REMARK  Name = BDB039834
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.062  -1.897  -1.260  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.395  -2.206  -1.955  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.702  -1.119  -0.154  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.537  -0.622   0.589  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.729  -0.937  -0.021  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.169  -0.025   0.905  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.528  -0.013   0.861  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.986  -0.913  -0.084  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.368  -1.031  -0.266  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.219  -0.231   0.524  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.752   0.677   1.499  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.356   0.789   1.651  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.826  -1.507  -0.649  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.642   1.464   2.248  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.121   2.291   3.336  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.015   0.988   2.424  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.614  -2.404  -1.571  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.543  -3.007  -2.888  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.040  -3.169  -0.423  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.720  -0.667  -1.070  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.527  -0.901  -1.749  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -3.010   0.078  -2.610  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1       -3.682   1.291  -2.776  0.00  0.00    +0.046 A 
ATOM     24 CL   LIG    1       -2.984   2.457  -3.843  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -4.885   1.540  -2.102  0.00  0.00    -0.029 A 
ATOM     26  C   LIG    1       -5.642   2.828  -2.272  0.00  0.00    +0.045 C 
ATOM     27  C   LIG    1       -5.402   0.542  -1.260  0.00  0.00    +0.052 A 
BRANCH  20  29
ATOM     28  C   LIG    1       -5.172  -1.332   1.089  0.00  0.00    +0.277 C 
ATOM     29  O   LIG    1       -5.314  -1.628  -0.302  0.00  0.00    -0.493 OA
ENDBRANCH  20  29
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5