REMARK  Name = BDB039819
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.380   0.237   1.948  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -2.532  -0.693   1.576  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.135   0.864   1.823  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.995   2.074   1.935  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.067  -0.061   1.501  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.128   0.465   1.079  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.969  -0.573   0.823  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.337  -1.777   1.077  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.061  -2.956   0.873  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.389  -2.857   0.413  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.030  -1.629   0.139  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.285  -0.455   0.370  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.029  -1.444   1.517  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.362  -1.582  -0.301  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.933  -0.303  -0.720  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.939  -2.768  -0.932  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.811   1.062   2.137  0.00  0.00    +0.081 S 
ATOM     18  O   LIG    1       -4.850   0.101   1.821  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.757   1.676   3.446  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.460   1.980  -0.446  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -3.843   2.285   0.872  0.00  0.00    +0.185 A 
ATOM     22  C   LIG    1       -4.270   3.569   1.199  0.00  0.00    +0.154 A 
ATOM     23  F   LIG    1       -4.694   3.881   2.430  0.00  0.00    -0.203 F 
ATOM     24  C   LIG    1       -4.303   4.572   0.235  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -3.911   4.289  -1.068  0.00  0.00    +0.006 A 
ATOM     26  C   LIG    1       -3.495   2.998  -1.409  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -3.072   0.693  -0.711  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -2.342  -1.111  -2.081  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -2.718   0.359  -2.054  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6