REMARK  Name = BDB002676
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.409  -1.545   1.399  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -2.487  -1.163   0.964  0.00  0.00    +0.255 C 
ATOM      3  C   LIG    1       -2.677  -0.135  -0.077  0.00  0.00    +0.100 C 
ATOM      4  C   LIG    1       -1.661   0.487  -0.711  0.00  0.00    +0.026 C 
ATOM      5  C   LIG    1       -4.056   0.262  -0.481  0.00  0.00    +0.257 C 
ATOM      6  O   LIG    1       -4.233   0.998  -1.454  0.00  0.00    -0.269 OA
ATOM      7  N   LIG    1       -5.105  -0.266   0.281  0.00  0.00    -0.246 N 
ATOM      8  C   LIG    1       -4.932  -1.317   1.181  0.00  0.00    +0.146 C 
ATOM      9  S   LIG    1       -6.138  -2.174   1.977  0.00  0.00    -0.018 S 
ATOM     10  N   LIG    1       -3.646  -1.699   1.447  0.00  0.00    -0.263 N 
ATOM     11  H   LIG    1       -3.518  -2.425   2.141  0.00  0.00    +0.157 HD
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -0.225   0.277  -0.511  0.00  0.00    -0.024 A 
ATOM     13  C   LIG    1        0.436  -0.757  -1.181  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1        1.802  -0.899  -0.981  0.00  0.00    -0.024 A 
ATOM     15  C   LIG    1        2.710  -1.937  -1.543  0.00  0.00    +0.056 C 
ATOM     16  C   LIG    1        4.073  -1.300  -1.230  0.00  0.00    +0.110 C 
ATOM     17  N   LIG    1        3.894  -0.407  -0.064  0.00  0.00    -0.329 N 
ATOM     18  C   LIG    1        2.529  -0.052  -0.137  0.00  0.00    +0.033 A 
ATOM     19  C   LIG    1        1.870   0.961   0.540  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        0.492   1.130   0.346  0.00  0.00    +0.010 A 
BRANCH  17  21
ATOM     21  C   LIG    1        4.856   0.672   0.152  0.00  0.00    +0.106 C 
BRANCH  21  22
ATOM     22  C   LIG    1        6.270   0.117   0.334  0.00  0.00    +0.035 C 
BRANCH  22  23
ATOM     23  C   LIG    1        7.239   1.235   0.688  0.00  0.00    +0.110 C 
ATOM     24 CL   LIG    1        8.891   0.597   0.859  0.00  0.00    -0.125 Cl
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  17  21
ENDBRANCH   4  12
BRANCH   7  25
ATOM     25  C   LIG    1       -6.451   0.205  -0.049  0.00  0.00    +0.084 C 
ATOM     26  C   LIG    1       -6.785   1.676  -0.176  0.00  0.00    +0.025 C 
ATOM     27  C   LIG    1       -7.330   0.894   0.973  0.00  0.00    +0.025 C 
ENDBRANCH   7  25
TORSDOF 5