REMARK  Name = BDB052840
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.574   1.025   0.930  0.00  0.00    +0.099 A 
ATOM      2  N   LIG    1        0.585   2.243   0.255  0.00  0.00    -0.303 N 
ATOM      3  C   LIG    1       -0.728   2.542  -0.132  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -1.553   1.512   0.328  0.00  0.00    +0.013 A 
ATOM      5  C   LIG    1       -2.946   1.592   0.098  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1       -3.482   2.691  -0.577  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.654   3.718  -1.007  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -1.276   3.669  -0.783  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -0.727   0.555   0.991  0.00  0.00    +0.077 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1       -1.164  -0.667   1.653  0.00  0.00    +0.250 C 
ATOM     11  N   LIG    1       -1.837  -1.612   0.873  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1       -2.264  -2.843   1.536  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1       -3.430  -3.522   0.796  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1       -3.164  -3.729  -0.638  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1       -4.002  -4.098  -1.084  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1       -2.802  -2.447  -1.266  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1       -1.615  -1.758  -0.572  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1       -0.988  -0.821   2.860  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1        1.715   3.068  -0.031  0.00  0.00    +0.048 A 
ATOM     20  C   LIG    1        2.635   3.385   0.976  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1        3.735   4.194   0.684  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        3.919   4.689  -0.607  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        3.003   4.378  -1.611  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        1.899   3.571  -1.326  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   1  25
ATOM     25  S   LIG    1        2.043   0.227   1.471  0.00  0.00    -0.070 S 
BRANCH  25  28
ATOM     26  C   LIG    1        2.009  -2.885   2.065  0.00  0.00    +0.045 C 
ATOM     27  C   LIG    1        2.109  -2.448   0.628  0.00  0.00    -0.037 A 
ATOM     28  C   LIG    1        2.129  -1.089   0.254  0.00  0.00    +0.017 A 
ATOM     29  C   LIG    1        2.267  -0.752  -1.103  0.00  0.00    +0.015 A 
ATOM     30  C   LIG    1        2.347  -1.741  -2.083  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        2.303  -3.082  -1.718  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        2.189  -3.433  -0.372  0.00  0.00    +0.004 A 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 4