REMARK  Name = BDB003572
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.337   0.429  -0.831  0.00  0.00    -0.013 A 
ATOM      2  C   LIG    1        2.510  -0.235   0.093  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        1.135   0.037   0.165  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1        0.562   0.941  -0.732  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        1.377   1.618  -1.650  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        2.749   1.364  -1.695  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        5.637   0.327   0.228  0.00  0.00    +0.128 A 
ATOM      8  C   LIG    1        4.785   0.147  -0.888  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        5.349  -0.314  -2.094  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        6.711  -0.596  -2.195  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        7.536  -0.424  -1.090  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        7.003   0.033   0.117  0.00  0.00    +0.046 A 
BRANCH   7  14
ATOM     13  C   LIG    1        5.904   1.252   2.412  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1        5.045   0.779   1.383  0.00  0.00    -0.495 OA
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   3  15
ATOM     15  S   LIG    1        0.161  -0.754   1.413  0.00  0.00    -0.005 S 
ATOM     16  O   LIG    1       -0.189  -2.060   0.889  0.00  0.00    -0.170 OA
ATOM     17  O   LIG    1       -0.852   0.178   1.867  0.00  0.00    -0.170 OA
ATOM     18  C   LIG    1        1.231  -1.000   2.804  0.00  0.00    +0.200 C 
ENDBRANCH   3  15
BRANCH   4  19
ATOM     19  C   LIG    1       -0.878   1.257  -0.784  0.00  0.00    +0.248 C 
ATOM     20  N   LIG    1       -1.769   0.295  -1.263  0.00  0.00    -0.300 N 
ATOM     21  C   LIG    1       -1.365  -0.928  -1.950  0.00  0.00    +0.132 C 
ATOM     22  O   LIG    1       -1.197   2.399  -0.458  0.00  0.00    -0.270 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -3.188   0.662  -1.337  0.00  0.00    +0.111 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.167  -0.406  -0.807  0.00  0.00    +0.007 C 
ATOM     25  C   LIG    1       -3.891  -0.727   0.675  0.00  0.00    +0.007 C 
ATOM     26  C   LIG    1       -5.133  -1.265   1.372  0.00  0.00    +0.031 C 
ATOM     27  C   LIG    1       -6.253  -0.221   1.398  0.00  0.00    +0.115 C 
ATOM     28  C   LIG    1       -6.234   0.716   0.184  0.00  0.00    +0.031 C 
ATOM     29  C   LIG    1       -5.630   0.035  -1.042  0.00  0.00    +0.007 C 
BRANCH  27  30
ATOM     30  O   LIG    1       -7.498  -0.916   1.453  0.00  0.00    -0.392 OA
ATOM     31  H   LIG    1       -8.197  -0.249   1.560  0.00  0.00    +0.210 HD
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH   4  19
TORSDOF 7