REMARK  Name = BDB047289
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.410  -0.415  -1.268  0.00  0.00    -0.003 A 
ATOM      2  C   LIG    1       -1.179   0.939  -0.892  0.00  0.00    +0.132 A 
ATOM      3  C   LIG    1       -2.250   1.817  -0.613  0.00  0.00    +0.039 A 
ATOM      4  C   LIG    1       -3.523   1.265  -0.650  0.00  0.00    +0.164 A 
ATOM      5  O   LIG    1       -4.706   1.949  -0.387  0.00  0.00    -0.407 OA
ATOM      6  C   LIG    1       -5.684   0.959  -0.542  0.00  0.00    +0.421 A 
ATOM      7  N   LIG    1       -5.112  -0.239  -0.920  0.00  0.00    -0.274 N 
ATOM      8  O   LIG    1       -6.875   1.164  -0.356  0.00  0.00    -0.223 OA
ATOM      9  C   LIG    1       -3.750  -0.056  -0.974  0.00  0.00    +0.091 A 
ATOM     10  C   LIG    1       -2.726  -0.916  -1.292  0.00  0.00    +0.037 A 
ENDROOT
BRANCH   7  11
ATOM     11  C   LIG    1       -5.814  -1.481  -1.116  0.00  0.00    +0.125 C 
ATOM     12  C   LIG    1       -5.874  -2.310   0.156  0.00  0.00    +0.027 C 
ENDBRANCH   7  11
BRANCH   1  13
ATOM     13  C   LIG    1       -0.294  -1.347  -1.691  0.00  0.00    +0.038 C 
BRANCH  13  15
ATOM     14  C   LIG    1        1.123  -3.342  -1.086  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -0.032  -2.449  -0.661  0.00  0.00    +0.001 C 
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  16
ATOM     16  O   LIG    1        0.113   1.414  -0.902  0.00  0.00    -0.472 OA
BRANCH  16  17
ATOM     17  C   LIG    1        0.717   1.424   0.406  0.00  0.00    +0.311 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.944   0.522   0.434  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1        2.861   0.512  -0.626  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1        3.999  -0.298  -0.578  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1        4.254  -1.109   0.536  0.00  0.00    -0.045 A 
ATOM     22  C   LIG    1        3.345  -1.085   1.603  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1        2.207  -0.276   1.556  0.00  0.00    +0.008 A 
BRANCH  21  24
ATOM     24  C   LIG    1        5.479  -2.004   0.609  0.00  0.00    +0.013 C 
ATOM     25  C   LIG    1        6.776  -1.195   0.533  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1        5.445  -3.085  -0.475  0.00  0.00    +0.012 C 
ENDBRANCH  21  24
ENDBRANCH  17  18
BRANCH  17  27
ATOM     27  C   LIG    1        1.138   2.840   0.831  0.00  0.00    +0.351 C 
ATOM     28  O   LIG    1        1.171   3.261   1.980  0.00  0.00    -0.246 OA
BRANCH  27  29
ATOM     29  O   LIG    1        1.535   3.640  -0.182  0.00  0.00    -0.478 OA
ATOM     30  H   LIG    1        1.804   4.472   0.260  0.00  0.00    +0.295 HD
ENDBRANCH  27  29
ENDBRANCH  17  27
ENDBRANCH  16  17
ENDBRANCH   2  16
BRANCH   3  31
ATOM     31  C   LIG    1       -2.081   3.286  -0.326  0.00  0.00    +0.042 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -2.281   3.620   1.155  0.00  0.00    +0.001 C 
ATOM     33  C   LIG    1       -2.007   5.090   1.432  0.00  0.00    +0.004 C 
ENDBRANCH  31  32
ENDBRANCH   3  31
TORSDOF 11