REMARK  Name = BDB045942
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.396  -1.279   0.278  0.00  0.00    +0.230 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -0.299  -1.153  -0.628  0.00  0.00    -0.492 OA
BRANCH   2   6
ATOM      3  C   LIG    1        3.643  -1.599   0.683  0.00  0.00    -0.044 A 
ATOM      4  C   LIG    1        3.325  -1.295  -0.645  0.00  0.00    +0.007 A 
ATOM      5  C   LIG    1        1.991  -1.157  -1.036  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        0.956  -1.317  -0.112  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1        1.269  -1.620   1.212  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1        2.604  -1.759   1.607  0.00  0.00    +0.007 A 
BRANCH   3   9
ATOM      9  C   LIG    1        5.086  -1.724   1.114  0.00  0.00    +0.078 C 
BRANCH   9  10
ATOM     10  C   LIG    1        5.724  -0.370   1.451  0.00  0.00    +0.230 C 
BRANCH  10  11
ATOM     11  C   LIG    1        5.420   0.060   2.885  0.00  0.00    +0.334 C 
ATOM     12  O   LIG    1        4.832  -0.569   3.751  0.00  0.00    -0.248 OA
BRANCH  11  13
ATOM     13  O   LIG    1        5.881   1.303   3.158  0.00  0.00    -0.479 OA
ATOM     14  H   LIG    1        5.659   1.433   4.103  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
BRANCH  10  15
ATOM     15  O   LIG    1        7.150  -0.480   1.315  0.00  0.00    -0.365 OA
BRANCH  15  17
ATOM     16  C   LIG    1        9.114  -0.202  -0.009  0.00  0.00    +0.034 C 
ATOM     17  C   LIG    1        7.617   0.024   0.067  0.00  0.00    +0.157 C 
ENDBRANCH  15  17
ENDBRANCH  10  15
ENDBRANCH   9  10
ENDBRANCH   3   9
ENDBRANCH   2   6
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1       -2.699  -1.047  -0.490  0.00  0.00    +0.060 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.812   0.363  -1.107  0.00  0.00    +0.088 C 
ATOM     20  C   LIG    1       -3.879   0.496  -2.169  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1       -5.222   0.248  -1.877  0.00  0.00    +0.133 A 
ATOM     22  C   LIG    1       -6.211   0.350  -2.857  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1       -5.865   0.742  -4.148  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -4.534   1.016  -4.456  0.00  0.00    +0.001 A 
ATOM     25  O   LIG    1       -5.586  -0.180  -0.627  0.00  0.00    -0.455 OA
ATOM     26  C   LIG    1       -5.693   0.815   0.318  0.00  0.00    +0.142 A 
ATOM     27  C   LIG    1       -4.649   1.658   0.727  0.00  0.00    +0.051 A 
ATOM     28  C   LIG    1       -4.931   2.602   1.734  0.00  0.00    +0.018 A 
ATOM     29  C   LIG    1       -6.196   2.691   2.324  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -7.209   1.830   1.923  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -6.956   0.891   0.928  0.00  0.00    +0.047 A 
ATOM     32  C   LIG    1       -3.546   0.894  -3.474  0.00  0.00    +0.008 A 
ATOM     33  S   LIG    1       -2.952   1.700   0.149  0.00  0.00    -0.113 S 
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 10