REMARK  Name = BDB047985
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.075   0.601  -2.360  0.00  0.00    +0.126 A 
ATOM      2  C   LIG    1       -0.930  -0.045  -2.864  0.00  0.00    +0.012 A 
ATOM      3  C   LIG    1       -0.318   0.454  -4.029  0.00  0.00    +0.009 A 
ATOM      4  C   LIG    1       -0.838   1.565  -4.688  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1       -1.976   2.193  -4.191  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -2.593   1.714  -3.033  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -2.610   0.065  -1.217  0.00  0.00    -0.488 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -3.669   0.779  -0.580  0.00  0.00    +0.256 C 
BRANCH   8  11
ATOM      9  C   LIG    1       -3.904   1.885   2.371  0.00  0.00    +0.039 C 
ATOM     10  C   LIG    1       -4.132   0.462   1.932  0.00  0.00    -0.073 C 
ATOM     11  C   LIG    1       -4.020   0.015   0.664  0.00  0.00    +0.012 C 
BRANCH  10  12
ATOM     12  C   LIG    1       -4.493  -0.507   3.046  0.00  0.00    +0.041 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -5.925  -0.357   3.554  0.00  0.00    +0.125 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -6.942  -0.694   2.502  0.00  0.00    +0.305 C 
ATOM     15  O   LIG    1       -7.763   0.071   2.023  0.00  0.00    -0.251 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -6.906  -1.987   2.127  0.00  0.00    -0.481 OA
ATOM     17  H   LIG    1       -7.618  -2.058   1.457  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  C   LIG    1       -0.325  -1.252  -2.178  0.00  0.00    +0.146 C 
BRANCH  18  19
ATOM     19  N   LIG    1        0.863  -0.929  -1.386  0.00  0.00    -0.296 N 
ATOM     20  C   LIG    1        2.114  -1.169  -1.948  0.00  0.00    +0.247 C 
ATOM     21  O   LIG    1        2.285  -1.565  -3.100  0.00  0.00    -0.270 OA
ATOM     22  C   LIG    1        0.632  -0.226  -0.128  0.00  0.00    +0.132 C 
BRANCH  20  23
ATOM     23  C   LIG    1        3.323  -0.958  -1.127  0.00  0.00    +0.037 A 
ATOM     24  C   LIG    1        3.535  -1.713   0.029  0.00  0.00    +0.014 A 
ATOM     25  C   LIG    1        4.699  -1.516   0.778  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1        5.669  -0.580   0.379  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        5.446   0.149  -0.802  0.00  0.00    +0.012 A 
ATOM     28  C   LIG    1        4.283  -0.041  -1.556  0.00  0.00    +0.014 A 
BRANCH  26  29
ATOM     29  C   LIG    1        6.886  -0.371   1.162  0.00  0.00    +0.135 A 
ATOM     30  O   LIG    1        6.967  -1.046   2.350  0.00  0.00    -0.463 OA
ATOM     31  C   LIG    1        8.152  -0.719   2.925  0.00  0.00    +0.196 A 
ATOM     32  C   LIG    1        8.847   0.157   2.128  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1        8.031   0.385   0.992  0.00  0.00    +0.050 A 
ENDBRANCH  26  29
ENDBRANCH  20  23
ENDBRANCH  18  19
ENDBRANCH   2  18
TORSDOF 11