REMARK  Name = BDB019805
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.706  -0.017   1.482  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1       -1.375   0.492   0.585  0.00  0.00    +0.259 C 
ATOM      3  N   LIG    1       -0.983   1.660  -0.051  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1       -1.255   1.784  -1.026  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -2.623  -0.150   0.095  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1       -2.809  -1.516   0.348  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1       -3.967  -2.153  -0.097  0.00  0.00    +0.014 A 
ATOM      8  I   LIG    1       -4.236  -4.181   0.269  0.00  0.00    -0.044 I 
ATOM      9  C   LIG    1       -4.946  -1.438  -0.787  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1       -4.770  -0.075  -1.027  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -3.614   0.572  -0.586  0.00  0.00    +0.013 A 
ENDBRANCH   2   5
BRANCH   3  12
ATOM     12  N   LIG    1        0.470   2.090   0.243  0.00  0.00    -0.108 NA
ATOM     13  H   LIG    1        0.777   1.714   1.152  0.00  0.00    +0.172 HD
BRANCH  12  14
ATOM     14  S   LIG    1        1.585   1.673  -0.999  0.00  0.00    +0.074 S 
ATOM     15  O   LIG    1        0.889   0.816  -1.939  0.00  0.00    -0.152 OA
ATOM     16  O   LIG    1        2.228   2.894  -1.434  0.00  0.00    -0.152 OA
BRANCH  14  17
ATOM     17  C   LIG    1        2.766   0.695  -0.111  0.00  0.00    +0.107 A 
ATOM     18  C   LIG    1        3.996   1.250   0.254  0.00  0.00    +0.028 A 
ATOM     19  C   LIG    1        4.921   0.469   0.946  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        4.618  -0.856   1.264  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        3.392  -1.408   0.888  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        2.462  -0.635   0.194  0.00  0.00    +0.028 A 
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   3  12
TORSDOF 4