REMARK  Name = BDB054913
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.954  -0.796  -1.225  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1        0.637   0.496  -1.608  0.00  0.00    +0.164 A 
ATOM      3  N   LIG    1       -0.651   0.892  -1.218  0.00  0.00    -0.234 NA
ATOM      4  C   LIG    1       -1.300  -0.097  -0.632  0.00  0.00    +0.110 A 
ATOM      5  S   LIG    1       -0.394  -1.554  -0.498  0.00  0.00    -0.062 S 
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1        4.934  -1.171  -2.822  0.00  0.00    +0.029 C 
ATOM      7  C   LIG    1        4.650  -1.628  -1.388  0.00  0.00    +0.083 C 
ATOM      8  N   LIG    1        3.356  -1.102  -0.889  0.00  0.00    -0.264 N 
ATOM      9  C   LIG    1        2.164  -1.545  -1.458  0.00  0.00    +0.260 C 
ATOM     10  O   LIG    1        2.154  -2.528  -2.201  0.00  0.00    -0.269 OA
ATOM     11  C   LIG    1        3.599  -0.291   0.240  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1        4.971  -0.249   0.503  0.00  0.00    -0.024 A 
ATOM     13  C   LIG    1        5.495   0.480   1.562  0.00  0.00    +0.005 A 
ATOM     14  C   LIG    1        4.616   1.175   2.388  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        3.238   1.113   2.156  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1        2.722   0.369   1.086  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1        5.746  -1.119  -0.433  0.00  0.00    +0.059 C 
ENDBRANCH   1   9
BRANCH   4  18
ATOM     18  C   LIG    1       -2.692   0.015  -0.151  0.00  0.00    +0.009 A 
ATOM     19  C   LIG    1       -3.291  -0.915   0.712  0.00  0.00    +0.045 A 
ATOM     20  C   LIG    1       -4.623  -0.738   1.135  0.00  0.00    +0.151 A 
ATOM     21  C   LIG    1       -5.377   0.358   0.719  0.00  0.00    +0.118 A 
ATOM     22  C   LIG    1       -4.790   1.287  -0.146  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1       -3.463   1.118  -0.563  0.00  0.00    +0.012 A 
BRANCH  21  24
ATOM     24  S   LIG    1       -7.099   0.548   1.110  0.00  0.00    -0.004 S 
ATOM     25  O   LIG    1       -7.648  -0.777   1.310  0.00  0.00    -0.170 OA
ATOM     26  O   LIG    1       -7.661   1.413   0.089  0.00  0.00    -0.170 OA
ATOM     27  C   LIG    1       -7.133   1.446   2.639  0.00  0.00    +0.200 C 
ENDBRANCH  21  24
BRANCH  20  28
ATOM     28  N   LIG    1       -5.133  -1.706   2.087  0.00  0.00    +0.058 N 
ATOM     29  O   LIG    1       -5.443  -1.267   3.202  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1       -5.127  -2.894   1.744  0.00  0.00    -0.126 OA
ENDBRANCH  20  28
ENDBRANCH   4  18
BRANCH   2  31
ATOM     31  C   LIG    1        1.530   1.435  -2.366  0.00  0.00    +0.435 C 
ATOM     32  F   LIG    1        2.392   0.780  -3.187  0.00  0.00    -0.164 F 
ATOM     33  F   LIG    1        0.828   2.292  -3.153  0.00  0.00    -0.164 F 
ATOM     34  F   LIG    1        2.284   2.198  -1.534  0.00  0.00    -0.164 F 
ENDBRANCH   2  31
TORSDOF 5