REMARK  Name = BDB058578
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.560  -3.090   2.236  0.00  0.00    +0.110 C 
ATOM      2  C   LIG    1       -1.983  -1.702   2.372  0.00  0.00    +0.223 C 
ATOM      3  N   LIG    1       -1.729  -1.004   1.213  0.00  0.00    -0.209 N 
ATOM      4  C   LIG    1       -2.488  -0.978   0.029  0.00  0.00    +0.050 A 
ATOM      5  C   LIG    1       -1.804  -0.278  -0.977  0.00  0.00    +0.014 A 
ATOM      6  C   LIG    1       -2.378  -0.147  -2.239  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1       -3.647  -0.689  -2.469  0.00  0.00    +0.016 A 
ATOM      8  C   LIG    1       -4.339  -1.344  -1.445  0.00  0.00    +0.003 A 
ATOM      9 BR   LIG    1       -1.536   0.731  -3.688  0.00  0.00    -0.050 Br
ATOM     10  C   LIG    1       -0.495   0.256  -0.411  0.00  0.00    +0.128 C 
ATOM     11  C   LIG    1       -0.410   1.815  -0.369  0.00  0.00    +0.051 C 
ATOM     12  C   LIG    1        0.942   2.373   0.133  0.00  0.00    +0.043 C 
ATOM     13  C   LIG    1        2.142   1.882  -0.679  0.00  0.00    +0.136 C 
ATOM     14  C   LIG    1        2.331   0.358  -0.559  0.00  0.00    +0.147 C 
ATOM     15  S   LIG    1        0.926  -0.570  -1.289  0.00  0.00    -0.125 S 
ATOM     16  C   LIG    1       -3.763  -1.486  -0.183  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -0.511  -0.338   1.029  0.00  0.00    +0.247 C 
ATOM     18  O   LIG    1        0.419  -0.262   1.825  0.00  0.00    -0.273 OA
ATOM     19  O   LIG    1       -1.783  -1.239   3.496  0.00  0.00    -0.275 OA
ENDROOT
BRANCH  11  20
ATOM     20  C   LIG    1       -1.579   2.470   0.379  0.00  0.00    -0.042 A 
ATOM     21  C   LIG    1       -2.633   3.039  -0.356  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1       -3.730   3.613   0.289  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -3.790   3.630   1.680  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -2.750   3.081   2.424  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -1.650   2.509   1.780  0.00  0.00    +0.004 A 
ENDBRANCH  11  20
BRANCH  13  26
ATOM     26  O   LIG    1        1.964   2.310  -2.033  0.00  0.00    -0.390 OA
ATOM     27  H   LIG    1        2.728   1.956  -2.539  0.00  0.00    +0.210 HD
ENDBRANCH  13  26
BRANCH  14  28
ATOM     28  C   LIG    1        3.613  -0.073  -1.270  0.00  0.00    +0.178 C 
ATOM     29  O   LIG    1        4.085   0.595  -2.195  0.00  0.00    -0.291 OA
BRANCH  28  30
ATOM     30  C   LIG    1        4.322  -1.326  -0.847  0.00  0.00    +0.019 A 
ATOM     31  C   LIG    1        5.518  -1.657  -1.503  0.00  0.00    +0.011 A 
ATOM     32  C   LIG    1        6.229  -2.806  -1.150  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        5.752  -3.635  -0.138  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        4.565  -3.318   0.519  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1        3.850  -2.168   0.168  0.00  0.00    +0.011 A 
ENDBRANCH  28  30
ENDBRANCH  14  28
TORSDOF 4