REMARK  Name = BDB002213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.583  -0.398   0.237  0.00  0.00    +0.187 A 
ATOM      2  S   LIG    1        0.504  -1.672   0.697  0.00  0.00    -0.024 S 
ATOM      3  C   LIG    1       -0.794  -0.637   0.289  0.00  0.00    +0.160 A 
ATOM      4  N   LIG    1       -0.427   0.549  -0.137  0.00  0.00    -0.133 NA
ATOM      5  N   LIG    1        0.946   0.686  -0.159  0.00  0.00    -0.125 NA
ENDROOT
BRANCH   1   6
ATOM      6  N   LIG    1        2.919  -0.607   0.344  0.00  0.00    -0.292 N 
ATOM      7  H   LIG    1        3.199  -1.521   0.671  0.00  0.00    +0.154 HD
BRANCH   6  12
ATOM      8  C   LIG    1        7.824   0.445   0.298  0.00  0.00    +0.044 C 
ATOM      9  C   LIG    1        6.400   0.714  -0.113  0.00  0.00    -0.046 A 
ATOM     10  C   LIG    1        5.316  -0.077   0.346  0.00  0.00    -0.026 A 
ATOM     11  C   LIG    1        5.566  -1.229   1.294  0.00  0.00    +0.046 C 
ATOM     12  C   LIG    1        3.993   0.196  -0.106  0.00  0.00    +0.036 A 
ATOM     13  C   LIG    1        3.794   1.305  -0.942  0.00  0.00    +0.023 A 
ATOM     14  C   LIG    1        4.858   2.098  -1.368  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1        6.152   1.801  -0.962  0.00  0.00    +0.004 A 
ENDBRANCH   6  12
ENDBRANCH   1   6
BRANCH   3  16
ATOM     16  S   LIG    1       -2.467  -1.118   0.445  0.00  0.00    -0.094 S 
BRANCH  16  17
ATOM     17  C   LIG    1       -3.295   0.292  -0.372  0.00  0.00    +0.108 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -4.827   0.169  -0.424  0.00  0.00    +0.128 C 
ATOM     19  O   LIG    1       -5.185  -0.922  -1.286  0.00  0.00    -0.376 OA
ATOM     20  C   LIG    1       -6.451  -1.526  -1.019  0.00  0.00    +0.160 C 
ATOM     21  C   LIG    1       -7.478  -0.530  -0.502  0.00  0.00    +0.028 C 
ATOM     22  C   LIG    1       -7.016   0.097   0.811  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1       -5.493   0.077   0.953  0.00  0.00    +0.032 C 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   3  16
TORSDOF 5