REMARK  Name = BDB022001
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.211   0.651  -1.824  0.00  0.00    +0.078 C 
ATOM      2  C   LIG    1       -0.890   1.636  -2.254  0.00  0.00    +0.032 C 
ATOM      3  C   LIG    1       -2.235   0.939  -2.406  0.00  0.00    +0.109 C 
ATOM      4  N   LIG    1       -2.660   0.315  -1.158  0.00  0.00    -0.297 N 
ATOM      5  C   LIG    1       -4.021   0.063  -0.987  0.00  0.00    +0.247 C 
ATOM      6  O   LIG    1       -4.860   0.245  -1.864  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1       -1.615  -0.101  -0.221  0.00  0.00    +0.109 C 
ATOM      8  C   LIG    1       -0.336  -0.497  -0.954  0.00  0.00    +0.032 C 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -4.481  -0.440   0.329  0.00  0.00    +0.040 A 
ATOM     10  C   LIG    1       -5.050  -1.719   0.454  0.00  0.00    -0.038 A 
ATOM     11  C   LIG    1       -5.220  -2.627  -0.730  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -5.493  -2.131   1.720  0.00  0.00    +0.004 A 
ATOM     13  C   LIG    1       -5.365  -1.290   2.829  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -4.805  -0.022   2.690  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -4.367   0.409   1.439  0.00  0.00    +0.013 A 
ENDBRANCH   5   9
BRANCH   1  18
ATOM     16  N   LIG    1        2.506   0.587  -1.050  0.00  0.00    -0.285 N 
ATOM     17  H   LIG    1        2.466  -0.314  -1.510  0.00  0.00    +0.155 HD
ATOM     18  C   LIG    1        1.358   1.363  -1.097  0.00  0.00    +0.220 C 
ATOM     19  O   LIG    1        1.221   2.478  -0.605  0.00  0.00    -0.275 OA
BRANCH  16  22
ATOM     20  C   LIG    1        6.021   0.181   0.037  0.00  0.00    +0.009 A 
ATOM     21  C   LIG    1        4.763  -0.049  -0.535  0.00  0.00    +0.038 A 
ATOM     22  C   LIG    1        3.742   0.910  -0.450  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1        4.001   2.110   0.211  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1        5.259   2.354   0.770  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1        6.267   1.395   0.679  0.00  0.00    +0.015 A 
BRANCH  20  27
ATOM     26  C   LIG    1        7.808  -1.232   1.605  0.00  0.00    +0.090 C 
ATOM     27  S   LIG    1        7.276  -1.079  -0.122  0.00  0.00    -0.129 S 
ENDBRANCH  20  27
ENDBRANCH  16  22
ENDBRANCH   1  18
TORSDOF 4