REMARK  Name = BDB039880
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.184   1.350   0.452  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.020   1.087   1.409  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.879   1.499  -0.454  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.805   2.152  -1.484  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.076   0.797  -0.027  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        3.235   1.032  -0.723  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        4.217   0.279  -0.160  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.713  -0.453   0.901  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.586  -1.297   1.598  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.932  -1.348   1.191  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        6.444  -0.585   0.120  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        5.547   0.240  -0.583  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.334  -0.121   0.980  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        7.803  -0.702  -0.230  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        8.239  -0.124  -1.502  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        8.737  -0.488   0.881  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -1.656   2.107   0.342  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -1.992   2.381   1.727  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.666   3.168  -0.635  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -2.501   0.074  -1.342  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -2.768   0.839  -0.212  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -3.950   0.622   0.522  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -4.872  -0.373   0.152  0.00  0.00    -0.040 A 
ATOM     24  C   LIG    1       -4.560  -1.149  -0.981  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -3.389  -0.934  -1.713  0.00  0.00    +0.048 A 
BRANCH  23  26
ATOM     26  C   LIG    1       -6.175  -0.634   0.931  0.00  0.00    -0.013 C 
ATOM     27  C   LIG    1       -6.176  -2.081   1.469  0.00  0.00    +0.015 C 
ATOM     28  C   LIG    1       -6.378   0.304   2.143  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -7.387  -0.438  -0.005  0.00  0.00    +0.015 C 
ENDBRANCH  23  26
BRANCH  20  31
ATOM     30  C   LIG    1       -1.589   0.925  -3.277  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -1.348   0.215  -2.058  0.00  0.00    -0.493 OA
ENDBRANCH  20  31
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6