REMARK  Name = BDB022094
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.864  -0.562   0.439  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1        0.233  -0.130  -0.306  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1        1.521  -0.005   0.388  0.00  0.00    +0.118 C 
ATOM      4  C   LIG    1        2.703  -0.119  -0.583  0.00  0.00    +0.062 C 
ATOM      5  C   LIG    1        2.626   0.947  -1.693  0.00  0.00    +0.013 C 
ATOM      6  C   LIG    1        1.213   1.495  -1.903  0.00  0.00    +0.020 C 
ATOM      7  C   LIG    1        0.142   0.439  -1.654  0.00  0.00    +0.108 C 
ATOM      8  O   LIG    1       -0.823  -0.771   1.649  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1        4.009  -0.032   0.158  0.00  0.00    +0.084 A 
ATOM     10  S   LIG    1        5.167  -1.294   0.029  0.00  0.00    -0.072 S 
ATOM     11  C   LIG    1        6.221  -0.439   1.087  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        5.611   0.759   1.463  0.00  0.00    +0.078 A 
ATOM     13  C   LIG    1        6.301   1.627   2.335  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1        7.571   1.277   2.804  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1        8.160   0.077   2.415  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        7.497  -0.800   1.552  0.00  0.00    +0.017 A 
ATOM     17  N   LIG    1        4.354   0.979   0.925  0.00  0.00    -0.244 NA
ENDBRANCH   4   9
BRANCH   1  23
ATOM     18  C   LIG    1       -4.549  -0.398  -0.313  0.00  0.00    +0.164 A 
ATOM     19  C   LIG    1       -4.621  -1.205  -1.466  0.00  0.00    +0.175 A 
ATOM     20  C   LIG    1       -3.474  -1.840  -1.962  0.00  0.00    +0.064 A 
ATOM     21 BR   LIG    1       -3.544  -2.988  -3.472  0.00  0.00    -0.046 Br
ATOM     22  C   LIG    1       -2.238  -1.635  -1.353  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -2.156  -0.788  -0.246  0.00  0.00    +0.042 A 
ATOM     24  C   LIG    1       -3.306  -0.190   0.288  0.00  0.00    +0.062 A 
BRANCH  19  25
ATOM     25  O   LIG    1       -5.833  -1.456  -2.068  0.00  0.00    -0.490 OA
ATOM     26  C   LIG    1       -6.243  -0.343  -2.862  0.00  0.00    +0.277 C 
ENDBRANCH  19  25
BRANCH  18  27
ATOM     27  O   LIG    1       -5.734   0.123   0.134  0.00  0.00    -0.489 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -5.857  -0.120   2.551  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.776   0.833   1.371  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  18  27
ENDBRANCH   1  23
TORSDOF 5