REMARK  Name = BDB049414
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.339   1.694  -0.084  0.00  0.00    +0.173 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -0.682   0.426   0.684  0.00  0.00    +0.228 C 
ATOM      3  N   LIG    1       -2.014   0.336   1.016  0.00  0.00    -0.283 N 
ATOM      4  H   LIG    1       -2.666   1.052   0.698  0.00  0.00    +0.155 HD
ATOM      5  O   LIG    1        0.185  -0.413   0.930  0.00  0.00    -0.275 OA
BRANCH   3   6
ATOM      6  C   LIG    1       -2.681  -0.683   1.726  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -4.084  -0.520   1.847  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1       -4.822  -1.487   2.543  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1       -4.183  -2.589   3.114  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -2.802  -2.736   2.993  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -2.049  -1.786   2.300  0.00  0.00    +0.025 A 
BRANCH   7  12
ATOM     12  N   LIG    1       -4.684   0.617   1.225  0.00  0.00    -0.335 N 
ATOM     13  C   LIG    1       -5.411   0.208   0.014  0.00  0.00    +0.129 C 
ATOM     14  C   LIG    1       -5.497   1.400   2.162  0.00  0.00    +0.129 C 
ENDBRANCH   7  12
ENDBRANCH   3   6
ENDBRANCH   1   2
BRANCH   1  15
ATOM     15  S   LIG    1       -0.061   1.296  -1.832  0.00  0.00    -0.079 S 
BRANCH  15  22
ATOM     16  C   LIG    1        6.005   0.026  -2.246  0.00  0.00    +0.122 A 
ATOM     17  C   LIG    1        4.989   0.839  -2.763  0.00  0.00    +0.075 A 
ATOM     18  C   LIG    1        3.686   0.692  -2.260  0.00  0.00    +0.093 A 
ATOM     19  C   LIG    1        3.437  -0.253  -1.269  0.00  0.00    +0.067 A 
ATOM     20  N   LIG    1        2.094  -0.135  -1.020  0.00  0.00    -0.333 N 
ATOM     21  H   LIG    1        1.555  -0.654  -0.336  0.00  0.00    +0.168 HD
ATOM     22  C   LIG    1        1.607   0.851  -1.829  0.00  0.00    +0.168 A 
ATOM     23  C   LIG    1        4.425  -1.076  -0.731  0.00  0.00    +0.031 A 
ATOM     24  N   LIG    1        2.536   1.367  -2.598  0.00  0.00    -0.222 NA
ATOM     25  C   LIG    1        5.717  -0.912  -1.246  0.00  0.00    +0.048 A 
BRANCH  16  27
ATOM     26  C   LIG    1        7.666   0.978  -3.657  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1        7.320   0.053  -2.634  0.00  0.00    -0.495 OA
ENDBRANCH  16  27
ENDBRANCH  15  22
ENDBRANCH   1  15
TORSDOF 6