REMARK  Name = BDB003561
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.609   1.130  -0.126  0.00  0.00    -0.013 A 
ATOM      2  C   LIG    1        2.126   0.020   0.588  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        0.802  -0.421   0.433  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1       -0.059   0.270  -0.418  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        0.409   1.376  -1.139  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        1.730   1.802  -0.989  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        5.107   0.771  -0.318  0.00  0.00    +0.128 A 
ATOM      8  C   LIG    1        4.004   1.583   0.035  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        4.252   2.866   0.561  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        5.554   3.334   0.736  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        6.631   2.527   0.387  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        6.410   1.252  -0.138  0.00  0.00    +0.046 A 
BRANCH   7  14
ATOM     13  C   LIG    1        5.891  -1.330  -1.150  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1        4.808  -0.463  -0.842  0.00  0.00    -0.495 OA
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   3  15
ATOM     15  S   LIG    1        0.238  -1.777   1.425  0.00  0.00    -0.005 S 
ATOM     16  O   LIG    1        1.335  -2.138   2.308  0.00  0.00    -0.170 OA
ATOM     17  O   LIG    1       -1.034  -1.391   2.002  0.00  0.00    -0.170 OA
ATOM     18  C   LIG    1        0.009  -3.143   0.321  0.00  0.00    +0.200 C 
ENDBRANCH   3  15
BRANCH   4  19
ATOM     19  C   LIG    1       -1.438  -0.162  -0.699  0.00  0.00    +0.248 C 
ATOM     20  N   LIG    1       -2.497   0.554  -0.146  0.00  0.00    -0.297 N 
ATOM     21  C   LIG    1       -2.320   1.540   0.921  0.00  0.00    +0.132 C 
ATOM     22  O   LIG    1       -1.554  -1.095  -1.488  0.00  0.00    -0.270 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -3.861   0.269  -0.632  0.00  0.00    +0.076 C 
ATOM     24  C   LIG    1       -4.701   1.533  -0.818  0.00  0.00    +0.028 C 
BRANCH  23  25
ATOM     25  C   LIG    1       -4.533  -0.682   0.363  0.00  0.00    +0.009 C 
ATOM     26  C   LIG    1       -4.055  -2.164   0.402  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1       -5.523  -2.558   0.650  0.00  0.00    +0.001 C 
ATOM     28  C   LIG    1       -5.915  -1.255  -0.071  0.00  0.00    +0.005 C 
ENDBRANCH  23  25
ENDBRANCH  20  23
ENDBRANCH   4  19
TORSDOF 6