REMARK  Name = BDB001196
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.009  -2.219  -1.104  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.818  -1.180  -1.549  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        2.172  -1.437  -1.797  0.00  0.00    +0.112 A 
ATOM      4  C   LIG    1        2.701  -2.721  -1.643  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        1.871  -3.757  -1.220  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.522  -3.508  -0.952  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -1.793  -0.750  -0.360  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -1.028  -0.096  -0.191  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -1.460  -2.012  -0.810  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -2.224  -2.959  -0.949  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1       -6.981   1.558   0.567  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -5.629   0.953   0.332  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1       -4.464   1.667   0.630  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -3.200   1.080   0.436  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1       -3.083  -0.221  -0.099  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1       -4.256  -0.930  -0.371  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -5.513  -0.355  -0.147  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1       -1.978   1.851   0.782  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -0.937   1.752   0.150  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -2.093   2.599   1.899  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -2.896   2.430   2.427  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  14  18
ENDBRANCH   7  15
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1        3.219  -0.111  -2.337  0.00  0.00    +0.084 S 
ATOM     23  O   LIG    1        2.519   0.614  -3.381  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1        4.568  -0.611  -2.519  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.280   0.925  -0.984  0.00  0.00    -0.218 N 
ATOM     26  C   LIG    1        3.953   0.653   0.192  0.00  0.00    +0.074 A 
ATOM     27  C   LIG    1        3.564   1.653   1.095  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        4.092   1.643   2.402  0.00  0.00    +0.011 A 
ATOM     29  C   LIG    1        4.989   0.637   2.778  0.00  0.00    +0.021 A 
ATOM     30  C   LIG    1        5.361  -0.346   1.868  0.00  0.00    +0.043 A 
ATOM     31 CL   LIG    1        6.464  -1.576   2.356  0.00  0.00    -0.083 Cl
ATOM     32  C   LIG    1        2.640   2.505   0.428  0.00  0.00    +0.029 A 
ATOM     33  C   LIG    1        4.857  -0.361   0.564  0.00  0.00    +0.048 A 
ATOM     34  C   LIG    1        2.470   2.022  -0.849  0.00  0.00    +0.113 A 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6