REMARK  Name = BDB003630
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.130  -0.019  -1.002  0.00  0.00    -0.174 NA
ATOM      2  C   LIG    1        1.825  -1.216  -1.863  0.00  0.00    +0.128 C 
ATOM      3  C   LIG    1        1.103  -0.784  -3.154  0.00  0.00    +0.123 C 
ATOM      4  N   LIG    1       -0.148  -0.061  -2.834  0.00  0.00    -0.311 N 
ATOM      5  C   LIG    1        0.129   1.123  -1.987  0.00  0.00    +0.123 C 
ATOM      6  C   LIG    1        0.864   0.738  -0.691  0.00  0.00    +0.128 C 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -1.299  -0.805  -2.590  0.00  0.00    +0.142 A 
ATOM      8  N   LIG    1       -1.851  -0.752  -1.406  0.00  0.00    -0.148 NA
ATOM      9  N   LIG    1       -2.982  -1.515  -1.263  0.00  0.00    -0.191 N 
ATOM     10  C   LIG    1       -3.598  -2.273  -2.236  0.00  0.00    +0.178 A 
ATOM     11  N   LIG    1       -4.693  -2.814  -1.757  0.00  0.00    -0.128 NA
ATOM     12  N   LIG    1       -4.804  -2.429  -0.441  0.00  0.00    -0.127 NA
ATOM     13  C   LIG    1       -2.990  -2.324  -3.503  0.00  0.00    +0.053 A 
ATOM     14  C   LIG    1       -3.756  -1.680  -0.128  0.00  0.00    +0.185 A 
ATOM     15  C   LIG    1       -1.866  -1.629  -3.710  0.00  0.00    +0.049 A 
BRANCH  14  16
ATOM     16  C   LIG    1       -3.481  -1.105   1.190  0.00  0.00    +0.021 A 
ATOM     17  C   LIG    1       -2.179  -1.006   1.702  0.00  0.00    +0.011 A 
ATOM     18  C   LIG    1       -1.948  -0.467   2.970  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -3.018  -0.026   3.746  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -4.319  -0.132   3.258  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -4.549  -0.674   1.991  0.00  0.00    +0.011 A 
ENDBRANCH  14  16
ENDBRANCH   4   7
BRANCH   1  23
ATOM     22  O   LIG    1        4.244  -1.124  -0.079  0.00  0.00    -0.153 OA
ATOM     23  S   LIG    1        3.054  -0.439   0.376  0.00  0.00    +0.061 S 
ATOM     24  O   LIG    1        2.155  -1.046   1.334  0.00  0.00    -0.153 OA
BRANCH  23  25
ATOM     25  C   LIG    1        3.564   1.144   1.000  0.00  0.00    +0.106 A 
ATOM     26  C   LIG    1        3.091   1.598   2.235  0.00  0.00    +0.029 A 
ATOM     27  C   LIG    1        3.502   2.845   2.709  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        4.384   3.619   1.952  0.00  0.00    +0.018 A 
ATOM     29 BR   LIG    1        4.937   5.307   2.599  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        4.862   3.159   0.724  0.00  0.00    +0.017 A 
ATOM     31  C   LIG    1        4.454   1.914   0.244  0.00  0.00    +0.029 A 
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 4