REMARK  Name = BDB003588
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.331  -0.731  -0.031  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -1.165  -1.812   0.254  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -2.268  -1.632   1.104  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -2.562  -0.372   1.651  0.00  0.00    -0.014 A 
ATOM      5  C   LIG    1       -1.718   0.707   1.340  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.615   0.534   0.502  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -3.719  -0.190   2.530  0.00  0.00    +0.006 A 
ATOM      8  C   LIG    1       -4.794   0.649   2.171  0.00  0.00    +0.054 A 
ATOM      9  C   LIG    1       -5.908   0.847   2.991  0.00  0.00    +0.000 A 
ATOM     10  C   LIG    1       -6.779   1.745   2.314  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1       -6.199   2.066   1.109  0.00  0.00    +0.083 A 
ATOM     12  C   LIG    1       -5.970   0.183   4.230  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -4.923  -0.662   4.608  0.00  0.00    +0.001 A 
ATOM     14  N   LIG    1       -5.008   1.395   1.029  0.00  0.00    -0.360 N 
ATOM     15  H   LIG    1       -4.371   1.429   0.245  0.00  0.00    +0.165 HD
ATOM     16  C   LIG    1       -3.822  -0.843   3.772  0.00  0.00    +0.010 A 
ENDBRANCH   4   7
BRANCH   1  19
ATOM     17  C   LIG    1        2.425  -1.005   0.954  0.00  0.00    +0.132 C 
ATOM     18  N   LIG    1        2.092  -0.857  -0.459  0.00  0.00    -0.300 N 
ATOM     19  C   LIG    1        0.799  -0.823  -0.965  0.00  0.00    +0.248 C 
ATOM     20  O   LIG    1        0.505  -0.809  -2.156  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.210  -0.881  -1.403  0.00  0.00    +0.111 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.963   0.460  -1.484  0.00  0.00    +0.006 C 
ATOM     23  C   LIG    1        3.072   1.587  -2.034  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1        3.840   2.898  -2.187  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1        5.092   2.724  -3.040  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1        5.985   1.614  -2.498  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1        5.222   0.299  -2.352  0.00  0.00    +0.005 C 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH   1  19
BRANCH   2  28
ATOM     28  S   LIG    1       -0.808  -3.444  -0.345  0.00  0.00    -0.005 S 
ATOM     29  O   LIG    1       -1.695  -4.350   0.366  0.00  0.00    -0.170 OA
ATOM     30  O   LIG    1        0.624  -3.646  -0.262  0.00  0.00    -0.170 OA
ATOM     31  C   LIG    1       -1.318  -3.456  -2.042  0.00  0.00    +0.200 C 
ENDBRANCH   2  28
TORSDOF 5