REMARK  Name = BDB045131
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.782  -0.612   0.336  0.00  0.00    +0.004 A 
ATOM      2  C   LIG    1       -0.388  -0.679  -1.006  0.00  0.00    +0.014 A 
ATOM      3  C   LIG    1        0.844  -1.246  -1.349  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1        1.699  -1.729  -0.359  0.00  0.00    +0.122 A 
ATOM      5  C   LIG    1        1.309  -1.680   0.978  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        0.077  -1.114   1.323  0.00  0.00    +0.014 A 
ENDROOT
BRANCH   1   8
ATOM      7  N   LIG    1       -2.239   0.367   1.988  0.00  0.00    -0.084 NA
ATOM      8  C   LIG    1       -2.096  -0.015   0.749  0.00  0.00    +0.117 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -3.167   0.105  -0.275  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -3.560   1.371  -0.717  0.00  0.00    +0.010 A 
ATOM     11  C   LIG    1       -4.551   1.481  -1.692  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -5.143   0.331  -2.218  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1       -4.752  -0.932  -1.768  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -3.762  -1.050  -0.793  0.00  0.00    +0.010 A 
ENDBRANCH   8   9
BRANCH   7  15
ATOM     15  O   LIG    1       -3.526   0.860   2.243  0.00  0.00    -0.393 OA
BRANCH  15  16
ATOM     16  C   LIG    1       -3.594   1.266   3.608  0.00  0.00    +0.262 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -5.320   3.043   3.095  0.00  0.00    +0.007 C 
ATOM     18  C   LIG    1       -4.990   1.798   3.907  0.00  0.00    +0.040 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH   7  15
ENDBRANCH   1   8
BRANCH   4  19
ATOM     19  O   LIG    1        2.862  -2.297  -0.803  0.00  0.00    -0.477 OA
BRANCH  19  20
ATOM     20  C   LIG    1        4.029  -2.037   0.002  0.00  0.00    +0.285 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.385  -3.300   0.782  0.00  0.00    +0.346 C 
ATOM     22  O   LIG    1        5.279  -3.364   1.614  0.00  0.00    -0.247 OA
BRANCH  21  23
ATOM     23  O   LIG    1        3.619  -4.371   0.459  0.00  0.00    -0.478 OA
ATOM     24  H   LIG    1        2.957  -4.120  -0.224  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  20  21
BRANCH  20  25
ATOM     25  C   LIG    1        5.202  -1.709  -0.930  0.00  0.00    +0.091 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.085  -0.325  -1.526  0.00  0.00    -0.043 A 
ATOM     27  C   LIG    1        4.471  -0.135  -2.771  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1        4.348   1.148  -3.308  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        4.837   2.249  -2.608  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        5.446   2.070  -1.367  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        5.569   0.789  -0.827  0.00  0.00    +0.004 A 
ENDBRANCH  25  26
ENDBRANCH  20  25
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 11