REMARK  Name = BDB039806
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.581   0.770   0.833  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.955   1.973   1.441  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.300   2.719   1.635  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.399  -0.062   0.471  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.898  -1.050  -0.741  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        3.502  -1.253  -0.795  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.661  -0.351  -0.136  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.104   0.752   0.568  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        1.940   1.389   1.074  0.00  0.00    +0.066 A 
ATOM     10  C   LIG    1        0.852   0.642   0.649  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.481   0.970   0.614  0.00  0.00    +0.136 A 
ATOM     12  F   LIG    1        4.983   2.026   1.270  0.00  0.00    -0.205 F 
ATOM     13  O   LIG    1        1.304  -0.423  -0.091  0.00  0.00    -0.450 OA
ATOM     14  C   LIG    1        5.353   0.083  -0.035  0.00  0.00    +0.062 A 
BRANCH   5  16
ATOM     15  C   LIG    1        5.298  -3.181  -1.931  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1        5.791  -1.911  -1.397  0.00  0.00    -0.336 N 
ATOM     17  C   LIG    1        7.202  -1.899  -1.007  0.00  0.00    +0.129 C 
ENDBRANCH   5  16
ENDBRANCH   1  10
BRANCH   2  18
ATOM     18  S   LIG    1       -2.508   2.338   1.908  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.925   1.319   2.841  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.444   3.729   2.314  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -3.425   2.292   0.396  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.517   1.448   0.209  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -5.209   1.470  -1.007  0.00  0.00    +0.048 A 
ATOM     24  C   LIG    1       -4.799   2.317  -2.038  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -3.707   3.163  -1.852  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -3.023   3.157  -0.636  0.00  0.00    +0.032 A 
BRANCH  22  27
ATOM     27  O   LIG    1       -4.986   0.649   1.214  0.00  0.00    -0.487 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.786  -0.755   0.936  0.00  0.00    +0.174 C 
ATOM     29  C   LIG    1       -6.033  -1.578   0.753  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1       -5.250  -1.681   2.029  0.00  0.00    +0.048 C 
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 6