REMARK  Name = BDB054029
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.961  -0.258   0.825  0.00  0.00    +0.052 A 
ATOM      2  N   LIG    1       -1.605   0.280  -0.271  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -2.924  -0.024  -0.307  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -3.104  -0.789   0.766  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -1.932  -0.964   1.511  0.00  0.00    +0.092 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1        0.482  -0.070   1.153  0.00  0.00    +0.152 C 
BRANCH   6   9
ATOM      7  N   LIG    1        2.527  -1.433   1.039  0.00  0.00    -0.190 N 
ATOM      8  H   LIG    1        2.731  -1.131   1.988  0.00  0.00    +0.176 HD
ATOM      9  C   LIG    1        1.378  -1.006   0.355  0.00  0.00    +0.237 C 
ATOM     10  O   LIG    1        1.174  -1.304  -0.814  0.00  0.00    -0.274 OA
BRANCH   7  11
ATOM     11  S   LIG    1        3.534  -2.639   0.519  0.00  0.00    +0.045 S 
ATOM     12  O   LIG    1        2.729  -3.797   0.202  0.00  0.00    -0.155 OA
ATOM     13  O   LIG    1        4.558  -2.728   1.540  0.00  0.00    -0.155 OA
BRANCH  11  14
ATOM     14  C   LIG    1        4.277  -2.000  -0.982  0.00  0.00    +0.188 C 
BRANCH  14  15
ATOM     15  C   LIG    1        4.769  -0.556  -0.913  0.00  0.00    +0.024 C 
BRANCH  15  16
ATOM     16  C   LIG    1        5.980  -0.360   0.003  0.00  0.00    +0.001 C 
BRANCH  16  18
ATOM     17  C   LIG    1        5.730   2.165   0.274  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1        6.633   1.017  -0.149  0.00  0.00    -0.003 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   7  11
ENDBRANCH   6   9
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1       -1.057   1.106  -1.347  0.00  0.00    +0.180 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -0.916   2.558  -0.939  0.00  0.00    -0.008 A 
ATOM     21  C   LIG    1        0.306   3.249  -0.982  0.00  0.00    +0.047 A 
ATOM     22 CL   LIG    1        1.777   2.493  -1.485  0.00  0.00    -0.083 Cl
ATOM     23  C   LIG    1        0.382   4.596  -0.612  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1       -0.766   5.269  -0.202  0.00  0.00    +0.042 A 
ATOM     25 CL   LIG    1       -0.669   6.924   0.255  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1       -1.990   4.611  -0.164  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -2.065   3.267  -0.535  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   2  19
BRANCH   4  28
ATOM     28  O   LIG    1       -4.313  -1.300   1.079  0.00  0.00    -0.475 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -5.326  -1.062   0.102  0.00  0.00    +0.231 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -6.621  -1.738   0.557  0.00  0.00    +0.041 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -6.503  -3.249   0.785  0.00  0.00    -0.000 C 
ATOM     32  C   LIG    1       -6.147  -4.025  -0.473  0.00  0.00    +0.004 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   4  28
TORSDOF 13