REMARK  Name = BDB039908
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.811   0.314  -2.262  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        2.325  -0.193  -2.992  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        2.057   1.070  -1.350  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        2.511   2.005  -0.709  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.681   0.617  -1.254  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -0.201   1.399  -0.552  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -1.416   0.790  -0.590  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.339  -0.390  -1.306  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -2.504  -1.151  -1.446  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -3.691  -0.678  -0.849  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1       -3.767   0.520  -0.107  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1       -2.582   1.275   0.006  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.011  -0.501  -1.731  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1       -4.972   0.956   0.459  0.00  0.00    -0.331 N 
ATOM     15  C   LIG    1       -4.998   2.203   1.226  0.00  0.00    +0.129 C 
BRANCH  14  16
ATOM     16  C   LIG    1       -6.047  -0.004   0.772  0.00  0.00    +0.133 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -5.711  -0.892   1.981  0.00  0.00    +0.178 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -6.763  -1.820   2.268  0.00  0.00    -0.381 OA
ATOM     19  C   LIG    1       -7.803  -1.256   3.055  0.00  0.00    +0.194 C 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1        4.381   0.626  -2.696  0.00  0.00    +0.078 S 
ATOM     21  O   LIG    1        4.406   0.304  -4.111  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        4.852   1.906  -2.228  0.00  0.00    -0.150 OA
BRANCH  20  24
ATOM     23  C   LIG    1        5.190  -0.891  -0.512  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1        5.325  -0.631  -1.876  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1        6.227  -1.383  -2.646  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1        6.968  -2.400  -2.046  0.00  0.00    +0.020 A 
ATOM     27 BR   LIG    1        8.180  -3.413  -3.084  0.00  0.00    -0.050 Br
ATOM     28  C   LIG    1        6.817  -2.682  -0.691  0.00  0.00    +0.019 A 
ATOM     29  C   LIG    1        5.921  -1.933   0.073  0.00  0.00    +0.049 A 
BRANCH  23  30
ATOM     30  O   LIG    1        4.295  -0.227   0.276  0.00  0.00    -0.490 OA
BRANCH  30  32
ATOM     31  C   LIG    1        4.033   1.104   2.246  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1        4.944   0.772   1.079  0.00  0.00    +0.226 C 
ENDBRANCH  30  32
ENDBRANCH  23  30
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 9