REMARK  Name = BDB003579
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.071   1.372   0.349  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -0.419   0.218   1.057  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -1.771  -0.060   1.305  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -2.780   0.813   0.864  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1       -2.411   1.989   0.196  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -1.068   2.268  -0.060  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -4.196   0.512   1.127  0.00  0.00    -0.012 A 
ATOM      8  C   LIG    1       -4.967  -0.431   0.396  0.00  0.00    -0.009 A 
ATOM      9  C   LIG    1       -6.300  -0.655   0.825  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1       -6.867   0.041   1.894  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -6.117   0.981   2.580  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -4.796   1.208   2.202  0.00  0.00    +0.009 A 
BRANCH   8  13
ATOM     13  C   LIG    1       -4.447  -1.255  -0.798  0.00  0.00    +0.086 C 
ATOM     14  C   LIG    1       -5.457  -1.310  -1.960  0.00  0.00    +0.046 C 
ATOM     15  C   LIG    1       -4.108  -2.678  -0.333  0.00  0.00    +0.046 C 
BRANCH  13  16
ATOM     16  O   LIG    1       -3.263  -0.692  -1.367  0.00  0.00    -0.384 OA
ATOM     17  H   LIG    1       -2.941  -1.295  -2.057  0.00  0.00    +0.211 HD
ENDBRANCH  13  16
ENDBRANCH   8  13
ENDBRANCH   4   7
BRANCH   1  20
ATOM     18  C   LIG    1        1.312   0.054  -1.904  0.00  0.00    +0.132 C 
ATOM     19  N   LIG    1        1.937   1.065  -1.058  0.00  0.00    -0.300 N 
ATOM     20  C   LIG    1        1.311   1.736  -0.009  0.00  0.00    +0.248 C 
ATOM     21  O   LIG    1        1.807   2.679   0.603  0.00  0.00    -0.270 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.308   1.457  -1.393  0.00  0.00    +0.111 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.375   0.850  -0.458  0.00  0.00    +0.006 C 
ATOM     24  C   LIG    1        5.742   1.539  -0.665  0.00  0.00    +0.005 C 
ATOM     25  C   LIG    1        6.662   0.742  -1.582  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1        6.962  -0.646  -1.016  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1        5.820  -1.216  -0.173  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1        4.468  -0.679  -0.627  0.00  0.00    +0.005 C 
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   1  20
BRANCH   2  29
ATOM     29  S   LIG    1        0.816  -0.912   1.631  0.00  0.00    -0.005 S 
ATOM     30  O   LIG    1        1.992  -0.161   2.017  0.00  0.00    -0.170 OA
ATOM     31  O   LIG    1        0.885  -1.974   0.645  0.00  0.00    -0.170 OA
ATOM     32  C   LIG    1        0.192  -1.612   3.134  0.00  0.00    +0.200 C 
ENDBRANCH   2  29
TORSDOF 7