REMARK  Name = BDB003586
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.162  -0.265   0.870  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -0.267   0.166  -0.388  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -1.620   0.040  -0.741  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -2.563  -0.476   0.167  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1       -2.119  -0.865   1.440  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.771  -0.762   1.789  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -3.980  -0.599  -0.208  0.00  0.00    -0.018 A 
ATOM      8  C   LIG    1       -4.985   0.032   0.551  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1       -6.355  -0.054   0.228  0.00  0.00    -0.044 A 
ATOM     10  C   LIG    1       -6.687  -0.811  -0.907  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -5.712  -1.448  -1.678  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -4.368  -1.341  -1.330  0.00  0.00    +0.008 A 
BRANCH   9  13
ATOM     13  C   LIG    1       -7.379   0.657   1.095  0.00  0.00    +0.019 C 
ATOM     14  C   LIG    1       -8.620   1.274   0.497  0.00  0.00    +0.009 C 
ATOM     15  C   LIG    1       -8.735   0.049   1.360  0.00  0.00    +0.009 C 
ENDBRANCH   9  13
ENDBRANCH   4   7
BRANCH   1  18
ATOM     16  C   LIG    1        2.138  -2.261  -0.056  0.00  0.00    +0.132 C 
ATOM     17  N   LIG    1        2.485  -1.107   0.767  0.00  0.00    -0.300 N 
ATOM     18  C   LIG    1        1.564  -0.223   1.325  0.00  0.00    +0.248 C 
ATOM     19  O   LIG    1        1.823   0.564   2.233  0.00  0.00    -0.270 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.867  -1.036   1.242  0.00  0.00    +0.111 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.650   0.186   0.716  0.00  0.00    +0.006 C 
ATOM     22  C   LIG    1        5.967   0.323   1.510  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1        7.023   1.094   0.730  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1        7.400   0.374  -0.566  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1        6.258  -0.457  -1.152  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1        4.896   0.131  -0.806  0.00  0.00    +0.005 C 
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   1  18
BRANCH   2  27
ATOM     27  S   LIG    1        0.875   0.879  -1.542  0.00  0.00    -0.005 S 
ATOM     28  O   LIG    1        1.291  -0.200  -2.418  0.00  0.00    -0.170 OA
ATOM     29  O   LIG    1        1.835   1.676  -0.807  0.00  0.00    -0.170 OA
ATOM     30  C   LIG    1       -0.048   2.035  -2.517  0.00  0.00    +0.200 C 
ENDBRANCH   2  27
TORSDOF 6