REMARK  Name = BDB003587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.364  -0.712  -0.014  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -1.261  -1.728   0.317  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -2.415  -1.421   1.056  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -2.696  -0.099   1.442  0.00  0.00    -0.015 A 
ATOM      5  C   LIG    1       -1.789   0.910   1.083  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.635   0.611   0.356  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -3.903   0.212   2.214  0.00  0.00    -0.009 A 
ATOM      8  C   LIG    1       -4.919   1.028   1.653  0.00  0.00    +0.007 A 
ATOM      9  C   LIG    1       -6.058   1.308   2.414  0.00  0.00    +0.047 A 
ATOM     10  N   LIG    1       -6.878   2.108   1.649  0.00  0.00    -0.361 N 
ATOM     11  H   LIG    1       -7.774   2.463   1.952  0.00  0.00    +0.165 HD
ATOM     12  C   LIG    1       -6.309   2.340   0.426  0.00  0.00    +0.083 A 
ATOM     13  C   LIG    1       -6.244   0.817   3.711  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -5.241   0.010   4.248  0.00  0.00    +0.003 A 
ATOM     15  C   LIG    1       -5.100   1.684   0.397  0.00  0.00    +0.028 A 
ATOM     16  C   LIG    1       -4.093  -0.290   3.516  0.00  0.00    +0.009 A 
ENDBRANCH   4   7
BRANCH   1  19
ATOM     17  C   LIG    1        2.287  -0.942   1.227  0.00  0.00    +0.132 C 
ATOM     18  N   LIG    1        2.078  -0.968  -0.217  0.00  0.00    -0.300 N 
ATOM     19  C   LIG    1        0.833  -0.946  -0.833  0.00  0.00    +0.248 C 
ATOM     20  O   LIG    1        0.642  -1.058  -2.041  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.269  -1.129  -1.053  0.00  0.00    +0.111 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.095   0.164  -1.189  0.00  0.00    +0.006 C 
ATOM     23  C   LIG    1        3.310   1.274  -1.908  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1        4.157   2.530  -2.111  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1        5.461   2.221  -2.838  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1        6.249   1.125  -2.129  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1        5.408  -0.134  -1.933  0.00  0.00    +0.005 C 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH   1  19
BRANCH   2  28
ATOM     28  S   LIG    1       -0.935  -3.425  -0.085  0.00  0.00    -0.005 S 
ATOM     29  O   LIG    1       -1.915  -4.220   0.637  0.00  0.00    -0.170 OA
ATOM     30  O   LIG    1        0.476  -3.674   0.136  0.00  0.00    -0.170 OA
ATOM     31  C   LIG    1       -1.311  -3.592  -1.808  0.00  0.00    +0.200 C 
ENDBRANCH   2  28
TORSDOF 5