REMARK  Name = BDB054964
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.002   1.763  -1.103  0.00  0.00    +0.065 C 
ATOM      2  C   LIG    1        0.171   1.290   0.350  0.00  0.00    +0.181 C 
ATOM      3  C   LIG    1        0.799   2.447   1.153  0.00  0.00    +0.065 C 
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1        1.156   0.098   0.506  0.00  0.00    +0.275 C 
ATOM      5  N   LIG    1        2.304   0.127  -0.309  0.00  0.00    -0.187 N 
ATOM      6  H   LIG    1        2.519   0.908  -0.921  0.00  0.00    +0.176 HD
ATOM      7  O   LIG    1        0.991  -0.802   1.319  0.00  0.00    -0.270 OA
BRANCH   5   8
ATOM      8  S   LIG    1        3.212  -1.214  -0.668  0.00  0.00    +0.042 S 
ATOM      9  O   LIG    1        2.316  -2.273  -1.072  0.00  0.00    -0.155 OA
ATOM     10  O   LIG    1        4.234  -0.727  -1.570  0.00  0.00    -0.155 OA
ATOM     11  C   LIG    1        3.993  -1.622   0.882  0.00  0.00    +0.218 C 
ENDBRANCH   5   8
ENDBRANCH   2   4
BRANCH   2  12
ATOM     12  O   LIG    1       -1.111   1.105   0.963  0.00  0.00    -0.477 OA
BRANCH  12  13
ATOM     13  C   LIG    1       -2.006   0.174   0.525  0.00  0.00    +0.122 A 
ATOM     14  C   LIG    1       -1.758  -0.892  -0.339  0.00  0.00    +0.047 A 
ATOM     15  C   LIG    1       -2.792  -1.770  -0.690  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1       -4.072  -1.586  -0.173  0.00  0.00    +0.041 A 
ATOM     17 CL   LIG    1       -5.337  -2.666  -0.609  0.00  0.00    -0.084 Cl
ATOM     18  C   LIG    1       -4.329  -0.532   0.698  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1       -3.295   0.340   1.046  0.00  0.00    +0.047 A 
ENDBRANCH  12  13
ENDBRANCH   2  12
TORSDOF 4