REMARK  Name = BDB039753
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.328  -1.862  -0.947  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.693  -2.488  -1.424  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.894  -0.841  -0.095  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.658   0.003   0.351  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.534  -0.868   0.150  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.086   0.207   0.800  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.421  -0.022   0.921  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.751  -1.241   0.356  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.090  -1.645   0.397  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.031  -0.787   1.001  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.697   0.465   1.563  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.339   0.839   1.526  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.534  -1.784  -0.136  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.670   1.275   2.169  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.303   2.617   2.621  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.068   1.104   1.775  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.928  -2.185  -1.270  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.888  -3.179  -2.324  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.556  -2.469  -0.001  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.738  -0.103  -1.610  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.534  -0.692  -2.007  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -2.753  -0.106  -3.018  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -3.177   1.075  -3.618  0.00  0.00    +0.020 A 
ATOM     24 BR   LIG    1       -2.123   1.870  -4.970  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1       -4.377   1.667  -3.237  0.00  0.00    +0.019 A 
ATOM     26  C   LIG    1       -5.161   1.071  -2.246  0.00  0.00    +0.049 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -5.528  -0.736  -0.695  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -4.952   0.501   1.343  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -6.039   0.072   0.371  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6