REMARK  Name = BDB039820
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.727   0.435  -0.469  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        1.599   1.346   0.141  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.286   2.067   0.778  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.138  -0.494  -1.148  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -5.198  -0.008   0.165  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.998  -0.572  -0.310  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.805   0.130  -0.122  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.716   1.364   0.496  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -1.340   1.712   0.473  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.666   0.673  -0.151  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.896   1.955   0.959  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.573  -0.291  -0.514  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -5.109   1.260   0.781  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.466  -2.013  -0.536  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -6.434  -0.652  -0.003  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -7.534  -0.302   0.896  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.180   1.565  -0.341  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1        3.662   2.606   0.545  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        3.132   1.746  -1.773  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.027   0.081   0.105  0.00  0.00    +0.136 A 
ATOM     21  C   LIG    1        5.224  -0.220  -0.549  0.00  0.00    +0.098 A 
ATOM     22  C   LIG    1        5.862  -1.433  -0.196  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1        7.060  -1.777  -0.836  0.00  0.00    +0.011 A 
ATOM     24  C   LIG    1        7.608  -0.930  -1.788  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1        6.938   0.241  -2.064  0.00  0.00    +0.111 A 
ATOM     26  C   LIG    1        5.315  -2.279   0.783  0.00  0.00    +0.030 A 
ATOM     27  C   LIG    1        4.140  -1.926   1.434  0.00  0.00    +0.044 A 
ATOM     28 CL   LIG    1        3.491  -2.951   2.652  0.00  0.00    -0.083 Cl
ATOM     29  N   LIG    1        5.784   0.601  -1.462  0.00  0.00    -0.253 NA
ATOM     30  C   LIG    1        3.492  -0.746   1.107  0.00  0.00    +0.051 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4