REMARK  Name = BDB049417
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.499  -0.168  -2.066  0.00  0.00    +0.173 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.469  -0.372  -0.910  0.00  0.00    +0.228 C 
ATOM      3  N   LIG    1       -2.783  -0.116  -1.249  0.00  0.00    -0.284 N 
ATOM      4  H   LIG    1       -2.959   0.254  -2.184  0.00  0.00    +0.155 HD
ATOM      5  O   LIG    1       -1.055  -0.704   0.201  0.00  0.00    -0.275 OA
BRANCH   3   6
ATOM      6  C   LIG    1       -3.946  -0.216  -0.447  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -5.199   0.183  -0.970  0.00  0.00    +0.080 A 
ATOM      8  C   LIG    1       -6.355   0.082  -0.174  0.00  0.00    +0.017 A 
ATOM      9  C   LIG    1       -6.285  -0.411   1.126  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.058  -0.809   1.642  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -3.900  -0.713   0.863  0.00  0.00    +0.024 A 
BRANCH   7  12
ATOM     12  C   LIG    1       -5.416   0.728  -2.341  0.00  0.00    +0.339 C 
ATOM     13  O   LIG    1       -6.485   1.089  -2.801  0.00  0.00    -0.245 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -4.301   0.805  -3.097  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1       -4.644   1.189  -3.937  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH   7  12
ENDBRANCH   3   6
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  S   LIG    1        0.400   1.389  -1.836  0.00  0.00    -0.079 S 
BRANCH  16  23
ATOM     17  C   LIG    1        5.474  -0.167   1.391  0.00  0.00    +0.122 A 
ATOM     18  C   LIG    1        5.037   0.449   0.213  0.00  0.00    +0.075 A 
ATOM     19  C   LIG    1        3.656   0.531  -0.033  0.00  0.00    +0.093 A 
ATOM     20  C   LIG    1        2.763   0.004   0.895  0.00  0.00    +0.067 A 
ATOM     21  N   LIG    1        1.528   0.255   0.354  0.00  0.00    -0.333 N 
ATOM     22  H   LIG    1        0.631  -0.008   0.745  0.00  0.00    +0.168 HD
ATOM     23  C   LIG    1        1.720   0.886  -0.842  0.00  0.00    +0.168 A 
ATOM     24  C   LIG    1        3.164  -0.617   2.076  0.00  0.00    +0.031 A 
ATOM     25  N   LIG    1        2.989   1.077  -1.105  0.00  0.00    -0.222 NA
ATOM     26  C   LIG    1        4.545  -0.689   2.300  0.00  0.00    +0.048 A 
BRANCH  17  28
ATOM     27  C   LIG    1        7.769   0.203   0.890  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1        6.783  -0.324   1.769  0.00  0.00    -0.495 OA
ENDBRANCH  17  28
ENDBRANCH  16  23
ENDBRANCH   1  16
TORSDOF 7