REMARK  Name = BDB045373
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.796   2.046   1.660  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        1.750   0.867   1.337  0.00  0.00    +0.228 C 
ATOM      3  N   LIG    1        2.765   0.027   0.933  0.00  0.00    -0.209 N 
ATOM      4  C   LIG    1        2.250  -1.166   0.456  0.00  0.00    +0.240 C 
ATOM      5  O   LIG    1        2.855  -2.154   0.060  0.00  0.00    -0.274 OA
ATOM      6  C   LIG    1        0.744  -1.063   0.437  0.00  0.00    +0.151 C 
ATOM      7  C   LIG    1        0.456   0.114   1.337  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        4.159   0.363   0.970  0.00  0.00    +0.044 A 
ATOM      9  C   LIG    1        5.128  -0.415   0.311  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1        6.492  -0.086   0.351  0.00  0.00    +0.017 A 
ATOM     11  C   LIG    1        6.915   1.032   1.055  0.00  0.00    +0.018 A 
ATOM     12 BR   LIG    1        8.749   1.479   1.110  0.00  0.00    -0.050 Br
ATOM     13  C   LIG    1        5.987   1.821   1.720  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        4.625   1.487   1.676  0.00  0.00    +0.025 A 
ENDBRANCH   3   8
BRANCH   6  15
ATOM     15  S   LIG    1       -0.039  -2.588   1.027  0.00  0.00    -0.052 S 
BRANCH  15  16
ATOM     16  C   LIG    1       -1.702  -2.268   0.650  0.00  0.00    +0.278 A 
ATOM     17  O   LIG    1       -2.112  -1.266  -0.189  0.00  0.00    -0.411 OA
ATOM     18  C   LIG    1       -3.481  -1.399  -0.154  0.00  0.00    +0.253 A 
ATOM     19  N   LIG    1       -3.860  -2.387   0.631  0.00  0.00    -0.106 NA
ATOM     20  N   LIG    1       -2.710  -2.950   1.146  0.00  0.00    -0.101 NA
BRANCH  18  21
ATOM     21  C   LIG    1       -4.249  -0.456  -0.963  0.00  0.00    +0.080 A 
ATOM     22  C   LIG    1       -5.613  -0.216  -0.730  0.00  0.00    +0.129 A 
ATOM     23  C   LIG    1       -6.336   0.684  -1.520  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -5.703   1.362  -2.559  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.352   1.142  -2.810  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.632   0.242  -2.019  0.00  0.00    +0.017 A 
BRANCH  22  27
ATOM     27  O   LIG    1       -6.254  -0.854   0.296  0.00  0.00    -0.506 OA
ATOM     28  H   LIG    1       -7.200  -0.636   0.283  0.00  0.00    +0.292 HD
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH  15  16
ENDBRANCH   6  15
TORSDOF 5