REMARK  Name = BDB031329
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        1.950   0.725  -2.913  0.00  0.00    +0.046 S 
ATOM      2  O   LIG    1        2.117   1.967  -3.639  0.00  0.00    -0.155 OA
ATOM      3  O   LIG    1        2.946  -0.318  -3.010  0.00  0.00    -0.155 OA
ENDROOT
BRANCH   1   8
ATOM      4  C   LIG    1       -2.382  -0.559  -0.175  0.00  0.00    +0.403 C 
ATOM      5  N   LIG    1       -1.735  -0.329  -1.378  0.00  0.00    -0.267 N 
ATOM      6  C   LIG    1       -1.362  -1.448  -2.228  0.00  0.00    +0.113 C 
ATOM      7  C   LIG    1        0.082  -1.308  -2.685  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1        0.346   0.038  -3.374  0.00  0.00    +0.154 C 
ATOM      9  C   LIG    1       -0.799   1.048  -3.227  0.00  0.00    +0.047 C 
ATOM     10  C   LIG    1       -1.456   1.020  -1.853  0.00  0.00    +0.113 C 
ATOM     11  O   LIG    1       -2.663  -1.673   0.245  0.00  0.00    -0.226 OA
BRANCH   4  12
ATOM     12  O   LIG    1       -2.641   0.600   0.484  0.00  0.00    -0.445 OA
BRANCH  12  14
ATOM     13  C   LIG    1       -4.707   0.011   1.693  0.00  0.00    +0.055 C 
ATOM     14  C   LIG    1       -3.293   0.596   1.780  0.00  0.00    +0.107 C 
ATOM     15  C   LIG    1       -3.400   2.080   2.164  0.00  0.00    +0.055 C 
ATOM     16  C   LIG    1       -2.438  -0.120   2.831  0.00  0.00    +0.055 C 
ENDBRANCH  12  14
ENDBRANCH   4  12
ENDBRANCH   1   8
BRANCH   1  17
ATOM     17  N   LIG    1        1.738   1.195  -1.308  0.00  0.00    -0.220 N 
ATOM     18  H   LIG    1        1.914   2.200  -1.227  0.00  0.00    +0.173 HD
BRANCH  17  19
ATOM     19  C   LIG    1        2.341   0.424  -0.268  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1        3.730   0.282  -0.182  0.00  0.00    +0.052 A 
ATOM     21  C   LIG    1        4.209  -0.415   0.902  0.00  0.00    +0.069 A 
ATOM     22  C   LIG    1        3.370  -0.934   1.887  0.00  0.00    +0.067 A 
ATOM     23  N   LIG    1        4.162  -1.572   2.833  0.00  0.00    -0.306 N 
ATOM     24  H   LIG    1        3.859  -2.053   3.664  0.00  0.00    +0.170 HD
ATOM     25  C   LIG    1        5.506  -1.461   2.445  0.00  0.00    +0.325 A 
ATOM     26  O   LIG    1        6.472  -1.906   3.037  0.00  0.00    -0.247 OA
ATOM     27  C   LIG    1        2.006  -0.779   1.842  0.00  0.00    +0.029 A 
ATOM     28  N   LIG    1        5.519  -0.735   1.245  0.00  0.00    -0.306 N 
ATOM     29  H   LIG    1        6.356  -0.516   0.731  0.00  0.00    +0.170 HD
ATOM     30  C   LIG    1        1.493  -0.073   0.748  0.00  0.00    +0.026 A 
ENDBRANCH  17  19
ENDBRANCH   1  17
TORSDOF 5