REMARK  Name = BDB039845
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.785  -1.842  -0.751  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.236  -2.691  -0.728  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.227  -0.570  -0.586  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.918   0.430  -0.457  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.221  -0.581  -0.539  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.853   0.581  -0.174  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.192   0.349  -0.192  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.447  -0.957  -0.571  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.781  -1.372  -0.642  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.792  -0.441  -0.330  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.532   0.896   0.043  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.180   1.285   0.123  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.178  -1.552  -0.794  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.575   1.780   0.361  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.908   1.514  -0.182  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.267   3.189   0.605  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.405  -2.117  -1.003  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.769  -1.391  -2.197  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.546  -3.558  -0.930  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -5.261  -0.576   0.374  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -4.181  -1.458   0.443  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -3.672  -1.849   1.691  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1       -4.241  -1.344   2.858  0.00  0.00    +0.043 A 
ATOM     24 CL   LIG    1       -3.609  -1.818   4.386  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -5.320  -0.467   2.796  0.00  0.00    +0.024 A 
ATOM     26  C   LIG    1       -5.838  -0.093   1.555  0.00  0.00    +0.049 A 
BRANCH  20  28
ATOM     27  C   LIG    1       -5.526   1.088  -1.197  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -5.851  -0.250  -0.812  0.00  0.00    -0.493 OA
ENDBRANCH  20  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5