REMARK  Name = BDB023386
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.614   0.183  -2.324  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -0.252   0.142  -1.161  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -1.146  -0.004  -0.095  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -0.808   0.055   0.863  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.132   0.127  -0.731  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.061   0.767  -1.511  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.273   0.617  -0.909  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.152  -0.149   0.240  0.00  0.00    +0.063 A 
ATOM      9  C   LIG    1        4.312  -0.441   0.974  0.00  0.00    +0.138 A 
ATOM     10  C   LIG    1        5.535   0.104   0.545  0.00  0.00    +0.050 A 
ATOM     11  C   LIG    1        5.640   0.900  -0.612  0.00  0.00    -0.037 A 
ATOM     12  C   LIG    1        4.477   1.146  -1.369  0.00  0.00    +0.051 A 
ATOM     13  C   LIG    1        1.769  -0.454   0.355  0.00  0.00    +0.067 A 
BRANCH  11  14
ATOM     14  C   LIG    1        6.973   1.465  -1.052  0.00  0.00    +0.019 C 
ATOM     15  C   LIG    1        7.820   2.265  -0.084  0.00  0.00    +0.009 C 
ATOM     16  C   LIG    1        7.135   2.962  -1.223  0.00  0.00    +0.009 C 
ENDBRANCH  11  14
BRANCH   9  17
ATOM     17  O   LIG    1        4.200  -1.192   2.111  0.00  0.00    -0.434 OA
BRANCH  17  18
ATOM     18  C   LIG    1        5.106  -2.285   2.132  0.00  0.00    +0.541 C 
ATOM     19  F   LIG    1        6.238  -1.890   2.765  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1        4.545  -3.251   2.902  0.00  0.00    -0.166 F 
ENDBRANCH  17  18
ENDBRANCH   9  17
ENDBRANCH   2   5
BRANCH   3  21
ATOM     21  S   LIG    1       -2.751   0.439  -0.146  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1       -2.950   1.448  -1.162  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -3.027   0.702   1.253  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.649  -1.027  -0.614  0.00  0.00    +0.116 A 
ATOM     25  C   LIG    1       -5.017  -1.143  -0.288  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -5.665  -2.352  -0.605  0.00  0.00    +0.010 A 
ATOM     27  C   LIG    1       -4.991  -3.400  -1.238  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -3.651  -3.260  -1.574  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -2.977  -2.078  -1.263  0.00  0.00    +0.029 A 
BRANCH  25  30
ATOM     30  C   LIG    1       -5.817  -0.075   0.332  0.00  0.00    -0.016 A 
ATOM     31  C   LIG    1       -6.260  -0.190   1.661  0.00  0.00    +0.008 A 
ATOM     32  C   LIG    1       -7.037   0.814   2.245  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -7.385   1.944   1.507  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -6.958   2.071   0.186  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1       -6.184   1.066  -0.398  0.00  0.00    +0.008 A 
ENDBRANCH  25  30
ENDBRANCH  21  24
ENDBRANCH   3  21
TORSDOF 7