REMARK  Name = BDB023339
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.291  -0.935   0.965  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.240  -0.460   1.689  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.361  -1.389  -0.181  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.206  -1.920  -1.123  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.784  -1.129  -0.134  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.318  -0.490   0.959  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.658  -0.374   0.743  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.998  -0.927  -0.482  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        5.344  -0.883  -0.862  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        6.291  -0.300  -0.013  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.922   0.241   1.228  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        5.739  -1.392  -2.038  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.571   0.215   1.617  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        2.788  -1.411  -1.042  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.892   0.835   2.065  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        8.302   0.560   2.095  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.329   1.288   3.442  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.826   0.997   3.491  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.901  -1.112   1.288  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.244  -2.513   1.211  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.112  -0.391   2.530  0.00  0.00    -0.150 OA
BRANCH  19  24
ATOM     22  C   LIG    1       -3.246   2.062  -0.832  0.00  0.00    -0.043 A 
ATOM     23  C   LIG    1       -2.646   1.238   0.133  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -2.689  -0.164   0.016  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.367  -0.747  -1.051  0.00  0.00    +0.147 A 
ATOM     26  C   LIG    1       -3.946   0.064  -2.028  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1       -3.891   1.456  -1.919  0.00  0.00    +0.007 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -4.575   4.189  -0.562  0.00  0.00    +0.012 C 
ATOM     29  C   LIG    1       -3.179   3.572  -0.684  0.00  0.00    +0.013 C 
ATOM     30  C   LIG    1       -2.397   4.214  -1.833  0.00  0.00    +0.012 C 
ENDBRANCH  22  29
BRANCH  25  31
ATOM     31  O   LIG    1       -3.437  -2.099  -1.233  0.00  0.00    -0.487 OA
BRANCH  31  32
ATOM     32  C   LIG    1       -4.647  -2.716  -0.734  0.00  0.00    +0.174 C 
ATOM     33  C   LIG    1       -5.847  -2.791  -1.713  0.00  0.00    +0.045 C 
ATOM     34  C   LIG    1       -6.135  -4.196  -1.152  0.00  0.00    +0.007 C 
ATOM     35  C   LIG    1       -4.648  -4.266  -0.759  0.00  0.00    +0.045 C 
ENDBRANCH  31  32
ENDBRANCH  25  31
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 7