REMARK  Name = BDB032911
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.172  -0.300   0.286  0.00  0.00    -0.261 N 
ATOM      2  H   LIG    1        0.718  -0.545   1.152  0.00  0.00    +0.157 HD
ATOM      3  C   LIG    1        0.559  -0.560  -0.917  0.00  0.00    +0.250 C 
ATOM      4  O   LIG    1        1.013  -0.395  -2.041  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.789  -1.172  -0.786  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1       -1.812  -0.586  -0.007  0.00  0.00    -0.032 A 
ATOM      7  C   LIG    1       -3.027  -1.295   0.077  0.00  0.00    +0.004 A 
ATOM      8  C   LIG    1       -3.230  -2.500  -0.602  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.219  -3.035  -1.392  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -0.999  -2.372  -1.487  0.00  0.00    +0.013 A 
BRANCH   6  11
ATOM     11  C   LIG    1       -1.675   0.738   0.721  0.00  0.00    +0.020 C 
ATOM     12  C   LIG    1       -1.258   1.985  -0.026  0.00  0.00    +0.009 C 
ATOM     13  C   LIG    1       -2.670   1.847   0.452  0.00  0.00    +0.009 C 
ENDBRANCH   6  11
ENDBRANCH   3   5
BRANCH   1  16
ATOM     14  C   LIG    1        4.380   1.199   1.366  0.00  0.00    +0.166 A 
ATOM     15  S   LIG    1        2.953   0.496   1.977  0.00  0.00    -0.030 S 
ATOM     16  C   LIG    1        2.404   0.283   0.372  0.00  0.00    +0.167 A 
ATOM     17  N   LIG    1        3.200   0.699  -0.579  0.00  0.00    -0.231 NA
ATOM     18  C   LIG    1        4.346   1.228  -0.011  0.00  0.00    +0.152 A 
BRANCH  14  20
ATOM     19  O   LIG    1        6.426   2.176   1.631  0.00  0.00    -0.143 OA
ATOM     20  N   LIG    1        5.461   1.690   2.231  0.00  0.00    -0.022 NA
ENDBRANCH  14  20
ENDBRANCH   1  16
TORSDOF 4