REMARK  Name = BDB017739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.972  -4.548  -0.150  0.00  0.00    +0.154 C 
ATOM      2  N   LIG    1        1.954  -3.112  -0.167  0.00  0.00    -0.295 N 
ATOM      3  C   LIG    1        0.938  -2.311   0.361  0.00  0.00    +0.070 A 
ATOM      4  C   LIG    1        1.283  -0.970   0.154  0.00  0.00    +0.079 A 
ATOM      5  C   LIG    1        0.453   0.047   0.590  0.00  0.00    +0.057 A 
ATOM      6  C   LIG    1       -0.742  -0.324   1.224  0.00  0.00    +0.107 A 
ATOM      7  C   LIG    1       -1.084  -1.676   1.432  0.00  0.00    +0.030 A 
ATOM      8  N   LIG    1        2.525  -0.950  -0.515  0.00  0.00    -0.237 N 
ATOM      9  C   LIG    1       -0.232  -2.692   0.993  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1        2.961  -2.285  -0.724  0.00  0.00    +0.336 A 
ATOM     11  O   LIG    1        3.975  -2.699  -1.265  0.00  0.00    -0.246 OA
ENDROOT
BRANCH   8  12
ATOM     12  C   LIG    1        3.167   0.204  -0.905  0.00  0.00    +0.205 A 
ATOM     13  S   LIG    1        4.691   0.141  -1.690  0.00  0.00    -0.027 S 
ATOM     14  C   LIG    1        4.668   1.855  -1.763  0.00  0.00    +0.169 A 
ATOM     15  N   LIG    1        3.586   2.393  -1.236  0.00  0.00    -0.139 NA
ATOM     16  N   LIG    1        2.726   1.437  -0.742  0.00  0.00    -0.122 NA
BRANCH  14  17
ATOM     17  C   LIG    1        5.791   2.612  -2.379  0.00  0.00    +0.398 C 
ATOM     18  F   LIG    1        5.956   2.291  -3.692  0.00  0.00    -0.202 F 
ATOM     19  F   LIG    1        6.979   2.341  -1.770  0.00  0.00    -0.202 F 
ENDBRANCH  14  17
ENDBRANCH   8  12
BRANCH   6  20
ATOM     20  S   LIG    1       -1.830   0.956   1.810  0.00  0.00    +0.059 S 
ATOM     21  O   LIG    1       -1.007   2.015   2.350  0.00  0.00    -0.153 OA
ATOM     22  O   LIG    1       -2.877   0.335   2.591  0.00  0.00    -0.153 OA
BRANCH  20  23
ATOM     23  N   LIG    1       -2.457   1.535   0.342  0.00  0.00    -0.184 NA
ATOM     24  H   LIG    1       -2.075   2.469   0.179  0.00  0.00    +0.149 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -3.923   1.454   0.156  0.00  0.00    +0.037 C 
ATOM     26  C   LIG    1       -4.843   2.337   0.964  0.00  0.00    +0.025 C 
ATOM     27  C   LIG    1       -4.622   2.632  -0.488  0.00  0.00    +0.025 C 
ATOM     28  C   LIG    1       -4.404   0.082  -0.246  0.00  0.00    +0.029 C 
ENDBRANCH  23  25
ENDBRANCH  20  23
ENDBRANCH   6  20
TORSDOF 5