REMARK  Name = BDB048716
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.192   1.121   2.033  0.00  0.00    +0.011 C 
ATOM      2  C   LIG    1       -0.974   1.647   1.616  0.00  0.00    -0.007 C 
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        1.439   0.880   1.237  0.00  0.00    +0.256 C 
BRANCH   3   4
ATOM      4  O   LIG    1        1.599  -0.531   1.124  0.00  0.00    -0.488 OA
BRANCH   4  10
ATOM      5  C   LIG    1        3.742  -4.462  -0.706  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        3.738  -2.970  -0.522  0.00  0.00    -0.005 A 
ATOM      7  C   LIG    1        4.751  -2.171  -1.080  0.00  0.00    +0.124 A 
ATOM      8  C   LIG    1        4.713  -0.788  -0.886  0.00  0.00    +0.049 A 
ATOM      9  C   LIG    1        3.675  -0.196  -0.154  0.00  0.00    +0.049 A 
ATOM     10  C   LIG    1        2.664  -0.980   0.393  0.00  0.00    +0.121 A 
ATOM     11  C   LIG    1        2.704  -2.363   0.210  0.00  0.00    +0.052 A 
BRANCH   7  12
ATOM     12  O   LIG    1        5.715  -2.847  -1.779  0.00  0.00    -0.481 OA
BRANCH  12  13
ATOM     13  C   LIG    1        6.717  -2.103  -2.451  0.00  0.00    +0.349 C 
BRANCH  13  14
ATOM     14  C   LIG    1        6.254  -1.376  -3.702  0.00  0.00    +0.343 C 
ATOM     15  O   LIG    1        6.456  -0.199  -3.961  0.00  0.00    -0.247 OA
BRANCH  14  16
ATOM     16  O   LIG    1        5.593  -2.166  -4.572  0.00  0.00    -0.478 OA
ATOM     17  H   LIG    1        5.341  -1.569  -5.306  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   7  12
ENDBRANCH   4  10
ENDBRANCH   3   4
ENDBRANCH   1   3
BRANCH   2  18
ATOM     18  C   LIG    1       -1.349   2.099   0.221  0.00  0.00    +0.116 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -1.634   3.594   0.179  0.00  0.00    -0.029 A 
ATOM     20  C   LIG    1       -2.805   4.142   0.733  0.00  0.00    +0.006 A 
ATOM     21  C   LIG    1       -3.036   5.519   0.699  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1       -2.095   6.364   0.116  0.00  0.00    +0.018 A 
ATOM     23 BR   LIG    1       -2.406   8.228   0.072  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1       -0.925   5.845  -0.432  0.00  0.00    +0.015 A 
ATOM     25  C   LIG    1       -0.694   4.467  -0.398  0.00  0.00    +0.006 A 
ENDBRANCH  18  19
BRANCH  18  26
ATOM     26  C   LIG    1       -2.494   1.287  -0.243  0.00  0.00    -0.089 C 
ATOM     27  C   LIG    1       -3.408   0.593  -0.603  0.00  0.00    -0.086 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -4.509  -0.288  -1.020  0.00  0.00    +0.174 C 
BRANCH  28  29
ATOM     29  N   LIG    1       -4.777  -1.390  -0.092  0.00  0.00    -0.287 NA
ATOM     30  C   LIG    1       -5.343  -0.942   1.192  0.00  0.00    +0.113 C 
ATOM     31  C   LIG    1       -5.287  -2.068   2.236  0.00  0.00    +0.175 C 
ATOM     32  O   LIG    1       -3.949  -2.470   2.559  0.00  0.00    -0.377 OA
ATOM     33  C   LIG    1       -3.011  -2.219   1.503  0.00  0.00    +0.175 C 
ATOM     34  C   LIG    1       -3.639  -2.308   0.102  0.00  0.00    +0.113 C 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  18  26
ENDBRANCH   2  18
TORSDOF 12