REMARK  Name = BDB023261
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.557   2.501   0.969  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.190   3.073   0.220  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.045   1.311   1.389  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.480   0.562   2.200  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.315   1.050   0.739  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.900  -0.174   0.956  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.067  -0.208   0.262  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.257   0.987  -0.412  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.418   1.121  -1.181  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.337   0.068  -1.248  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.125  -1.130  -0.548  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.658   2.250  -1.862  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.957  -1.281   0.221  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        2.129   1.794  -0.103  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.056  -2.188  -0.643  0.00  0.00    -0.324 N 
ATOM     16  C   LIG    1        7.461  -2.091  -0.930  0.00  0.00    +0.143 C 
ATOM     17  C   LIG    1        7.589  -3.536  -0.420  0.00  0.00    +0.200 C 
ATOM     18  F   LIG    1        8.658  -3.809   0.365  0.00  0.00    -0.242 F 
ATOM     19  C   LIG    1        6.261  -3.254   0.300  0.00  0.00    +0.143 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  20
ATOM     20  S   LIG    1       -1.958   3.114   1.624  0.00  0.00    +0.078 S 
ATOM     21  O   LIG    1       -2.294   4.237   0.770  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -1.709   3.301   3.035  0.00  0.00    -0.150 OA
BRANCH  20  24
ATOM     23  C   LIG    1       -3.974   1.340   2.312  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -3.158   1.852   1.311  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.263   1.361  -0.005  0.00  0.00    +0.036 A 
ATOM     26  C   LIG    1       -4.168   0.334  -0.341  0.00  0.00    -0.040 A 
ATOM     27  C   LIG    1       -4.981  -0.164   0.689  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -4.895   0.342   1.993  0.00  0.00    +0.048 A 
BRANCH  26  29
ATOM     29  C   LIG    1       -4.249  -0.183  -1.788  0.00  0.00    -0.013 C 
ATOM     30  C   LIG    1       -5.234  -1.359  -1.978  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -2.860  -0.679  -2.247  0.00  0.00    +0.015 C 
ATOM     32  C   LIG    1       -4.713   0.961  -2.716  0.00  0.00    +0.015 C 
ENDBRANCH  26  29
BRANCH  23  34
ATOM     33  C   LIG    1       -3.391   0.959   4.511  0.00  0.00    +0.277 C 
ATOM     34  O   LIG    1       -3.983   1.861   3.573  0.00  0.00    -0.493 OA
ENDBRANCH  23  34
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 6