REMARK  Name = BDB002697
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.641  -0.261   0.423  0.00  0.00    -0.302 N 
ATOM      2  C   LIG    1       -2.344   0.202  -0.672  0.00  0.00    +0.165 A 
ATOM      3  N   LIG    1       -1.617  -0.008  -1.755  0.00  0.00    -0.128 NA
ATOM      4  N   LIG    1       -0.449  -0.626  -1.383  0.00  0.00    -0.122 NA
ATOM      5  C   LIG    1       -0.471  -0.763  -0.080  0.00  0.00    +0.192 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -3.642   0.864  -0.643  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -3.743   2.205  -1.032  0.00  0.00    +0.011 A 
ATOM      8  C   LIG    1       -4.977   2.859  -1.003  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -6.120   2.172  -0.597  0.00  0.00    +0.000 A 
ATOM     10  C   LIG    1       -6.032   0.831  -0.227  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.799   0.176  -0.255  0.00  0.00    +0.011 A 
ENDBRANCH   2   6
BRANCH   1  13
ATOM     12  C   LIG    1       -2.607  -1.403   2.398  0.00  0.00    +0.027 C 
ATOM     13  C   LIG    1       -2.017  -0.129   1.816  0.00  0.00    +0.122 C 
ENDBRANCH   1  13
BRANCH   5  14
ATOM     14  S   LIG    1        0.783  -1.456   0.887  0.00  0.00    -0.077 S 
BRANCH  14  15
ATOM     15  C   LIG    1        2.058  -1.703  -0.383  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  C   LIG    1        3.308  -2.316   0.229  0.00  0.00    +0.228 C 
ATOM     17  N   LIG    1        4.552  -1.810  -0.042  0.00  0.00    -0.282 N 
ATOM     18  H   LIG    1        5.271  -2.508   0.117  0.00  0.00    +0.155 HD
ATOM     19  O   LIG    1        3.262  -3.369   0.874  0.00  0.00    -0.275 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.954  -0.600  -0.638  0.00  0.00    +0.071 A 
ATOM     21  C   LIG    1        4.458   0.678  -0.358  0.00  0.00    +0.150 A 
ATOM     22 CL   LIG    1        3.409   1.021   0.964  0.00  0.00    -0.060 Cl
ATOM     23  N   LIG    1        4.890   1.813  -0.960  0.00  0.00    -0.242 NA
ATOM     24  C   LIG    1        5.881   1.685  -1.864  0.00  0.00    +0.112 A 
ATOM     25  C   LIG    1        6.485   0.479  -2.170  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1        6.023  -0.673  -1.535  0.00  0.00    +0.028 A 
ENDBRANCH  17  20
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   5  14
TORSDOF 6