REMARK  Name = BDB046561
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.640   0.923   0.231  0.00  0.00    -0.046 A 
ATOM      2  C   LIG    1        0.886  -0.236   0.449  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.425  -0.337  -0.029  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -0.999   0.719  -0.734  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -0.254   1.882  -0.942  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        1.056   1.985  -0.469  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1        3.061   1.027   0.733  0.00  0.00    +0.059 C 
BRANCH   7  11
ATOM      8  O   LIG    1        6.620  -2.040  -0.675  0.00  0.00    -0.263 OA
ATOM      9  C   LIG    1        5.948  -1.031  -0.552  0.00  0.00    +0.279 C 
ATOM     10  S   LIG    1        4.238  -0.955  -0.879  0.00  0.00    -0.054 S 
ATOM     11  C   LIG    1        4.108   0.794  -0.358  0.00  0.00    +0.146 C 
ATOM     12  C   LIG    1        5.492   1.145   0.150  0.00  0.00    +0.234 C 
ATOM     13  O   LIG    1        5.785   2.184   0.727  0.00  0.00    -0.274 OA
ATOM     14  N   LIG    1        6.400   0.165  -0.113  0.00  0.00    -0.246 N 
ATOM     15  H   LIG    1        7.353   0.253   0.201  0.00  0.00    +0.158 HD
ENDBRANCH   7  11
ENDBRANCH   1   7
BRANCH   4  16
ATOM     16  O   LIG    1       -2.267   0.757  -1.244  0.00  0.00    -0.487 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -3.005  -0.466  -1.319  0.00  0.00    +0.264 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -3.763  -0.789  -0.049  0.00  0.00    -0.009 A 
ATOM     19  C   LIG    1       -4.248   0.225   0.789  0.00  0.00    +0.022 A 
ATOM     20  C   LIG    1       -4.967  -0.099   1.940  0.00  0.00    +0.018 A 
ATOM     21 BR   LIG    1       -5.603   1.280   3.068  0.00  0.00    -0.050 Br
ATOM     22  C   LIG    1       -5.223  -1.429   2.265  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1       -4.759  -2.444   1.430  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -4.038  -2.127   0.277  0.00  0.00    +0.007 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   4  16
TORSDOF 5