REMARK  Name = BDB054345
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.003   0.371   0.640  0.00  0.00    +0.138 A 
ATOM      2  N   LIG    1       -0.074   1.417   0.583  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -0.258   2.523  -0.248  0.00  0.00    +0.260 A 
ATOM      4  O   LIG    1        0.502   3.488  -0.285  0.00  0.00    -0.267 OA
ATOM      5  C   LIG    1       -1.444   2.515  -1.134  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -2.340   1.443  -1.084  0.00  0.00    -0.002 A 
ATOM      7  C   LIG    1       -3.447   1.459  -1.952  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -3.645   2.524  -2.835  0.00  0.00    +0.018 A 
ATOM      9  C   LIG    1       -2.750   3.588  -2.873  0.00  0.00    +0.016 A 
ATOM     10 BR   LIG    1       -5.144   2.519  -3.987  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1       -1.647   3.584  -2.022  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1       -2.118   0.328  -0.130  0.00  0.00    +0.021 A 
ENDROOT
BRANCH  12  13
ATOM     13  C   LIG    1       -3.071  -0.801   0.023  0.00  0.00    -0.015 A 
ATOM     14  C   LIG    1       -4.186  -0.668   0.861  0.00  0.00    +0.008 A 
ATOM     15  C   LIG    1       -5.087  -1.725   1.002  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -4.878  -2.917   0.309  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -3.769  -3.055  -0.526  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -2.868  -2.000  -0.671  0.00  0.00    +0.008 A 
ENDBRANCH  12  13
BRANCH   1  19
ATOM     19  C   LIG    1       -0.800  -0.735   1.625  0.00  0.00    +0.356 C 
ATOM     20  O   LIG    1       -0.244  -1.794   1.383  0.00  0.00    -0.243 OA
BRANCH  19  22
ATOM     21  C   LIG    1       -1.221  -1.343   3.836  0.00  0.00    +0.280 C 
ATOM     22  O   LIG    1       -1.312  -0.343   2.822  0.00  0.00    -0.463 OA
ENDBRANCH  19  22
ENDBRANCH   1  19
BRANCH   2  23
ATOM     23  C   LIG    1        1.153   1.387   1.389  0.00  0.00    +0.160 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.300   0.670   0.702  0.00  0.00    -0.028 A 
ATOM     25  C   LIG    1        2.716  -0.599   1.134  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        3.763  -1.265   0.493  0.00  0.00    +0.027 A 
ATOM     27  C   LIG    1        4.413  -0.652  -0.579  0.00  0.00    +0.088 A 
ATOM     28  C   LIG    1        4.012   0.606  -1.030  0.00  0.00    +0.027 A 
ATOM     29  C   LIG    1        2.964   1.264  -0.385  0.00  0.00    +0.007 A 
BRANCH  27  30
ATOM     30  S   LIG    1        5.741  -1.495  -1.403  0.00  0.00    -0.006 S 
ATOM     31  O   LIG    1        5.619  -2.910  -1.108  0.00  0.00    -0.170 OA
ATOM     32  O   LIG    1        5.778  -1.022  -2.774  0.00  0.00    -0.170 OA
ATOM     33  C   LIG    1        7.183  -0.885  -0.570  0.00  0.00    +0.200 C 
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 6