REMARK  Name = BDB037227
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.262   1.766  -0.461  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1       -0.935   2.396   0.265  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.645   0.519  -0.669  0.00  0.00    +0.281 C 
ATOM      4  O   LIG    1       -1.219  -0.426  -1.189  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.777   0.418  -0.193  0.00  0.00    +0.131 A 
ATOM      6  N   LIG    1        1.215  -0.840   0.067  0.00  0.00    -0.208 NA
ATOM      7  C   LIG    1        2.482  -0.984   0.505  0.00  0.00    +0.220 A 
ATOM      8  C   LIG    1        3.349   0.081   0.727  0.00  0.00    +0.035 A 
ATOM      9  C   LIG    1        2.875   1.368   0.444  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        1.575   1.545  -0.022  0.00  0.00    +0.033 A 
BRANCH   7  11
ATOM     11  O   LIG    1        2.958  -2.254   0.763  0.00  0.00    -0.479 OA
ATOM     12  C   LIG    1        2.030  -3.284   0.432  0.00  0.00    +0.279 C 
ENDBRANCH   7  11
BRANCH   8  13
ATOM     13  C   LIG    1        4.761  -0.128   1.202  0.00  0.00    +0.184 C 
BRANCH  13  14
ATOM     14  N   LIG    1        5.695  -0.111   0.086  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        6.284   1.048  -0.283  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        7.066   0.691  -1.305  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        6.989  -0.685  -1.586  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.097  -1.180  -0.665  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.850   2.093  -0.865  0.00  0.00    +0.082 S 
ATOM     20  O   LIG    1       -2.922   2.030  -2.308  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.175   3.322  -0.167  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.715   0.044  -0.816  0.00  0.00    +0.151 A 
ATOM     23  C   LIG    1       -3.781   0.799  -0.101  0.00  0.00    +0.191 A 
ATOM     24  C   LIG    1       -3.580   0.531   1.263  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1       -4.265  -0.517   1.887  0.00  0.00    +0.063 A 
ATOM     26  C   LIG    1       -5.193  -1.260   1.163  0.00  0.00    +0.025 A 
ATOM     27 BR   LIG    1       -6.143  -2.656   2.012  0.00  0.00    -0.050 Br
ATOM     28  C   LIG    1       -5.435  -0.974  -0.177  0.00  0.00    +0.063 A 
BRANCH  22  30
ATOM     29  C   LIG    1       -4.463  -0.618  -3.009  0.00  0.00    +0.277 C 
ATOM     30  O   LIG    1       -5.042   0.333  -2.111  0.00  0.00    -0.493 OA
ENDBRANCH  22  30
BRANCH  24  31
ATOM     31  O   LIG    1       -2.662   1.250   1.989  0.00  0.00    -0.493 OA
ATOM     32  C   LIG    1       -3.306   2.051   2.984  0.00  0.00    +0.277 C 
ENDBRANCH  24  31
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 8