REMARK  Name = BDB023131
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.791  -0.817   0.576  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -0.386   0.021  -0.215  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -1.255   0.831  -0.955  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -0.936   1.577  -1.559  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.014   0.320  -0.447  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.937  -0.295   0.363  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.173   0.120  -0.021  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.070   1.008  -1.079  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.256   1.539  -1.598  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.487   1.166  -1.049  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.564   0.256   0.016  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.223   2.409  -2.617  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.379  -0.277   0.555  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.682   1.132  -1.351  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.817  -0.099   0.565  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.139  -1.297   1.289  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.610  -0.938   1.060  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        8.093  -0.075  -0.095  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  S   LIG    1       -2.877   0.512  -1.139  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -3.355   1.573  -2.002  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.981  -0.877  -1.521  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.613   0.787   0.457  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1       -4.841   0.184   0.793  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -5.354   0.413   2.085  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -4.683   1.223   3.004  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.486   1.833   2.646  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.952   1.621   1.376  0.00  0.00    +0.029 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -5.641  -0.629  -0.132  0.00  0.00    -0.016 A 
ATOM     29  C   LIG    1       -5.713  -2.023   0.015  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -6.489  -2.794  -0.853  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -7.207  -2.181  -1.878  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.149  -0.798  -2.036  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.374  -0.027  -1.168  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 5