REMARK  Name = BDB002739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.868   1.036  -0.456  0.00  0.00    -0.269 N 
ATOM      2  H   LIG    1        0.433   1.816  -0.924  0.00  0.00    +0.156 HD
ATOM      3  C   LIG    1        0.097  -0.114  -0.363  0.00  0.00    +0.308 C 
ATOM      4  N   LIG    1       -1.223   0.176  -0.662  0.00  0.00    -0.268 N 
ATOM      5  H   LIG    1       -1.492   1.152  -0.663  0.00  0.00    +0.156 HD
ATOM      6  O   LIG    1        0.518  -1.222  -0.059  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1        4.358   0.436   0.773  0.00  0.00    +0.122 A 
ATOM      8  C   LIG    1        3.008   0.206   0.487  0.00  0.00    +0.069 A 
ATOM      9  C   LIG    1        2.236   1.189  -0.142  0.00  0.00    +0.038 A 
ATOM     10  C   LIG    1        2.829   2.415  -0.469  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1        4.174   2.651  -0.183  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1        4.934   1.662   0.435  0.00  0.00    +0.046 A 
BRANCH   7  14
ATOM     13  C   LIG    1        4.693  -1.733   1.689  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1        5.213  -0.446   1.379  0.00  0.00    -0.495 OA
ENDBRANCH   7  14
ENDBRANCH   1   9
BRANCH   4  15
ATOM     15  C   LIG    1       -2.313  -0.717  -0.787  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1       -3.609  -0.167  -0.906  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1       -4.716  -1.011  -1.069  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1       -4.547  -2.395  -1.096  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -3.273  -2.940  -0.970  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -2.160  -2.106  -0.820  0.00  0.00    +0.024 A 
BRANCH  16  21
ATOM     21  S   LIG    1       -3.865   1.614  -0.872  0.00  0.00    -0.127 S 
ATOM     22  C   LIG    1       -4.824   1.738   0.663  0.00  0.00    +0.090 C 
ENDBRANCH  16  21
ENDBRANCH   4  15
TORSDOF 4