REMARK  Name = BDB047940
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.862   0.308  -2.978  0.00  0.00    +0.060 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.787   0.113  -1.782  0.00  0.00    +0.230 C 
BRANCH   2   3
ATOM      3  O   LIG    1       -2.640  -1.010  -2.054  0.00  0.00    -0.490 OA
BRANCH   3   8
ATOM      4  C   LIG    1       -6.146  -0.804   0.200  0.00  0.00    -0.035 A 
ATOM      5  C   LIG    1       -4.995  -1.380   0.763  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1       -3.811  -1.465   0.024  0.00  0.00    +0.083 A 
ATOM      7 CL   LIG    1       -2.437  -2.211   0.757  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1       -3.767  -0.952  -1.276  0.00  0.00    +0.139 A 
ATOM      9  C   LIG    1       -4.913  -0.401  -1.852  0.00  0.00    +0.047 A 
ATOM     10  C   LIG    1       -6.096  -0.319  -1.115  0.00  0.00    +0.008 A 
BRANCH   4  11
ATOM     11  C   LIG    1       -7.417  -0.680   1.010  0.00  0.00    +0.155 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -7.538   0.632   1.757  0.00  0.00    +0.311 C 
ATOM     13  O   LIG    1       -6.687   1.508   1.820  0.00  0.00    -0.250 OA
BRANCH  12  15
ATOM     14  C   LIG    1       -8.983   1.892   3.106  0.00  0.00    +0.280 C 
ATOM     15  O   LIG    1       -8.758   0.689   2.370  0.00  0.00    -0.468 OA
ENDBRANCH  12  15
ENDBRANCH  11  12
ENDBRANCH   4  11
ENDBRANCH   3   8
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  C   LIG    1        0.044   1.532  -2.831  0.00  0.00    +0.111 C 
BRANCH  16  17
ATOM     17  N   LIG    1        1.036   1.385  -1.767  0.00  0.00    -0.304 N 
ATOM     18  C   LIG    1        2.200   0.673  -2.051  0.00  0.00    +0.215 C 
ATOM     19  O   LIG    1        2.374   0.120  -3.138  0.00  0.00    -0.276 OA
ATOM     20  C   LIG    1        0.815   2.146  -0.543  0.00  0.00    +0.132 C 
BRANCH  18  21
ATOM     21  C   LIG    1        3.246   0.594  -0.947  0.00  0.00    +0.096 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.521  -0.118  -1.408  0.00  0.00    +0.009 C 
BRANCH  22  23
ATOM     23  C   LIG    1        5.607  -0.177  -0.328  0.00  0.00    +0.002 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.261  -1.148   0.810  0.00  0.00    +0.015 C 
BRANCH  24  25
ATOM     25  C   LIG    1        6.293  -1.263   1.942  0.00  0.00    +0.058 C 
ATOM     26  S   LIG    1        6.509   0.293   2.866  0.00  0.00    -0.090 S 
ATOM     27  S   LIG    1        8.423  -0.066   3.511  0.00  0.00    -0.093 S 
ATOM     28  C   LIG    1        8.642  -1.664   2.686  0.00  0.00    +0.082 C 
ATOM     29  C   LIG    1        7.696  -1.682   1.489  0.00  0.00    +0.026 C 
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 13