REMARK  Name = BDB029836
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.455   0.040  -1.131  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        1.101  -0.873  -0.833  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        2.763   0.413  -0.879  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        3.113   1.592  -0.913  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.744  -0.656  -0.554  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        3.392  -2.003  -0.479  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        2.122  -2.385  -0.695  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        4.353  -2.965  -0.174  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        3.921  -4.630  -0.082  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        5.676  -2.588   0.060  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        6.054  -1.239  -0.006  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        5.078  -0.281  -0.316  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        7.441  -0.878   0.245  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        8.422  -1.813   0.494  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        9.529  -1.129   0.673  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        9.305   0.210   0.553  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       10.296   1.247   0.693  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        7.978   0.392   0.279  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.425   1.176  -1.112  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.912   2.088  -1.097  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -0.654   1.095   0.209  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -0.227   2.096   1.161  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.780  -0.299   0.577  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.166   1.656  -0.572  0.00  0.00    +0.191 C 
BRANCH  24  27
ATOM     25  N   LIG    1       -4.982   0.289  -0.612  0.00  0.00    -0.181 NA
ATOM     26  C   LIG    1       -4.010   0.256   0.490  0.00  0.00    +0.114 C 
ATOM     27  C   LIG    1       -3.342   1.637   0.414  0.00  0.00    +0.029 C 
ATOM     28  C   LIG    1       -4.497   2.522  -0.061  0.00  0.00    +0.023 C 
ATOM     29  C   LIG    1       -5.246   1.656  -1.068  0.00  0.00    +0.109 C 
BRANCH  25  30
ATOM     30  S   LIG    1       -6.015  -0.969  -0.943  0.00  0.00    +0.034 S 
ATOM     31  O   LIG    1       -5.419  -2.178  -0.416  0.00  0.00    -0.158 OA
ATOM     32  O   LIG    1       -6.357  -0.855  -2.346  0.00  0.00    -0.158 OA
BRANCH  30  34
ATOM     33  C   LIG    1       -8.530  -1.733  -0.212  0.00  0.00    +0.033 C 
ATOM     34  C   LIG    1       -7.519  -0.606  -0.001  0.00  0.00    +0.142 C 
ATOM     35  C   LIG    1       -7.258  -0.400   1.483  0.00  0.00    +0.033 C 
ENDBRANCH  30  34
ENDBRANCH  25  30
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8