REMARK  Name = BDB039849
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.515   1.192  -1.461  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        3.513   0.336  -0.947  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        4.389   0.517  -1.441  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.850   2.073  -2.240  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -3.396   1.193  -0.604  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.252   1.880  -1.056  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.012   1.242  -0.977  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -0.824  -0.040  -0.491  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.568  -0.293  -0.593  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.153   0.848  -1.118  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -1.948  -0.751  -0.058  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        0.176   1.778  -1.366  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.207  -0.123  -0.127  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -4.817   3.154  -1.103  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -4.678   1.765  -0.667  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.680   1.312   0.299  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.887   0.390   0.689  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        5.281   0.749   0.797  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.859   1.130   1.384  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.746  -1.298   1.172  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1        4.508  -2.252   0.507  0.00  0.00    +0.188 A 
ATOM     22  F   LIG    1        5.321  -1.904  -0.500  0.00  0.00    -0.200 F 
ATOM     23  C   LIG    1        4.413  -3.588   0.876  0.00  0.00    +0.195 A 
ATOM     24  F   LIG    1        5.135  -4.513   0.230  0.00  0.00    -0.199 F 
ATOM     25  C   LIG    1        3.561  -3.965   1.907  0.00  0.00    +0.161 A 
ATOM     26  F   LIG    1        3.461  -5.252   2.261  0.00  0.00    -0.202 F 
ATOM     27  C   LIG    1        2.795  -3.014   2.580  0.00  0.00    +0.043 A 
ATOM     28  C   LIG    1        2.886  -1.669   2.214  0.00  0.00    +0.035 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4