      4  C   LIG    1       -1.703   1.638  -0.965  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -2.789   2.392  -0.560  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  O   LIG    1       -5.193   2.179  -1.289  0.00  0.00    -0.473 OA
BRANCH   6   8
ATOM      7  C   LIG    1       -6.812   3.911  -1.195  0.00  0.00    +0.051 C 
ATOM      8  C   LIG    1       -5.567   3.328  -0.529  0.00  0.00    +0.169 C 
ATOM      9  C   LIG    1       -5.886   2.922   0.908  0.00  0.00    +0.051 C 
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   3  10
ATOM     10  C   LIG    1       -1.479  -0.260  -2.671  0.00  0.00    +0.180 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -1.148  -1.490  -1.853  0.00  0.00    -0.008 A 
ATOM     12  C   LIG    1        0.152  -2.012  -1.750  0.00  0.00    +0.047 A 
ATOM     13 CL   LIG    1        1.506  -1.281  -2.534  0.00  0.00    -0.083 Cl
ATOM     14  C   LIG    1        0.407  -3.159  -0.990  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1       -0.636  -3.800  -0.330  0.00  0.00    +0.042 A 
ATOM     16 CL   LIG    1       -0.313  -5.198   0.618  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -1.935  -3.317  -0.432  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -2.190  -2.175  -1.195  0.00  0.00    +0.008 A 
ENDBRANCH  10  11
ENDBRANCH   3  10
BRANCH   4  19
ATOM     19  C   LIG    1       -0.275   1.713  -0.534  0.00  0.00    +0.064 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -0.053   0.960   0.775  0.00  0.00    +0.103 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.412   0.894   1.139  0.00  0.00    +0.232 C 
ATOM     22  N   LIG    1        1.675   0.099   2.262  0.00  0.00    -0.190 N 
ATOM     23  H   LIG    1        0.920  -0.371   2.756  0.00  0.00    +0.176 HD
ATOM     24  O   LIG    1        2.290   1.448   0.497  0.00  0.00    -0.274 OA
BRANCH  22  25
ATOM     25  S   LIG    1        3.110   0.003   3.080  0.00  0.00    +0.048 S 
ATOM     26  O   LIG    1        2.796  -0.841   4.217  0.00  0.00    -0.155 OA
ATOM     27  O   LIG    1        3.615   1.339   3.295  0.00  0.00    -0.155 OA
BRANCH  25  28
ATOM     28  C   LIG    1        4.224  -0.940   2.011  0.00  0.00    +0.151 C 
ATOM     29  C   LIG    1        3.497  -2.011   1.199  0.00  0.00    +0.028 C 
ATOM     30  C   LIG    1        4.478  -2.924   0.460  0.00  0.00    +0.002 C 
ATOM     31  C   LIG    1        5.757  -2.214   0.012  0.00  0.00    +0.000 C 
ATOM     32  C   LIG    1        5.548  -0.716  -0.169  0.00  0.00    +0.002 C 
ATOM     33  C   LIG    1        5.114  -0.045   1.137  0.00  0.00    +0.028 C 
ENDBRANCH  25  28
ENDBRANCH  22  25
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 9