REMARK  Name = BDB039803
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.557   1.408   1.993  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.272   0.755   2.712  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.118   1.467   0.768  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.358   2.007  -0.220  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.405   0.798   0.795  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.063   0.634  -0.399  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.229  -0.018  -0.144  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.342  -0.282   1.208  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.487  -0.956   1.634  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.465  -1.332   0.702  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.354  -1.048  -0.675  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        4.660  -1.256   2.929  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.184  -0.379  -1.098  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        2.171   0.247   1.811  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.340  -1.451  -1.589  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        7.671  -1.798  -1.090  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        6.298  -0.935  -2.957  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.147   1.848   2.183  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.248   3.269   1.927  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.559   1.307   3.463  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -2.857  -0.419   0.772  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.029   0.963   0.925  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.901   1.683   0.095  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -4.629   1.031  -0.908  0.00  0.00    -0.043 A 
ATOM     25  C   LIG    1       -4.462  -0.351  -1.055  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -3.587  -1.068  -0.228  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.575   1.784  -1.827  0.00  0.00    +0.013 C 
ATOM     28  C   LIG    1       -4.829   2.818  -2.675  0.00  0.00    +0.012 C 
ATOM     29  C   LIG    1       -6.716   2.439  -1.046  0.00  0.00    +0.012 C 
ENDBRANCH  24  27
BRANCH  21  30
ATOM     30  O   LIG    1       -1.964  -1.042   1.602  0.00  0.00    -0.490 OA
BRANCH  30  32
ATOM     31  C   LIG    1       -0.853  -2.909   2.570  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1       -1.857  -2.463   1.523  0.00  0.00    +0.226 C 
ENDBRANCH  30  32
ENDBRANCH  21  30
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7