REMARK  Name = BDB059613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.485   0.350   0.042  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -2.856  -0.586  -0.947  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -1.926  -1.438  -1.570  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1       -0.574  -1.343  -1.249  0.00  0.00    +0.153 A 
ATOM      5  C   LIG    1       -0.168  -0.450  -0.252  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1       -1.109   0.391   0.362  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.564   1.327   0.750  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -4.969   0.714   1.114  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -4.407   0.399   2.511  0.00  0.00    +0.004 C 
ATOM     10  C   LIG    1       -3.416   1.558   2.302  0.00  0.00    +0.026 C 
BRANCH   7  12
ATOM     11  N   LIG    1       -3.745   3.568  -0.594  0.00  0.00    -0.196 NA
ATOM     12  C   LIG    1       -3.657   2.570  -0.008  0.00  0.00    +0.074 C 
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  13
ATOM     13  C   LIG    1       -2.451  -2.371  -2.584  0.00  0.00    +0.340 C 
ATOM     14  O   LIG    1       -3.327  -2.110  -3.389  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -1.951  -3.611  -2.458  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1       -2.368  -4.120  -3.181  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   3  13
BRANCH   4  17
ATOM     17  O   LIG    1        0.348  -2.098  -1.923  0.00  0.00    -0.504 OA
ATOM     18  H   LIG    1        1.122  -1.523  -2.102  0.00  0.00    +0.292 HD
ENDBRANCH   4  17
BRANCH   5  19
ATOM     19  N   LIG    1        1.215  -0.351   0.158  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1        1.295   0.077   1.082  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.206   0.558  -0.901  0.00  0.00    +0.076 S 
ATOM     22  O   LIG    1        2.111  -0.062  -2.206  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        1.846   1.933  -0.640  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.828   0.214  -0.275  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1        4.840   1.173  -0.326  0.00  0.00    +0.143 A 
ATOM     26  C   LIG    1        6.103   0.883   0.196  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1        6.355  -0.369   0.760  0.00  0.00    +0.019 A 
ATOM     28  C   LIG    1        5.347  -1.331   0.793  0.00  0.00    +0.020 A 
ATOM     29 BR   LIG    1        5.696  -3.029   1.544  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        4.084  -1.051   0.276  0.00  0.00    +0.047 A 
BRANCH  25  31
ATOM     31  O   LIG    1        4.623   2.385  -0.906  0.00  0.00    -0.505 OA
ATOM     32  H   LIG    1        5.423   2.935  -0.858  0.00  0.00    +0.292 HD
ENDBRANCH  25  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   5  19
TORSDOF 9