REMARK  Name = BDB039901
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.188   0.080  -0.249  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.990   1.149   0.169  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.613   2.018   0.523  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.658  -1.003  -0.560  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  11
ATOM      5  C   LIG    1        5.795  -0.200  -0.274  0.00  0.00    +0.083 A 
ATOM      6  C   LIG    1        4.557  -0.882  -0.356  0.00  0.00    +0.188 A 
ATOM      7  F   LIG    1        4.523  -2.216  -0.501  0.00  0.00    -0.200 F 
ATOM      8  C   LIG    1        3.371  -0.157  -0.277  0.00  0.00    +0.173 A 
ATOM      9  C   LIG    1        3.328   1.219  -0.125  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1        1.949   1.563  -0.085  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        1.230   0.384  -0.214  0.00  0.00    +0.192 A 
ATOM     12  C   LIG    1        4.542   1.920  -0.062  0.00  0.00    +0.029 A 
ATOM     13  O   LIG    1        2.109  -0.662  -0.334  0.00  0.00    -0.447 OA
ATOM     14  C   LIG    1        5.759   1.207  -0.143  0.00  0.00    +0.042 A 
ATOM     15 BR   LIG    1        7.325   2.295  -0.119  0.00  0.00    -0.048 Br
BRANCH   5  17
ATOM     16  C   LIG    1        7.526  -1.083  -1.690  0.00  0.00    +0.129 C 
ATOM     17  N   LIG    1        6.958  -0.989  -0.349  0.00  0.00    -0.333 N 
ATOM     18  C   LIG    1        7.906  -0.908   0.755  0.00  0.00    +0.129 C 
ENDBRANCH   5  17
ENDBRANCH   1  11
BRANCH   2  19
ATOM     19  S   LIG    1       -2.631   1.223  -0.086  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -3.019   2.503   0.472  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.843   0.911  -1.480  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.349  -0.025   0.959  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1       -4.627  -0.545   0.676  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -5.127  -1.556   1.522  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -4.395  -2.020   2.616  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.147  -1.476   2.897  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.625  -0.478   2.076  0.00  0.00    +0.029 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -5.488  -0.071  -0.416  0.00  0.00    -0.016 A 
ATOM     29  C   LIG    1       -5.675  -0.847  -1.570  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -6.508  -0.405  -2.600  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -7.168   0.817  -2.488  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -6.996   1.597  -1.347  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.163   1.155  -0.316  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 5