REMARK  Name = BDB029899
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.396   0.383   1.902  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1        1.514  -0.757   1.454  0.00  0.00    +0.262 C 
ATOM      3  N   LIG    1        0.670  -1.779   1.837  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1        0.623  -2.682   1.361  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        2.574  -1.065   0.458  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        2.712  -2.321  -0.130  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        1.869  -3.316   0.191  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        3.722  -2.551  -1.060  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        3.895  -4.101  -1.791  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        4.606  -1.529  -1.412  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        4.497  -0.254  -0.833  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        3.467  -0.038   0.099  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        5.433   0.815  -1.224  0.00  0.00    +0.091 C 
ATOM     14  N   LIG    1        6.209   0.716  -2.356  0.00  0.00    -0.154 NA
ATOM     15  N   LIG    1        6.940   1.738  -2.483  0.00  0.00    -0.183 NA
ATOM     16  C   LIG    1        6.693   2.669  -1.358  0.00  0.00    +0.195 C 
ATOM     17  C   LIG    1        5.666   1.954  -0.568  0.00  0.00    +0.028 C 
ENDBRANCH  11  13
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  N   LIG    1       -0.489  -1.433   2.729  0.00  0.00    -0.112 NA
ATOM     19  H   LIG    1       -0.320  -0.646   3.368  0.00  0.00    +0.171 HD
BRANCH  18  20
ATOM     20  S   LIG    1       -2.024  -1.357   1.992  0.00  0.00    +0.045 S 
ATOM     21  O   LIG    1       -2.979  -1.223   3.070  0.00  0.00    -0.157 OA
ATOM     22  O   LIG    1       -2.080  -2.450   1.045  0.00  0.00    -0.157 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -1.907   0.200   1.111  0.00  0.00    +0.190 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.144   0.616   0.301  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1       -4.450   0.637   1.099  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1       -5.580   1.312   0.314  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1       -5.461   1.137  -1.202  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1       -4.731  -0.146  -1.570  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1       -3.307  -0.182  -1.008  0.00  0.00    +0.005 C 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 6