REMARK  Name = BDB039727
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.744   1.021   1.516  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        1.945   0.445   1.941  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.123  -0.548   1.866  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.603   2.230   1.410  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.207  -1.728  -0.366  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.503  -0.521  -0.201  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.237  -0.571   0.384  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.627  -1.730   0.829  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.368  -1.330   1.353  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.277   0.044   1.191  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.321  -2.938   0.692  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.428   0.500   0.600  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.597  -2.912   0.100  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.206  -0.526  -1.161  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.494  -1.784  -0.936  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.647  -2.768  -2.013  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.292   1.311   2.367  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        4.354   0.337   2.514  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.946   2.184   3.466  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.663   2.282   0.933  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        4.076   1.668  -0.255  0.00  0.00    +0.157 A 
ATOM     22  C   LIG    1        4.354   2.463  -1.373  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1        4.265   3.854  -1.286  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1        3.881   4.461  -0.091  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        3.577   3.677   1.020  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1        4.109   0.303  -0.334  0.00  0.00    -0.404 OA
BRANCH  26  27
ATOM     27  C   LIG    1        5.375  -0.213  -0.743  0.00  0.00    +0.575 C 
ATOM     28  F   LIG    1        5.505  -0.126  -2.084  0.00  0.00    -0.133 F 
ATOM     29  F   LIG    1        5.433  -1.519  -0.404  0.00  0.00    -0.133 F 
ATOM     30  F   LIG    1        6.399   0.433  -0.149  0.00  0.00    -0.133 F 
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6