REMARK  Name = BDB064722
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.060  -1.243  -1.192  0.00  0.00    +0.166 A 
ATOM      2  C   LIG    1        1.460   0.098  -1.177  0.00  0.00    +0.212 A 
ATOM      3  C   LIG    1        0.519   1.092  -0.903  0.00  0.00    +0.067 A 
ATOM      4 BR   LIG    1        0.986   2.932  -0.928  0.00  0.00    -0.046 Br
ATOM      5  C   LIG    1       -0.803   0.749  -0.610  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -1.216  -0.592  -0.618  0.00  0.00    +0.022 A 
ATOM      7  C   LIG    1       -0.272  -1.584  -0.920  0.00  0.00    +0.061 A 
ENDROOT
BRANCH   6   8
ATOM      8  C   LIG    1       -2.619  -0.900  -0.321  0.00  0.00    +0.139 A 
ATOM      9  N   LIG    1       -3.233  -2.105  -0.574  0.00  0.00    -0.338 N 
ATOM     10  H   LIG    1       -2.800  -2.909  -1.000  0.00  0.00    +0.167 HD
ATOM     11  C   LIG    1       -4.544  -2.030  -0.174  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1       -4.691  -0.729   0.298  0.00  0.00    +0.102 A 
ATOM     13  C   LIG    1       -5.949  -0.328   0.785  0.00  0.00    +0.064 A 
ATOM     14  C   LIG    1       -7.010  -1.254   0.776  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -6.823  -2.551   0.293  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1       -5.581  -2.968  -0.196  0.00  0.00    +0.028 A 
ATOM     17  N   LIG    1       -3.489  -0.063   0.212  0.00  0.00    -0.227 NA
BRANCH  13  18
ATOM     18  C   LIG    1       -6.159   1.048   1.275  0.00  0.00    +0.244 C 
ATOM     19  O   LIG    1       -5.719   2.036   0.706  0.00  0.00    -0.270 OA
ATOM     20  N   LIG    1       -6.901   1.169   2.422  0.00  0.00    -0.325 N 
ATOM     21  H   LIG    1       -7.033   0.384   3.044  0.00  0.00    +0.145 HD
ATOM     22  H   LIG    1       -6.918   2.096   2.828  0.00  0.00    +0.145 HD
ENDBRANCH  13  18
ENDBRANCH   6   8
BRANCH   1  24
ATOM     23  C   LIG    1        2.022  -3.332  -0.723  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1        1.980  -2.184  -1.570  0.00  0.00    -0.491 OA
ENDBRANCH   1  24
BRANCH   2  25
ATOM     25  O   LIG    1        2.746   0.478  -1.470  0.00  0.00    -0.337 OA
BRANCH  25  26
ATOM     26  S   LIG    1        4.000  -0.130  -0.614  0.00  0.00    +0.151 S 
ATOM     27  O   LIG    1        4.785  -0.984  -1.488  0.00  0.00    -0.131 OA
ATOM     28  O   LIG    1        3.553  -0.634   0.673  0.00  0.00    -0.131 OA
BRANCH  26  29
ATOM     29  C   LIG    1        4.994   1.337  -0.308  0.00  0.00    +0.131 A 
ATOM     30  C   LIG    1        4.783   2.182   0.800  0.00  0.00    -0.022 A 
ATOM     31  C   LIG    1        3.733   1.949   1.849  0.00  0.00    +0.046 C 
ATOM     32  C   LIG    1        5.634   3.291   0.957  0.00  0.00    +0.005 A 
ATOM     33  C   LIG    1        6.649   3.561   0.038  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        6.843   2.723  -1.054  0.00  0.00    +0.002 A 
ATOM     35  C   LIG    1        6.022   1.611  -1.227  0.00  0.00    +0.031 A 
ENDBRANCH  26  29
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 6