REMARK  Name = BDB059604
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.568   0.699  -0.266  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -0.802   0.043  -1.247  0.00  0.00    +0.033 A 
ATOM      3  C   LIG    1        0.388   0.603  -1.712  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1        0.818   1.841  -1.231  0.00  0.00    +0.139 A 
ATOM      5  C   LIG    1        0.068   2.526  -0.286  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -1.119   1.957   0.190  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -2.876   0.098   0.259  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -3.049   0.292   1.784  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -4.053  -0.769   2.233  0.00  0.00    +0.002 C 
ATOM     10  C   LIG    1       -4.016  -1.866   1.175  0.00  0.00    +0.002 C 
ATOM     11  C   LIG    1       -2.946  -1.443   0.171  0.00  0.00    +0.026 C 
BRANCH   7  13
ATOM     12  N   LIG    1       -4.932   1.176  -1.015  0.00  0.00    -0.196 NA
ATOM     13  C   LIG    1       -4.025   0.702  -0.466  0.00  0.00    +0.074 C 
ENDBRANCH   7  13
ENDBRANCH   1   7
BRANCH   3  14
ATOM     14  N   LIG    1        1.223  -0.099  -2.638  0.00  0.00    -0.213 N 
ATOM     15  H   LIG    1        1.889   0.525  -3.104  0.00  0.00    +0.174 HD
BRANCH  14  16
ATOM     16  S   LIG    1        2.011  -1.489  -2.081  0.00  0.00    +0.076 S 
ATOM     17  O   LIG    1        2.987  -1.843  -3.095  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1        1.035  -2.451  -1.616  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1        2.933  -0.924  -0.678  0.00  0.00    +0.151 A 
ATOM     20  C   LIG    1        4.258  -0.503  -0.806  0.00  0.00    +0.143 A 
ATOM     21  C   LIG    1        4.944  -0.033   0.314  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1        4.318  -0.006   1.563  0.00  0.00    +0.019 A 
ATOM     23  C   LIG    1        3.006  -0.461   1.689  0.00  0.00    +0.020 A 
ATOM     24 BR   LIG    1        2.154  -0.422   3.375  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1        2.312  -0.933   0.579  0.00  0.00    +0.047 A 
BRANCH  20  26
ATOM     26  O   LIG    1        4.967  -0.507  -1.973  0.00  0.00    -0.505 OA
ATOM     27  H   LIG    1        4.528  -1.084  -2.637  0.00  0.00    +0.292 HD
ENDBRANCH  20  26
ENDBRANCH  16  19
ENDBRANCH  14  16
ENDBRANCH   3  14
BRANCH   4  28
ATOM     28  O   LIG    1        1.997   2.348  -1.708  0.00  0.00    -0.505 OA
ATOM     29  H   LIG    1        2.162   3.208  -1.284  0.00  0.00    +0.292 HD
ENDBRANCH   4  28
TORSDOF 7