REMARK  Name = BDB039701
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.873   1.948  -0.627  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.368   2.403  -1.378  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.148   1.338   0.409  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.612   1.097   1.514  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.217   1.027   0.024  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.076   0.602   1.006  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.284   0.367   0.430  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.228   0.633  -0.928  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.388   0.445  -1.692  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.550   0.000  -1.039  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.591  -0.266   0.344  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.424  -0.077   1.101  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.896   1.052  -1.186  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.813  -0.705   0.898  0.00  0.00    -0.333 N 
ATOM     15  C   LIG    1        6.775   0.402   0.996  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1        5.773  -1.569   2.090  0.00  0.00    +0.101 C 
ATOM     17  C   LIG    1        5.181  -2.936   1.770  0.00  0.00    +0.024 C 
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -3.418   2.537  -0.508  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.388   3.710  -1.365  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.871   2.648   0.857  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.368  -0.027  -1.021  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -4.428   1.333  -1.337  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -5.303   1.786  -2.337  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -6.103   0.881  -3.033  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -6.020  -0.478  -2.744  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.151  -0.931  -1.750  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -3.487  -0.470  -0.079  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -4.817  -0.436   1.976  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -4.052  -1.274   0.965  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7