REMARK  Name = BDB000800
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.546  -0.555   1.136  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        2.095   0.366   0.242  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1        3.485   0.435   0.065  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1        4.354  -0.398   0.778  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        3.784  -1.310   1.683  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1        2.398  -1.386   1.866  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -0.733  -0.284   0.307  0.00  0.00    -0.310 N 
ATOM      8  H   LIG    1       -0.311  -0.232  -0.611  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1        0.077  -0.669   1.358  0.00  0.00    +0.244 C 
ATOM     10  O   LIG    1       -0.353  -1.118   2.414  0.00  0.00    -0.270 OA
BRANCH   7  11
ATOM     11  C   LIG    1       -2.168  -0.506   0.372  0.00  0.00    +0.120 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -2.922   0.318  -0.688  0.00  0.00    +0.103 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -4.387   0.151  -0.761  0.00  0.00    -0.301 NA
BRANCH  13  15
ATOM     14  C   LIG    1       -4.833   1.959   0.928  0.00  0.00    +0.020 C 
ATOM     15  C   LIG    1       -5.086   0.521   0.483  0.00  0.00    +0.081 C 
ENDBRANCH  13  15
BRANCH  13  16
ATOM     16  C   LIG    1       -4.743  -1.209  -1.202  0.00  0.00    +0.081 C 
ATOM     17  C   LIG    1       -6.168  -1.304  -1.739  0.00  0.00    +0.020 C 
ENDBRANCH  13  16
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   1   9
BRANCH   4  18
ATOM     18  N   LIG    1        5.754  -0.388   0.637  0.00  0.00    -0.294 N 
ATOM     19  H   LIG    1        6.239  -1.007   1.273  0.00  0.00    +0.154 HD
BRANCH  18  20
ATOM     20  C   LIG    1        6.534   0.343  -0.196  0.00  0.00    +0.163 A 
ATOM     21  S   LIG    1        8.257   0.151  -0.083  0.00  0.00    -0.045 S 
ATOM     22  C   LIG    1        8.457   1.283  -1.325  0.00  0.00    +0.076 A 
ATOM     23 BR   LIG    1       10.143   1.835  -2.014  0.00  0.00    -0.041 Br
ATOM     24  C   LIG    1        7.245   1.746  -1.764  0.00  0.00    +0.136 A 
ATOM     25  N   LIG    1        6.150   1.203  -1.116  0.00  0.00    -0.232 NA
ENDBRANCH  18  20
ENDBRANCH   4  18
TORSDOF 8