REMARK  Name = BDB039894
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.166   0.274   0.081  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.007   0.301   1.200  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.661   0.309   2.150  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.600   0.167  -1.056  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  12
ATOM      5  C   LIG    1        5.806   0.155  -0.058  0.00  0.00    +0.068 A 
ATOM      6  C   LIG    1        5.730   0.457   1.322  0.00  0.00    +0.145 A 
ATOM      7  F   LIG    1        6.846   0.580   2.059  0.00  0.00    -0.204 F 
ATOM      8  C   LIG    1        4.516   0.617   2.010  0.00  0.00    +0.052 A 
ATOM      9  C   LIG    1        3.320   0.477   1.296  0.00  0.00    +0.024 A 
ATOM     10  C   LIG    1        3.394   0.193  -0.057  0.00  0.00    +0.138 A 
ATOM     11  O   LIG    1        2.147   0.103  -0.588  0.00  0.00    -0.450 OA
ATOM     12  C   LIG    1        1.243   0.324   0.420  0.00  0.00    +0.192 A 
ATOM     13  C   LIG    1        1.934   0.561   1.599  0.00  0.00    +0.063 A 
ATOM     14  C   LIG    1        4.588   0.030  -0.760  0.00  0.00    +0.072 A 
BRANCH   5  16
ATOM     15  C   LIG    1        8.251   0.468  -0.145  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1        7.013   0.009  -0.778  0.00  0.00    -0.334 N 
ATOM     17  C   LIG    1        7.139  -1.270  -1.484  0.00  0.00    +0.129 C 
ENDBRANCH   5  16
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  S   LIG    1       -2.644   0.581   1.115  0.00  0.00    +0.075 S 
ATOM     19  O   LIG    1       -3.080   0.557   2.497  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.818   1.752   0.288  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.347  -0.856   0.338  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -4.601  -0.782  -0.301  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -5.088  -1.947  -0.928  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -4.368  -3.142  -0.908  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -3.146  -3.205  -0.250  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -2.635  -2.068   0.377  0.00  0.00    +0.029 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -5.450   0.416  -0.315  0.00  0.00    -0.016 A 
ATOM     28  C   LIG    1       -5.587   1.185  -1.481  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -6.409   2.313  -1.500  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -7.109   2.686  -0.354  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -6.987   1.931   0.811  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -6.165   0.802   0.830  0.00  0.00    +0.008 A 
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 5