REMARK  Name = BDB001801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.843   0.606  -0.041  0.00  0.00    +0.196 C 
ATOM      2  N   LIG    1       -1.852   1.330  -0.433  0.00  0.00    -0.066 NA
ENDROOT
BRANCH   1   6
ATOM      3  N   LIG    1       -0.809  -1.804   0.464  0.00  0.00    -0.324 N 
ATOM      4  H   LIG    1       -0.750  -2.540   1.156  0.00  0.00    +0.145 HD
ATOM      5  H   LIG    1       -0.259  -1.931  -0.379  0.00  0.00    +0.145 HD
ATOM      6  C   LIG    1       -0.996  -0.537   0.958  0.00  0.00    +0.266 C 
ATOM      7  O   LIG    1       -1.297  -0.318   2.121  0.00  0.00    -0.269 OA
ENDBRANCH   1   6
BRANCH   1   8
ATOM      8  C   LIG    1        0.503   0.812  -0.530  0.00  0.00    +0.135 A 
ATOM      9  S   LIG    1        0.911   2.174  -1.490  0.00  0.00    -0.073 S 
ATOM     10  C   LIG    1        2.527   1.609  -1.589  0.00  0.00    +0.075 A 
ATOM     11  C   LIG    1        2.658   0.416  -0.905  0.00  0.00    +0.079 A 
ATOM     12  N   LIG    1        1.490  -0.032  -0.300  0.00  0.00    -0.237 NA
BRANCH  11  13
ATOM     13  C   LIG    1        3.902  -0.338  -0.782  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1        4.934  -0.231  -1.726  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        6.112  -0.972  -1.581  0.00  0.00    +0.016 A 
ATOM     16  C   LIG    1        6.264  -1.827  -0.491  0.00  0.00    +0.018 A 
ATOM     17 BR   LIG    1        7.855  -2.828  -0.297  0.00  0.00    -0.050 Br
ATOM     18  C   LIG    1        5.248  -1.951   0.453  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        4.072  -1.211   0.304  0.00  0.00    +0.011 A 
ENDBRANCH  11  13
ENDBRANCH   1   8
BRANCH   2  20
ATOM     20  O   LIG    1       -3.045   0.934   0.207  0.00  0.00    -0.308 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -4.118   1.674  -0.240  0.00  0.00    +0.401 C 
ATOM     22  O   LIG    1       -4.082   2.517  -1.130  0.00  0.00    -0.239 OA
BRANCH  21  23
ATOM     23  C   LIG    1       -5.291   1.281   0.509  0.00  0.00    +0.213 A 
ATOM     24  O   LIG    1       -6.498   1.843   0.177  0.00  0.00    -0.456 OA
ATOM     25  C   LIG    1       -7.433   1.324   1.011  0.00  0.00    +0.196 A 
ATOM     26  C   LIG    1       -6.859   0.433   1.885  0.00  0.00    +0.042 A 
ATOM     27  C   LIG    1       -5.480   0.403   1.565  0.00  0.00    +0.056 A 
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 6