REMARK  Name = BDB028844
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.400  -1.276   0.288  0.00  0.00    +0.069 A 
ATOM      2  C   LIG    1       -0.267  -0.523  -0.021  0.00  0.00    +0.110 A 
ATOM      3  N   LIG    1        0.613  -0.926  -0.977  0.00  0.00    -0.248 NA
ATOM      4  C   LIG    1        0.387  -2.114  -1.585  0.00  0.00    +0.112 A 
ATOM      5  C   LIG    1       -0.693  -2.933  -1.305  0.00  0.00    +0.020 A 
ATOM      6  C   LIG    1       -1.604  -2.504  -0.348  0.00  0.00    +0.017 A 
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1       -3.468   0.714  -0.370  0.00  0.00    +0.132 C 
ATOM      8  N   LIG    1       -3.362   0.072   0.933  0.00  0.00    -0.304 N 
ATOM      9  C   LIG    1       -2.389  -0.859   1.293  0.00  0.00    +0.249 C 
ATOM     10  O   LIG    1       -2.332  -1.406   2.391  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1       -4.267   0.560   1.961  0.00  0.00    +0.132 C 
ENDBRANCH   1   9
BRANCH   2  12
ATOM     12  S   LIG    1        0.081   1.047   0.767  0.00  0.00    -0.092 S 
BRANCH  12  13
ATOM     13  C   LIG    1        1.896   1.210   0.569  0.00  0.00    +0.139 C 
ATOM     14  C   LIG    1        2.644  -0.076   0.911  0.00  0.00    +0.233 C 
ATOM     15  O   LIG    1        2.363  -0.803   1.863  0.00  0.00    -0.274 OA
ATOM     16  N   LIG    1        3.752  -0.357   0.144  0.00  0.00    -0.255 N 
ATOM     17  H   LIG    1        4.234  -1.215   0.374  0.00  0.00    +0.158 HD
ATOM     18  C   LIG    1        4.396   0.476  -0.732  0.00  0.00    +0.219 C 
ATOM     19  O   LIG    1        5.473   0.163  -1.233  0.00  0.00    -0.275 OA
ATOM     20  C   LIG    1        3.764   1.827  -0.963  0.00  0.00    +0.098 C 
ATOM     21  C   LIG    1        2.253   1.758  -0.812  0.00  0.00    +0.033 C 
ENDBRANCH  12  13
ENDBRANCH   2  12
TORSDOF 3