REMARK  Name = BDB003718
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.549   2.042  -0.867  0.00  0.00    -0.292 N 
ATOM      2  C   LIG    1       -1.762   1.525  -1.319  0.00  0.00    +0.226 C 
ATOM      3  O   LIG    1       -2.834   2.078  -1.049  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -0.596   3.257  -0.046  0.00  0.00    +0.108 C 
BRANCH   4   6
ATOM      5  C   LIG    1       -1.203   4.310   2.159  0.00  0.00    +0.005 C 
ATOM      6  C   LIG    1       -0.947   3.006   1.420  0.00  0.00    +0.016 C 
ENDBRANCH   4   6
ENDBRANCH   1   4
BRANCH   2   7
ATOM      7  C   LIG    1       -1.770   0.310  -2.237  0.00  0.00    +0.170 C 
BRANCH   7   8
ATOM      8  S   LIG    1       -1.487  -1.258  -1.365  0.00  0.00    -0.116 S 
BRANCH   8   9
ATOM      9  C   LIG    1       -2.969  -1.323  -0.363  0.00  0.00    +0.011 A 
ATOM     10  C   LIG    1       -4.174  -1.890  -0.822  0.00  0.00    -0.036 A 
ATOM     11  C   LIG    1       -4.310  -2.489  -2.195  0.00  0.00    +0.045 C 
ATOM     12  C   LIG    1       -5.291  -1.897   0.033  0.00  0.00    +0.019 A 
ATOM     13  C   LIG    1       -5.205  -1.367   1.320  0.00  0.00    +0.018 A 
ATOM     14 BR   LIG    1       -6.721  -1.391   2.449  0.00  0.00    -0.050 Br
ATOM     15  C   LIG    1       -4.010  -0.826   1.780  0.00  0.00    +0.016 A 
ATOM     16  C   LIG    1       -2.895  -0.810   0.941  0.00  0.00    +0.016 A 
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   2   7
BRANCH   1  17
ATOM     17  C   LIG    1        0.758   1.396  -1.042  0.00  0.00    +0.203 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.231   0.493   0.114  0.00  0.00    +0.235 C 
ATOM     19  N   LIG    1        2.502  -0.005  -0.122  0.00  0.00    -0.281 N 
ATOM     20  H   LIG    1        2.979   0.261  -0.978  0.00  0.00    +0.155 HD
ATOM     21  O   LIG    1        0.542   0.261   1.101  0.00  0.00    -0.274 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.267  -0.876   0.686  0.00  0.00    +0.076 A 
ATOM     23  C   LIG    1        4.549  -1.223   0.206  0.00  0.00    +0.141 A 
ATOM     24  C   LIG    1        5.362  -2.081   0.954  0.00  0.00    +0.047 A 
ATOM     25  C   LIG    1        4.905  -2.594   2.170  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1        3.640  -2.253   2.642  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        2.822  -1.396   1.903  0.00  0.00    +0.027 A 
BRANCH  23  28
ATOM     28  O   LIG    1        4.897  -0.661  -1.002  0.00  0.00    -0.493 OA
ATOM     29  C   LIG    1        6.174  -1.007  -1.528  0.00  0.00    +0.277 C 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9