REMARK  Name = BDB039276
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.027  -1.949   0.830  0.00  0.00    +0.113 A 
ATOM      2  S   LIG    1       -2.618  -2.121   0.204  0.00  0.00    -0.050 S 
ATOM      3  C   LIG    1       -2.942  -0.514   0.740  0.00  0.00    +0.132 A 
ATOM      4  N   LIG    1       -1.907   0.041   1.345  0.00  0.00    -0.141 NA
ATOM      5  N   LIG    1       -0.807  -0.786   1.406  0.00  0.00    -0.145 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -4.244   0.150   0.546  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -5.304  -0.419  -0.174  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1       -6.512   0.265  -0.320  0.00  0.00    +0.136 A 
ATOM      9  F   LIG    1       -7.496  -0.318  -1.016  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -6.710   1.525   0.235  0.00  0.00    +0.090 A 
ATOM     11  C   LIG    1       -5.661   2.106   0.955  0.00  0.00    +0.016 A 
ATOM     12  C   LIG    1       -4.446   1.425   1.106  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1       -8.029   2.213   0.045  0.00  0.00    +0.420 C 
ATOM     14  F   LIG    1       -8.328   2.434  -1.264  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1       -8.081   3.438   0.644  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -9.073   1.509   0.564  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   3   6
BRANCH   1  17
ATOM     17  C   LIG    1       -0.027  -3.052   0.729  0.00  0.00    +0.139 C 
BRANCH  17  18
ATOM     18  S   LIG    1        0.762  -3.129  -0.919  0.00  0.00    -0.118 S 
BRANCH  18  24
ATOM     19  C   LIG    1        5.846  -2.013  -0.173  0.00  0.00    +0.047 C 
ATOM     20  C   LIG    1        4.446  -1.493  -0.345  0.00  0.00    -0.008 A 
ATOM     21  C   LIG    1        4.179  -0.112  -0.328  0.00  0.00    +0.124 A 
ATOM     22  C   LIG    1        2.867   0.337  -0.501  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1        1.824  -0.577  -0.685  0.00  0.00    +0.018 A 
ATOM     24  C   LIG    1        2.075  -1.948  -0.685  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1        3.388  -2.400  -0.527  0.00  0.00    +0.021 A 
BRANCH  21  26
ATOM     26  O   LIG    1        5.267   0.700  -0.140  0.00  0.00    -0.481 OA
BRANCH  26  27
ATOM     27  C   LIG    1        5.027   2.110  -0.089  0.00  0.00    +0.349 C 
BRANCH  27  28
ATOM     28  C   LIG    1        6.354   2.815   0.142  0.00  0.00    +0.343 C 
ATOM     29  O   LIG    1        6.477   4.027   0.232  0.00  0.00    -0.247 OA
BRANCH  28  30
ATOM     30  O   LIG    1        7.405   1.963   0.241  0.00  0.00    -0.478 OA
ATOM     31  H   LIG    1        7.083   1.040   0.140  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  18  24
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 9