REMARK  Name = BDB006961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.586   0.543  -0.118  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.290   0.367  -1.188  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.673   0.114  -1.085  0.00  0.00    +0.044 A 
ATOM      4  C   LIG    1        2.231  -0.024  -2.349  0.00  0.00    -0.001 A 
ATOM      5  C   LIG    1        3.579  -0.276  -2.451  0.00  0.00    +0.117 A 
ATOM      6  N   LIG    1        4.377  -0.392  -1.370  0.00  0.00    -0.254 NA
ATOM      7  C   LIG    1        3.816  -0.256  -0.132  0.00  0.00    +0.079 A 
ATOM      8  C   LIG    1        1.208   0.117  -3.441  0.00  0.00    +0.009 C 
ATOM      9  C   LIG    1        1.040  -1.196  -4.214  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1        1.554   1.261  -4.399  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.458  -0.001   0.049  0.00  0.00    +0.052 A 
ATOM     12  C   LIG    1       -0.065   0.444  -2.618  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1       -0.237   0.471   1.061  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  14
ATOM     14  C   LIG    1        4.786  -0.406   0.971  0.00  0.00    +0.038 A 
ATOM     15  S   LIG    1        4.313  -0.349   2.623  0.00  0.00    -0.092 S 
ATOM     16  C   LIG    1        5.907  -0.588   3.187  0.00  0.00    -0.013 A 
ATOM     17  C   LIG    1        6.178  -0.636   4.651  0.00  0.00    +0.051 C 
ATOM     18  C   LIG    1        6.798  -0.714   2.144  0.00  0.00    +0.011 A 
ATOM     19  C   LIG    1        6.154  -0.611   0.878  0.00  0.00    +0.018 A 
ENDBRANCH   7  14
BRANCH   1  20
ATOM     20  C   LIG    1       -2.058   0.803  -0.528  0.00  0.00    +0.181 C 
BRANCH  20  22
ATOM     21  C   LIG    1       -3.157  -0.041   1.516  0.00  0.00    +0.097 C 
ATOM     22  N   LIG    1       -2.932   1.130   0.618  0.00  0.00    -0.286 NA
ATOM     23  C   LIG    1       -4.217   1.713   0.186  0.00  0.00    +0.103 C 
ATOM     24  C   LIG    1       -5.262   0.724  -0.416  0.00  0.00    +0.065 C 
ATOM     25  C   LIG    1       -5.249   0.744  -1.946  0.00  0.00    +0.025 C 
ATOM     26  N   LIG    1       -5.108  -0.671   0.047  0.00  0.00    -0.311 NA
ATOM     27  H   LIG    1       -4.424  -1.147  -0.539  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1       -4.583  -0.667   1.426  0.00  0.00    +0.102 C 
BRANCH  21  29
ATOM     29  C   LIG    1       -2.859   0.359   2.980  0.00  0.00    +0.179 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -1.663  -1.455   3.926  0.00  0.00    +0.194 C 
ATOM     31  O   LIG    1       -2.908  -0.769   3.862  0.00  0.00    -0.381 OA
ENDBRANCH  29  31
ENDBRANCH  21  29
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 5