REMARK  Name = BDB029828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.554   2.630  -0.711  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        1.137   3.732   0.024  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.613   3.940   0.904  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.843   2.084  -1.551  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        4.653   0.454  -0.976  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.377   1.006  -1.187  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.919   2.100  -0.434  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        3.754   2.641   0.541  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        3.344   3.682   1.285  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        5.022   2.104   0.760  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        6.054   2.776   1.966  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        5.473   1.018   0.009  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1        7.223  -3.301  -2.975  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1        6.208  -2.329  -2.658  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1        6.286  -1.349  -1.707  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1        5.081  -0.680  -1.781  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1        4.289  -1.242  -2.757  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1        4.992  -2.228  -3.265  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -0.341   4.033   0.012  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.619   5.011  -0.111  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.296   3.209   1.143  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -2.271   4.171   1.612  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.404   2.531   2.061  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.116   2.011   0.098  0.00  0.00    +0.191 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.191   1.240   0.850  0.00  0.00    +0.030 C 
ATOM     26  C   LIG    1       -3.986   0.317  -0.072  0.00  0.00    +0.113 C 
ATOM     27  N   LIG    1       -4.476  -0.735   0.801  0.00  0.00    -0.301 N 
ATOM     28  C   LIG    1       -5.435  -1.628   0.379  0.00  0.00    +0.218 C 
ATOM     29  O   LIG    1       -5.902  -1.595  -0.761  0.00  0.00    -0.276 OA
ATOM     30  C   LIG    1       -3.817  -0.704   2.097  0.00  0.00    +0.108 C 
ATOM     31  C   LIG    1       -2.657   0.263   1.905  0.00  0.00    +0.025 C 
BRANCH  28  32
ATOM     32  C   LIG    1       -5.867  -2.676   1.388  0.00  0.00    +0.123 C 
BRANCH  32  33
ATOM     33  C   LIG    1       -7.067  -3.467   0.888  0.00  0.00    +0.165 C 
BRANCH  33  34
ATOM     34  O   LIG    1       -6.702  -4.300  -0.207  0.00  0.00    -0.395 OA
ATOM     35  H   LIG    1       -6.475  -3.691  -0.940  0.00  0.00    +0.209 HD
ENDBRANCH  33  34
ENDBRANCH  32  33
ENDBRANCH  28  32
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 9