REMARK  Name = BDB059569
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.275  -1.069   0.289  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -1.079  -0.455  -0.144  0.00  0.00    +0.033 A 
ATOM      3  C   LIG    1       -0.004  -1.204  -0.622  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1       -0.097  -2.593  -0.697  0.00  0.00    +0.139 A 
ATOM      5  C   LIG    1       -1.256  -3.240  -0.296  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -2.327  -2.481   0.189  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.510  -0.212   0.856  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -4.232  -0.771   2.136  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -4.364   0.676   2.645  0.00  0.00    +0.004 C 
ATOM     10  C   LIG    1       -3.169   1.038   1.745  0.00  0.00    +0.026 C 
BRANCH   7  12
ATOM     11  N   LIG    1       -5.161   0.318  -1.114  0.00  0.00    -0.196 NA
ATOM     12  C   LIG    1       -4.425   0.085  -0.246  0.00  0.00    +0.074 C 
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  13
ATOM     13  N   LIG    1        1.233  -0.569  -1.012  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1        1.790  -1.304  -1.478  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        2.189  -0.069   0.324  0.00  0.00    +0.076 S 
ATOM     16  O   LIG    1        1.379   0.700   1.243  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.950  -1.226   0.740  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        3.308   1.069  -0.442  0.00  0.00    +0.151 A 
ATOM     19  C   LIG    1        2.926   1.889  -1.506  0.00  0.00    +0.143 A 
ATOM     20  C   LIG    1        3.847   2.785  -2.051  0.00  0.00    +0.048 A 
ATOM     21  C   LIG    1        5.148   2.852  -1.550  0.00  0.00    +0.019 A 
ATOM     22  C   LIG    1        5.527   2.019  -0.499  0.00  0.00    +0.020 A 
ATOM     23 BR   LIG    1        7.290   2.106   0.177  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1        4.616   1.126   0.060  0.00  0.00    +0.047 A 
BRANCH  19  25
ATOM     25  O   LIG    1        1.692   1.897  -2.090  0.00  0.00    -0.505 OA
ATOM     26  H   LIG    1        1.186   1.101  -1.828  0.00  0.00    +0.292 HD
ENDBRANCH  19  25
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   3  13
BRANCH   4  27
ATOM     27  O   LIG    1        0.978  -3.284  -1.186  0.00  0.00    -0.505 OA
ATOM     28  H   LIG    1        0.814  -4.236  -1.067  0.00  0.00    +0.292 HD
ENDBRANCH   4  27
TORSDOF 7