REMARK  Name = BDB003717
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.095   1.970   0.882  0.00  0.00    +0.230 C 
ATOM      2  N   LIG    1       -2.245   0.907   0.020  0.00  0.00    -0.312 N 
ATOM      3  H   LIG    1       -1.615   0.866  -0.784  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -2.674   2.067   1.961  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1       -1.101   3.024   0.389  0.00  0.00    +0.200 C 
BRANCH   5   7
ATOM      6  C   LIG    1        0.809   1.702  -0.430  0.00  0.00    +0.244 C 
ATOM      7  N   LIG    1        0.265   2.545   0.515  0.00  0.00    -0.303 N 
ATOM      8  H   LIG    1        0.678   2.579   1.438  0.00  0.00    +0.150 HD
ATOM      9  O   LIG    1        0.178   1.314  -1.409  0.00  0.00    -0.270 OA
BRANCH   6  13
ATOM     10  C   LIG    1        4.791   0.232   0.254  0.00  0.00    +0.121 A 
ATOM     11  C   LIG    1        3.882  -0.482  -0.530  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1        2.592   0.006  -0.751  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        2.193   1.215  -0.174  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        3.105   1.941   0.602  0.00  0.00    +0.016 A 
ATOM     15  C   LIG    1        4.399   1.447   0.817  0.00  0.00    +0.046 A 
BRANCH  10  16
ATOM     16  O   LIG    1        6.015  -0.360   0.387  0.00  0.00    -0.492 OA
BRANCH  16  17
ATOM     17  C   LIG    1        7.010   0.350   1.123  0.00  0.00    +0.229 C 
BRANCH  17  18
ATOM     18  C   LIG    1        8.307  -0.461   1.129  0.00  0.00    +0.041 C 
BRANCH  18  20
ATOM     19  C   LIG    1        8.389  -1.057  -1.367  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        9.092  -0.407  -0.186  0.00  0.00    -0.000 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  10  16
ENDBRANCH   6  13
ENDBRANCH   5   7
ENDBRANCH   1   5
BRANCH   2  21
ATOM     21  C   LIG    1       -3.133  -0.214   0.282  0.00  0.00    +0.128 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.263  -0.359  -0.781  0.00  0.00    +0.111 C 
BRANCH  22  23
ATOM     23  N   LIG    1       -5.038  -1.618  -0.716  0.00  0.00    -0.289 NA
ATOM     24  C   LIG    1       -5.821  -1.815   0.516  0.00  0.00    +0.113 C 
ATOM     25  C   LIG    1       -6.324  -3.264   0.621  0.00  0.00    +0.175 C 
ATOM     26  O   LIG    1       -5.259  -4.219   0.728  0.00  0.00    -0.377 OA
ATOM     27  C   LIG    1       -4.043  -3.782   0.111  0.00  0.00    +0.175 C 
ATOM     28  C   LIG    1       -4.264  -2.822  -1.069  0.00  0.00    +0.113 C 
ENDBRANCH  22  23
BRANCH  22  29
ATOM     29  C   LIG    1       -5.199   0.846  -0.803  0.00  0.00    +0.008 A 
ATOM     30  S   LIG    1       -5.844   1.390  -2.304  0.00  0.00    -0.100 S 
ATOM     31  C   LIG    1       -6.712   2.655  -1.553  0.00  0.00    +0.045 A 
ATOM     32  C   LIG    1       -6.522   2.676  -0.191  0.00  0.00    +0.008 A 
ATOM     33  C   LIG    1       -5.653   1.634   0.242  0.00  0.00    +0.013 A 
ENDBRANCH  22  29
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 11