REMARK  Name = BDB029927
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.615   1.339  -1.734  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        0.891   1.287  -2.917  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.153   0.594  -3.620  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        1.178   1.856  -0.708  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        5.029   0.234  -0.494  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.743   0.798  -0.563  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.970   0.719  -1.734  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        3.498   0.062  -2.844  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        2.783  -0.039  -3.977  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        4.772  -0.502  -2.789  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        5.424  -1.312  -4.163  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        5.537  -0.419  -1.624  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1        8.560  -0.030   2.992  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1        7.339   0.227   2.273  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1        7.072  -0.112   0.975  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1        5.790   0.343   0.742  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1        5.289   0.944   1.875  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1        6.241   0.859   2.775  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -0.587   1.577  -2.822  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.998   2.150  -3.565  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.586   0.294  -2.349  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -0.771  -0.899  -2.244  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -2.735   0.336  -3.226  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.080   0.820  -0.714  0.00  0.00    +0.192 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.033  -0.205  -0.122  0.00  0.00    +0.043 C 
ATOM     26  C   LIG    1       -3.590   0.181   1.267  0.00  0.00    +0.115 C 
ATOM     27  N   LIG    1       -4.840   0.650   0.622  0.00  0.00    -0.180 NA
ATOM     28  C   LIG    1       -4.506  -0.133  -0.596  0.00  0.00    +0.115 C 
BRANCH  27  29
ATOM     29  S   LIG    1       -6.349   0.809   1.341  0.00  0.00    +0.035 S 
ATOM     30  O   LIG    1       -7.271   1.273   0.327  0.00  0.00    -0.158 OA
ATOM     31  O   LIG    1       -6.165   1.530   2.583  0.00  0.00    -0.158 OA
BRANCH  29  32
ATOM     32  C   LIG    1       -6.856  -0.869   1.836  0.00  0.00    +0.148 C 
ATOM     33  C   LIG    1       -7.585  -1.661   0.785  0.00  0.00    +0.029 C 
ATOM     34  C   LIG    1       -8.346  -1.058   1.936  0.00  0.00    +0.029 C 
ENDBRANCH  29  32
ENDBRANCH  27  29
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 8