REMARK  Name = BDB055521
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.203  -0.017  -0.810  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -0.933  -0.927  -0.954  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1       -1.774  -0.368  -2.107  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1       -1.995  -1.239  -3.529  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1       -2.415   0.833  -1.980  0.00  0.00    -0.310 N 
ATOM      6  H   LIG    1       -3.096   1.023  -2.711  0.00  0.00    +0.152 HD
ATOM      7  C   LIG    1       -2.341   1.729  -0.899  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -1.237   1.871  -0.038  0.00  0.00    +0.061 A 
ATOM      9  C   LIG    1       -1.303   2.785   1.032  0.00  0.00    +0.056 A 
ATOM     10  C   LIG    1       -2.446   3.547   1.230  0.00  0.00    +0.159 A 
ATOM     11  C   LIG    1       -3.518   3.435   0.359  0.00  0.00    +0.160 A 
ATOM     12  F   LIG    1       -4.615   4.182   0.537  0.00  0.00    -0.202 F 
ATOM     13  F   LIG    1       -2.494   4.410   2.253  0.00  0.00    -0.202 F 
ATOM     14  C   LIG    1       -3.468   2.543  -0.708  0.00  0.00    +0.065 A 
ATOM     15  C   LIG    1        0.096   1.259  -0.280  0.00  0.00    +0.250 C 
ATOM     16  O   LIG    1        1.083   1.945  -0.015  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  17
ATOM     17  C   LIG    1       -1.699  -1.231   0.340  0.00  0.00    -0.021 A 
ATOM     18  C   LIG    1       -3.044  -1.646   0.305  0.00  0.00    +0.007 A 
ATOM     19  C   LIG    1       -3.735  -1.955   1.482  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -3.086  -1.876   2.709  0.00  0.00    +0.041 A 
ATOM     21 CL   LIG    1       -3.937  -2.257   4.154  0.00  0.00    -0.084 Cl
ATOM     22  C   LIG    1       -1.749  -1.500   2.770  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -1.059  -1.191   1.594  0.00  0.00    +0.007 A 
ENDBRANCH   2  17
BRANCH   1  24
ATOM     24  C   LIG    1        1.537  -0.505  -1.234  0.00  0.00    +0.216 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.368  -1.011  -0.057  0.00  0.00    -0.016 A 
ATOM     26  C   LIG    1        3.156  -0.157   0.732  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        3.875  -0.649   1.825  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        3.810  -2.001   2.147  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        4.690  -2.604   3.496  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        3.032  -2.866   1.384  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        2.314  -2.375   0.291  0.00  0.00    +0.007 A 
ENDBRANCH  24  25
BRANCH  24  32
ATOM     32  C   LIG    1        2.219   0.446  -2.245  0.00  0.00    +0.332 C 
ATOM     33  O   LIG    1        1.602   1.169  -3.025  0.00  0.00    -0.248 OA
BRANCH  32  35
ATOM     34  C   LIG    1        4.248   1.143  -3.190  0.00  0.00    +0.280 C 
ATOM     35  O   LIG    1        3.575   0.297  -2.257  0.00  0.00    -0.466 OA
ENDBRANCH  32  35
ENDBRANCH  24  32
ENDBRANCH   1  24
TORSDOF 5