REMARK  Name = BDB045900
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.279  -1.065  -0.706  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -1.140   0.304  -0.937  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -2.222   1.051  -1.415  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -3.456   0.439  -1.671  0.00  0.00    -0.045 A 
ATOM      5  C   LIG    1       -3.590  -0.933  -1.437  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -2.509  -1.676  -0.959  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.308  -1.906  -0.239  0.00  0.00    -0.492 OA
BRANCH   7   8
ATOM      8  C   LIG    1        0.977  -1.334   0.023  0.00  0.00    +0.235 C 
BRANCH   8   9
ATOM      9  C   LIG    1        1.901  -2.448   0.506  0.00  0.00    +0.100 C 
BRANCH   9  12
ATOM     10  C   LIG    1        3.553  -2.669   3.429  0.00  0.00    +0.088 C 
ATOM     11  C   LIG    1        3.878  -2.049   2.133  0.00  0.00    +0.126 A 
ATOM     12  C   LIG    1        3.232  -1.938   0.920  0.00  0.00    +0.086 A 
ATOM     13  N   LIG    1        4.026  -1.235   0.041  0.00  0.00    -0.214 NA
ATOM     14  C   LIG    1        5.112  -0.949   0.737  0.00  0.00    +0.228 A 
ATOM     15  O   LIG    1        5.083  -1.415   2.026  0.00  0.00    -0.440 OA
BRANCH  14  16
ATOM     16  C   LIG    1        6.306  -0.217   0.324  0.00  0.00    +0.037 A 
ATOM     17  C   LIG    1        7.374   0.019   1.203  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1        8.505   0.724   0.780  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        8.583   1.201  -0.527  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        7.532   0.974  -1.412  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        6.401   0.270  -0.989  0.00  0.00    +0.013 A 
ENDBRANCH  14  16
ENDBRANCH   9  12
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  22
ATOM     22  C   LIG    1       -4.633   1.258  -2.152  0.00  0.00    +0.067 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.420   1.869  -0.988  0.00  0.00    +0.188 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -6.391   2.906  -1.531  0.00  0.00    +0.324 C 
ATOM     25  O   LIG    1       -7.570   2.716  -1.792  0.00  0.00    -0.249 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -5.821   4.106  -1.756  0.00  0.00    -0.479 OA
ATOM     27  H   LIG    1       -6.567   4.675  -2.045  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  N   LIG    1       -6.209   0.803  -0.297  0.00  0.00    -0.181 NA
ATOM     29  H   LIG    1       -7.088   0.571  -0.775  0.00  0.00    +0.149 HD
BRANCH  28  30
ATOM     30  S   LIG    1       -6.498   1.036   1.341  0.00  0.00    +0.027 S 
ATOM     31  O   LIG    1       -7.627   0.195   1.669  0.00  0.00    -0.158 OA
ATOM     32  O   LIG    1       -6.507   2.459   1.595  0.00  0.00    -0.158 OA
ATOM     33  C   LIG    1       -5.037   0.318   2.062  0.00  0.00    +0.214 C 
ENDBRANCH  28  30
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 11