REMARK  Name = BDB052906
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.225   3.275   0.675  0.00  0.00    +0.061 C 
ATOM      2  C   LIG    1       -1.311   2.504  -0.040  0.00  0.00    +0.031 C 
ATOM      3  C   LIG    1       -0.908   1.517  -1.160  0.00  0.00    +0.132 C 
ATOM      4  C   LIG    1       -1.971   0.421  -1.458  0.00  0.00    +0.078 C 
ATOM      5  C   LIG    1       -3.315   1.021  -1.255  0.00  0.00    +0.025 A 
ATOM      6  C   LIG    1       -3.475   2.108  -0.433  0.00  0.00    +0.152 A 
ATOM      7  N   LIG    1       -4.810   2.390  -0.445  0.00  0.00    -0.260 N 
ATOM      8  H   LIG    1       -5.289   3.127   0.058  0.00  0.00    +0.191 HD
ATOM      9  N   LIG    1       -5.521   1.565  -1.246  0.00  0.00    -0.180 NA
ATOM     10  C   LIG    1       -4.601   0.723  -1.730  0.00  0.00    +0.140 A 
ATOM     11  N   LIG    1       -2.547   2.791   0.272  0.00  0.00    -0.237 NA
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -1.806  -0.869  -0.670  0.00  0.00    -0.002 A 
ATOM     13  S   LIG    1       -2.151  -0.969   1.014  0.00  0.00    -0.101 S 
ATOM     14  C   LIG    1       -1.714  -2.618   1.078  0.00  0.00    +0.045 A 
ATOM     15  C   LIG    1       -1.306  -3.092  -0.147  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1       -1.363  -2.088  -1.155  0.00  0.00    +0.012 A 
ENDBRANCH   4  12
BRANCH   3  17
ATOM     17  C   LIG    1        0.512   0.977  -1.095  0.00  0.00    +0.227 C 
ATOM     18  N   LIG    1        0.848   0.337   0.083  0.00  0.00    -0.285 N 
ATOM     19  H   LIG    1        0.099   0.179   0.750  0.00  0.00    +0.155 HD
ATOM     20  O   LIG    1        1.253   1.115  -2.066  0.00  0.00    -0.275 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.087  -0.245   0.424  0.00  0.00    +0.034 A 
ATOM     22  C   LIG    1        2.144  -0.948   1.637  0.00  0.00    +0.025 A 
ATOM     23  C   LIG    1        3.331  -1.558   2.058  0.00  0.00    +0.034 A 
ATOM     24  C   LIG    1        4.474  -1.462   1.259  0.00  0.00    +0.126 A 
ATOM     25  C   LIG    1        4.433  -0.760   0.050  0.00  0.00    +0.034 A 
ATOM     26  C   LIG    1        3.239  -0.154  -0.361  0.00  0.00    +0.025 A 
BRANCH  24  27
ATOM     27  N   LIG    1        5.723  -2.100   1.692  0.00  0.00    +0.056 N 
ATOM     28  O   LIG    1        5.710  -2.721   2.765  0.00  0.00    -0.126 OA
ATOM     29  O   LIG    1        6.717  -1.981   0.961  0.00  0.00    -0.126 OA
ENDBRANCH  24  27
ENDBRANCH  18  21
ENDBRANCH   3  17
TORSDOF 4