REMARK  Name = BDB000796
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.219  -0.990  -0.274  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1       -0.460  -2.065  -0.851  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1       -1.841  -2.201  -0.676  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1       -2.579  -1.279   0.087  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -1.878  -0.216   0.669  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -0.494  -0.071   0.500  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1        2.226   0.391  -0.405  0.00  0.00    -0.309 N 
ATOM      8  H   LIG    1        1.587   1.169  -0.498  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1        1.690  -0.880  -0.485  0.00  0.00    +0.244 C 
ATOM     10  O   LIG    1        2.350  -1.879  -0.747  0.00  0.00    -0.270 OA
BRANCH   7  11
ATOM     11  C   LIG    1        3.612   0.630  -0.770  0.00  0.00    +0.132 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.188   1.866  -0.076  0.00  0.00    +0.178 C 
BRANCH  12  14
ATOM     13  C   LIG    1        6.518   1.397  -0.157  0.00  0.00    +0.194 C 
ATOM     14  O   LIG    1        5.463   2.243  -0.596  0.00  0.00    -0.381 OA
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH   7  11
ENDBRANCH   1   9
BRANCH   4  15
ATOM     15  N   LIG    1       -3.966  -1.474   0.209  0.00  0.00    -0.294 N 
ATOM     16  H   LIG    1       -4.306  -2.321  -0.230  0.00  0.00    +0.154 HD
BRANCH  15  17
ATOM     17  C   LIG    1       -4.894  -0.715   0.838  0.00  0.00    +0.163 A 
ATOM     18  S   LIG    1       -6.542  -1.266   0.835  0.00  0.00    -0.045 S 
ATOM     19  C   LIG    1       -6.993   0.102   1.725  0.00  0.00    +0.076 A 
ATOM     20 BR   LIG    1       -8.771   0.477   2.292  0.00  0.00    -0.041 Br
ATOM     21  C   LIG    1       -5.908   0.899   1.979  0.00  0.00    +0.136 A 
ATOM     22  N   LIG    1       -4.713   0.427   1.469  0.00  0.00    -0.232 NA
ENDBRANCH  15  17
ENDBRANCH   4  15
TORSDOF 6