REMARK  Name = BDB049431
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.282   1.689  -0.986  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1        0.570   1.749   0.211  0.00  0.00    +0.048 A 
ATOM      3  C   LIG    1       -0.328   0.730   0.536  0.00  0.00    +0.086 A 
ATOM      4 CL   LIG    1       -1.136   0.820   2.060  0.00  0.00    -0.080 Cl
ATOM      5  C   LIG    1       -0.536  -0.337  -0.347  0.00  0.00    +0.165 A 
ATOM      6  C   LIG    1        0.200  -0.399  -1.536  0.00  0.00    +0.086 A 
ATOM      7 CL   LIG    1        0.022  -1.719  -2.633  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        1.100   0.618  -1.860  0.00  0.00    +0.048 A 
ENDROOT
BRANCH   1   9
ATOM      9  N   LIG    1        2.230   2.706  -1.276  0.00  0.00    -0.216 N 
ATOM     10  H   LIG    1        2.045   3.658  -0.962  0.00  0.00    +0.174 HD
BRANCH   9  12
ATOM     11  O   LIG    1        4.147   1.299  -2.244  0.00  0.00    -0.150 OA
ATOM     12  S   LIG    1        3.881   2.341  -1.279  0.00  0.00    +0.076 S 
ATOM     13  O   LIG    1        4.560   3.618  -1.357  0.00  0.00    -0.150 OA
BRANCH  12  14
ATOM     14  C   LIG    1        4.157   1.695   0.359  0.00  0.00    +0.150 A 
ATOM     15  C   LIG    1        4.070   0.326   0.640  0.00  0.00    +0.158 A 
ATOM     16  C   LIG    1        4.271  -0.124   1.950  0.00  0.00    +0.063 A 
ATOM     17  C   LIG    1        4.615   0.783   2.953  0.00  0.00    +0.021 A 
ATOM     18 BR   LIG    1        4.898   0.166   4.717  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1        4.747   2.140   2.668  0.00  0.00    +0.017 A 
ATOM     20  C   LIG    1        4.518   2.599   1.370  0.00  0.00    +0.033 A 
BRANCH  15  21
ATOM     21  O   LIG    1        3.680  -0.569  -0.315  0.00  0.00    -0.404 OA
BRANCH  21  22
ATOM     22  C   LIG    1        4.739  -1.446  -0.703  0.00  0.00    +0.575 C 
ATOM     23  F   LIG    1        5.901  -0.780  -0.866  0.00  0.00    -0.133 F 
ATOM     24  F   LIG    1        4.409  -2.047  -1.865  0.00  0.00    -0.133 F 
ATOM     25  F   LIG    1        4.909  -2.405   0.234  0.00  0.00    -0.133 F 
ENDBRANCH  21  22
ENDBRANCH  15  21
ENDBRANCH  12  14
ENDBRANCH   9  12
ENDBRANCH   1   9
BRANCH   5  26
ATOM     26  O   LIG    1       -1.387  -1.368  -0.021  0.00  0.00    -0.452 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -2.733  -1.170  -0.214  0.00  0.00    +0.147 A 
ATOM     28  C   LIG    1       -3.586  -1.998   0.507  0.00  0.00    +0.057 A 
ATOM     29  C   LIG    1       -4.975  -1.871   0.367  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -5.466  -0.892  -0.524  0.00  0.00    +0.071 A 
ATOM     31  C   LIG    1       -6.841  -0.762  -0.663  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1       -7.732  -1.569   0.052  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -7.244  -2.532   0.928  0.00  0.00    +0.001 A 
ATOM     34  N   LIG    1       -4.649  -0.095  -1.236  0.00  0.00    -0.251 NA
ATOM     35  C   LIG    1       -5.868  -2.684   1.087  0.00  0.00    +0.010 A 
ATOM     36  C   LIG    1       -3.312  -0.251  -1.076  0.00  0.00    +0.157 A 
ENDBRANCH  26  27
ENDBRANCH   5  26
TORSDOF 7