REMARK  Name = BDB050211
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.778  -0.246  -2.583  0.00  0.00    -0.274 OA
ATOM      2  C   LIG    1       -1.485  -0.281  -1.587  0.00  0.00    +0.238 C 
ATOM      3  C   LIG    1       -1.089  -0.740  -0.141  0.00  0.00    +0.127 C 
ATOM      4  C   LIG    1        0.123   0.080   0.409  0.00  0.00    +0.054 C 
ATOM      5  C   LIG    1        1.508  -0.186  -0.293  0.00  0.00    +0.028 C 
ATOM      6  C   LIG    1        1.884  -1.714  -0.346  0.00  0.00    +0.007 C 
ATOM      7  C   LIG    1        0.821  -2.540  -1.080  0.00  0.00    +0.074 C 
ATOM      8  S   LIG    1       -0.760  -2.552  -0.211  0.00  0.00    -0.139 S 
ATOM      9  C   LIG    1       -2.407  -0.520   0.604  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -3.355  -0.012  -0.294  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -4.650   0.307   0.063  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1       -5.022   0.100   1.388  0.00  0.00    +0.003 A 
ATOM     13  C   LIG    1       -4.100  -0.422   2.310  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1       -2.790  -0.740   1.921  0.00  0.00    +0.025 A 
ATOM     15 BR   LIG    1       -1.641  -1.472   3.234  0.00  0.00    -0.050 Br
ATOM     16  N   LIG    1       -2.813   0.114  -1.560  0.00  0.00    -0.284 N 
ATOM     17  H   LIG    1       -3.298   0.453  -2.378  0.00  0.00    +0.155 HD
ENDROOT
BRANCH   4  18
ATOM     18  C   LIG    1       -0.209   1.584   0.481  0.00  0.00    -0.042 A 
ATOM     19  C   LIG    1       -0.581   2.153   1.712  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1       -0.904   3.509   1.808  0.00  0.00    +0.015 A 
ATOM     21  C   LIG    1       -0.854   4.313   0.674  0.00  0.00    +0.018 A 
ATOM     22 BR   LIG    1       -1.295   6.146   0.801  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1       -0.479   3.775  -0.553  0.00  0.00    +0.015 A 
ATOM     24  C   LIG    1       -0.156   2.418  -0.649  0.00  0.00    +0.005 A 
ENDBRANCH   4  18
BRANCH   5  25
ATOM     25  C   LIG    1        2.621   0.624   0.427  0.00  0.00    +0.160 C 
BRANCH  25  26
ATOM     26  O   LIG    1        3.700   0.903  -0.458  0.00  0.00    -0.395 OA
ATOM     27  H   LIG    1        3.367   1.508  -1.143  0.00  0.00    +0.209 HD
ENDBRANCH  25  26
ENDBRANCH   5  25
BRANCH   6  28
ATOM     28  C   LIG    1        3.275  -1.953  -0.993  0.00  0.00    +0.032 C 
BRANCH  28  29
ATOM     29  C   LIG    1        3.714  -3.414  -1.089  0.00  0.00    +0.156 C 
BRANCH  29  30
ATOM     30  O   LIG    1        5.055  -3.485  -1.559  0.00  0.00    -0.395 OA
ATOM     31  H   LIG    1        5.605  -2.941  -0.969  0.00  0.00    +0.209 HD
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   6  28
TORSDOF 6