REMARK  Name = BDB003533
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.466   0.378   1.006  0.00  0.00    -0.282 N 
ATOM      2  H   LIG    1       -1.659   1.375   1.041  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.171  -0.046   1.211  0.00  0.00    +0.219 C 
ATOM      4  O   LIG    1        0.225  -1.207   1.206  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -3.813   0.305   0.489  0.00  0.00    +0.141 A 
ATOM      6  C   LIG    1       -2.601  -0.399   0.680  0.00  0.00    +0.078 A 
ATOM      7  C   LIG    1       -2.572  -1.789   0.536  0.00  0.00    +0.059 A 
ATOM      8  C   LIG    1       -3.749  -2.472   0.204  0.00  0.00    +0.128 A 
ATOM      9  C   LIG    1       -4.952  -1.779   0.015  0.00  0.00    +0.036 A 
ATOM     10  C   LIG    1       -4.981  -0.390   0.159  0.00  0.00    +0.050 A 
BRANCH   8  11
ATOM     11  N   LIG    1       -3.729  -3.933   0.053  0.00  0.00    +0.056 N 
ATOM     12  O   LIG    1       -2.688  -4.535   0.351  0.00  0.00    -0.126 OA
ATOM     13  O   LIG    1       -4.762  -4.481  -0.359  0.00  0.00    -0.126 OA
ENDBRANCH   8  11
BRANCH   5  15
ATOM     14  C   LIG    1       -4.907   2.427   0.389  0.00  0.00    +0.277 C 
ATOM     15  O   LIG    1       -3.732   1.669   0.656  0.00  0.00    -0.493 OA
ENDBRANCH   5  15
ENDBRANCH   1   6
BRANCH   3  16
ATOM     16  C   LIG    1        0.773   1.098   1.537  0.00  0.00    +0.119 C 
BRANCH  16  17
ATOM     17  C   LIG    1        2.193   0.769   1.103  0.00  0.00    +0.181 C 
BRANCH  17  18
ATOM     18  S   LIG    1        2.389   1.025  -0.654  0.00  0.00    -0.003 S 
ATOM     19  O   LIG    1        2.604   2.446  -0.862  0.00  0.00    -0.169 OA
ATOM     20  O   LIG    1        1.334   0.336  -1.370  0.00  0.00    -0.169 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.911   0.187  -1.024  0.00  0.00    +0.088 A 
ATOM     22  C   LIG    1        5.093   0.917  -1.175  0.00  0.00    +0.028 A 
ATOM     23  C   LIG    1        6.279   0.246  -1.476  0.00  0.00    +0.017 A 
ATOM     24  C   LIG    1        6.271  -1.141  -1.633  0.00  0.00    +0.018 A 
ATOM     25 BR   LIG    1        7.880  -2.045  -2.042  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1        5.087  -1.867  -1.496  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        3.898  -1.202  -1.194  0.00  0.00    +0.028 A 
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   3  16
TORSDOF 7