REMARK  Name = BDB050580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.613  -0.331   0.414  0.00  0.00    +0.084 A 
ATOM      2  N   LIG    1        0.545  -0.920  -0.080  0.00  0.00    -0.225 NA
ATOM      3  C   LIG    1        1.561  -0.084  -0.051  0.00  0.00    +0.163 A 
ATOM      4  S   LIG    1        1.155   1.487   0.539  0.00  0.00    -0.060 S 
ATOM      5  C   LIG    1       -0.452   0.976   0.824  0.00  0.00    +0.077 A 
ENDROOT
BRANCH   1   7
ATOM      6  C   LIG    1       -3.146  -0.550   0.372  0.00  0.00    +0.131 A 
ATOM      7  C   LIG    1       -1.853  -1.107   0.507  0.00  0.00    +0.044 A 
ATOM      8  C   LIG    1       -1.727  -2.494   0.719  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1       -2.854  -3.306   0.808  0.00  0.00    +0.019 A 
ATOM     10 BR   LIG    1       -2.657  -5.163   1.099  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1       -4.124  -2.757   0.684  0.00  0.00    +0.019 A 
ATOM     12  C   LIG    1       -4.270  -1.385   0.465  0.00  0.00    +0.047 A 
BRANCH   6  13
ATOM     13  O   LIG    1       -3.226   0.797   0.143  0.00  0.00    -0.480 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -4.499   1.384  -0.083  0.00  0.00    +0.349 C 
BRANCH  14  16
ATOM     15  O   LIG    1       -3.338   3.537  -0.080  0.00  0.00    -0.247 OA
ATOM     16  C   LIG    1       -4.362   2.893  -0.252  0.00  0.00    +0.343 C 
BRANCH  16  17
ATOM     17  O   LIG    1       -5.529   3.491  -0.602  0.00  0.00    -0.478 OA
ATOM     18  H   LIG    1       -6.285   2.886  -0.718  0.00  0.00    +0.295 HD
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   7
BRANCH   3  19
ATOM     19  N   LIG    1        2.768  -0.448  -0.545  0.00  0.00    -0.294 N 
ATOM     20  H   LIG    1        2.760  -1.342  -1.022  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1        4.066  -0.009  -0.225  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1        5.085  -0.233  -1.167  0.00  0.00    +0.024 A 
ATOM     23  C   LIG    1        6.394   0.207  -0.943  0.00  0.00    +0.017 A 
ATOM     24  C   LIG    1        6.698   0.883   0.233  0.00  0.00    +0.018 A 
ATOM     25 BR   LIG    1        8.464   1.480   0.546  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1        5.707   1.122   1.179  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        4.399   0.680   0.946  0.00  0.00    +0.024 A 
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 7