REMARK  Name = BDB002979
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.939  -1.085   0.104  0.00  0.00    -0.241 N 
ATOM      2  C   LIG    1       -1.009  -2.034   0.505  0.00  0.00    +0.121 C 
ATOM      3  S   LIG    1       -1.282  -3.629   0.917  0.00  0.00    -0.027 S 
ATOM      4  S   LIG    1        0.602  -1.336   0.532  0.00  0.00    -0.061 S 
ATOM      5  C   LIG    1        0.057   0.179  -0.051  0.00  0.00    +0.077 C 
ATOM      6  C   LIG    1        0.780   1.277  -0.311  0.00  0.00    +0.020 C 
ATOM      7  C   LIG    1       -1.421   0.158  -0.215  0.00  0.00    +0.259 C 
ATOM      8  O   LIG    1       -2.072   1.149  -0.527  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        2.213   1.451  -0.170  0.00  0.00    +0.005 C 
ATOM     10  C   LIG    1        3.131   0.689  -0.784  0.00  0.00    +0.046 C 
BRANCH  10  11
ATOM     11  C   LIG    1        4.531   0.904  -0.652  0.00  0.00    +0.128 A 
ATOM     12  O   LIG    1        5.442   0.132  -1.344  0.00  0.00    -0.464 OA
ATOM     13  C   LIG    1        6.691   0.549  -1.032  0.00  0.00    +0.195 A 
ATOM     14  C   LIG    1        6.639   1.589  -0.142  0.00  0.00    +0.042 A 
ATOM     15  C   LIG    1        5.263   1.817   0.102  0.00  0.00    +0.049 A 
ENDBRANCH  10  11
ENDBRANCH   6   9
BRANCH   1  16
ATOM     16  C   LIG    1       -3.365  -1.423  -0.131  0.00  0.00    +0.201 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -3.449  -2.043  -1.526  0.00  0.00    +0.326 C 
ATOM     18  O   LIG    1       -2.773  -1.673  -2.476  0.00  0.00    -0.249 OA
BRANCH  17  19
ATOM     19  O   LIG    1       -4.367  -3.029  -1.642  0.00  0.00    -0.479 OA
ATOM     20  H   LIG    1       -4.822  -3.303  -0.821  0.00  0.00    +0.295 HD
ENDBRANCH  17  19
ENDBRANCH  16  17
BRANCH  16  21
ATOM     21  C   LIG    1       -4.396  -0.298  -0.087  0.00  0.00    +0.154 C 
BRANCH  21  23
ATOM     22  O   LIG    1       -4.969  -0.252   2.230  0.00  0.00    -0.251 OA
ATOM     23  C   LIG    1       -4.444   0.308   1.280  0.00  0.00    +0.307 C 
BRANCH  23  24
ATOM     24  O   LIG    1       -3.819   1.497   1.383  0.00  0.00    -0.481 OA
ATOM     25  H   LIG    1       -3.345   1.771   0.559  0.00  0.00    +0.295 HD
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH  16  21
ENDBRANCH   1  16
TORSDOF 8