REMARK  Name = BDB049413
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.829   0.168  -1.076  0.00  0.00    -0.285 N 
ATOM      2  H   LIG    1        1.458   0.061  -0.138  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1        0.891   0.256  -2.095  0.00  0.00    +0.227 C 
ATOM      4  O   LIG    1        1.129   0.315  -3.299  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        5.374  -0.046  -0.040  0.00  0.00    +0.061 A 
ATOM      6  C   LIG    1        3.971  -0.010  -0.014  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1        3.234   0.140  -1.196  0.00  0.00    +0.034 A 
ATOM      8  C   LIG    1        3.918   0.257  -2.406  0.00  0.00    +0.023 A 
ATOM      9  C   LIG    1        5.315   0.222  -2.440  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1        6.045   0.071  -1.262  0.00  0.00    +0.015 A 
BRANCH   5  11
ATOM     11  C   LIG    1        6.092  -0.209   1.253  0.00  0.00    +0.339 C 
ATOM     12  O   LIG    1        5.522  -0.315   2.328  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1        8.191  -0.374   2.264  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1        7.434  -0.221   1.062  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   7
BRANCH   3  15
ATOM     15  C   LIG    1       -0.536   0.293  -1.576  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1       -1.015  -1.362  -0.996  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.578  -1.012  -0.367  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1       -3.414  -2.027  -0.009  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1       -3.206  -3.011  -0.085  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1       -4.574  -1.464   0.459  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1       -4.355  -0.093   0.352  0.00  0.00    +0.093 A 
ATOM     22  C   LIG    1       -5.362   0.801   0.753  0.00  0.00    +0.075 A 
ATOM     23  C   LIG    1       -6.562   0.282   1.251  0.00  0.00    +0.122 A 
ATOM     24  C   LIG    1       -6.746  -1.104   1.345  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1       -5.756  -2.014   0.951  0.00  0.00    +0.031 A 
ATOM     26  N   LIG    1       -3.106   0.169  -0.162  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  O   LIG    1       -7.633   1.022   1.680  0.00  0.00    -0.495 OA
ATOM     28  C   LIG    1       -7.508   2.437   1.599  0.00  0.00    +0.277 C 
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 7