REMARK  Name = BDB002909
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.335  -0.274  -0.925  0.00  0.00    +0.081 C 
ATOM      2  C   LIG    1       -2.468   0.011  -2.389  0.00  0.00    +0.208 C 
ATOM      3  O   LIG    1       -3.579   0.023  -2.916  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -1.250   0.264  -3.173  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        0.006   0.238  -2.570  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        1.146   0.485  -3.354  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1        1.025   0.753  -4.719  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -0.233   0.776  -5.315  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        0.152  -0.044  -1.114  0.00  0.00    +0.095 C 
ATOM     10  N   LIG    1        1.347  -0.011  -0.616  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1       -1.370   0.532  -4.545  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -1.112  -0.331  -0.381  0.00  0.00    +0.057 C 
ENDROOT
BRANCH  10  13
ATOM     13  S   LIG    1        1.649  -0.270   0.951  0.00  0.00    +0.099 S 
ATOM     14  O   LIG    1        1.393  -1.659   1.271  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1        1.040   0.792   1.729  0.00  0.00    -0.146 OA
BRANCH  13  16
ATOM     16  C   LIG    1        3.416  -0.052   1.058  0.00  0.00    +0.113 A 
ATOM     17  C   LIG    1        4.249  -0.978   0.419  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1        5.634  -0.821   0.493  0.00  0.00    +0.017 A 
ATOM     19  C   LIG    1        6.178   0.248   1.216  0.00  0.00    +0.059 A 
ATOM     20  C   LIG    1        5.339   1.180   1.845  0.00  0.00    +0.017 A 
ATOM     21  C   LIG    1        3.952   1.026   1.771  0.00  0.00    +0.030 A 
BRANCH  19  22
ATOM     22  C   LIG    1        7.651   0.389   1.263  0.00  0.00    +0.337 C 
ATOM     23  O   LIG    1        8.367   0.189   0.299  0.00  0.00    -0.245 OA
BRANCH  22  24
ATOM     24  O   LIG    1        8.110   0.718   2.488  0.00  0.00    -0.477 OA
ATOM     25  H   LIG    1        7.445   0.674   3.200  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH  13  16
ENDBRANCH  10  13
BRANCH   1  26
ATOM     26  N   LIG    1       -3.539  -0.534  -0.287  0.00  0.00    -0.311 N 
ATOM     27  H   LIG    1       -4.322  -0.516  -0.948  0.00  0.00    +0.152 HD
BRANCH  26  30
ATOM     28  C   LIG    1       -5.887  -1.849   0.747  0.00  0.00    +0.045 C 
ATOM     29  C   LIG    1       -5.092  -0.862   1.561  0.00  0.00    -0.029 A 
ATOM     30  C   LIG    1       -3.948  -0.223   1.029  0.00  0.00    +0.034 A 
ATOM     31  C   LIG    1       -3.246   0.671   1.851  0.00  0.00    +0.023 A 
ATOM     32  C   LIG    1       -3.664   0.940   3.157  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -4.794   0.315   3.668  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -5.507  -0.580   2.874  0.00  0.00    +0.005 A 
ENDBRANCH  26  30
ENDBRANCH   1  26
TORSDOF 6