REMARK  Name = BDB036453
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.788   2.461   0.859  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.301   1.555   0.892  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -1.367   2.354   1.261  0.00  0.00    +0.174 A 
ATOM      4  C   LIG    1       -2.677   1.905   1.419  0.00  0.00    +0.072 A 
ATOM      5  C   LIG    1       -2.922   0.532   1.252  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1       -1.858  -0.298   0.868  0.00  0.00    +0.069 A 
ATOM      7  O   LIG    1       -0.936   3.628   1.460  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1       -0.547   0.190   0.679  0.00  0.00    +0.136 A 
ATOM      9  N   LIG    1        0.433   3.688   1.255  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1        2.124   2.189   0.571  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1        2.712   2.959   0.896  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1        2.553   1.986  -1.064  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1        1.400   1.467  -1.770  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1        3.181   3.224  -1.484  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1        4.855   0.906  -0.001  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1        3.845   0.758  -0.977  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1        3.877  -0.316  -1.887  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1        4.886  -1.278  -1.759  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1        5.859  -1.161  -0.768  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1        5.849  -0.072   0.100  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1        5.930   2.277   1.646  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1        4.814   2.018   0.801  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1        2.931  -0.359  -2.870  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1        3.034  -1.356  -3.878  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   5  25
ATOM     25  N   LIG    1       -4.245   0.091   1.368  0.00  0.00    -0.341 N 
ATOM     26  H   LIG    1       -4.795   0.689   1.982  0.00  0.00    +0.146 HD
BRANCH  25  27
ATOM     27  C   LIG    1       -4.577  -1.330   1.477  0.00  0.00    +0.070 C 
ATOM     28  C   LIG    1       -4.781  -1.953   0.097  0.00  0.00    +0.022 C 
ATOM     29  C   LIG    1       -6.196  -1.554  -0.319  0.00  0.00    +0.002 C 
ATOM     30  C   LIG    1       -6.947  -1.238   0.973  0.00  0.00    +0.002 C 
ATOM     31  C   LIG    1       -5.962  -1.504   2.106  0.00  0.00    +0.022 C 
ENDBRANCH  25  27
ENDBRANCH   5  25
BRANCH   8  32
ATOM     32  O   LIG    1        0.493  -0.658   0.377  0.00  0.00    -0.494 OA
ATOM     33  C   LIG    1        0.246  -1.409  -0.812  0.00  0.00    +0.277 C 
ENDBRANCH   8  32
TORSDOF 8