REMARK  Name = BDB049404
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.151  -0.139   1.750  0.00  0.00    +0.173 C 
ENDROOT
BRANCH   1   4
ATOM      2  N   LIG    1       -3.217   0.477   0.636  0.00  0.00    -0.284 N 
ATOM      3  H   LIG    1       -3.605  -0.153   1.336  0.00  0.00    +0.155 HD
ATOM      4  C   LIG    1       -1.840   0.591   0.604  0.00  0.00    +0.228 C 
ATOM      5  O   LIG    1       -1.175   1.172  -0.252  0.00  0.00    -0.275 OA
BRANCH   2   7
ATOM      6  C   LIG    1       -5.550   0.707  -0.108  0.00  0.00    +0.080 A 
ATOM      7  C   LIG    1       -4.178   1.037  -0.242  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -3.806   1.937  -1.252  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1       -4.753   2.495  -2.116  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -6.095   2.167  -1.986  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -6.491   1.280  -0.989  0.00  0.00    +0.017 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -6.128  -0.228   0.910  0.00  0.00    +0.341 C 
ATOM     13  O   LIG    1       -7.323  -0.474   0.991  0.00  0.00    -0.245 OA
BRANCH  12  15
ATOM     14  C   LIG    1       -5.688  -1.678   2.692  0.00  0.00    +0.280 C 
ATOM     15  O   LIG    1       -5.175  -0.761   1.720  0.00  0.00    -0.464 OA
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   2   7
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  S   LIG    1       -0.513  -1.726   1.154  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.034  -1.270   0.535  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        1.182  -0.287  -0.402  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        0.436   0.279  -0.788  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        2.519  -0.181  -0.684  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        3.116  -1.151   0.111  0.00  0.00    +0.092 A 
ATOM     22  C   LIG    1        4.511  -1.319   0.059  0.00  0.00    +0.053 A 
ATOM     23  C   LIG    1        5.297  -0.503  -0.778  0.00  0.00    +0.031 A 
ATOM     24  C   LIG    1        4.629   0.454  -1.570  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        3.238   0.644  -1.543  0.00  0.00    +0.029 A 
ATOM     26  N   LIG    1        2.177  -1.818   0.864  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  N   LIG    1        6.698  -0.631  -0.876  0.00  0.00    -0.336 N 
ATOM     28  C   LIG    1        7.429   0.616  -0.626  0.00  0.00    +0.129 C 
ATOM     29  C   LIG    1        7.317  -1.819  -0.288  0.00  0.00    +0.129 C 
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 7