REMARK  Name = BDB047512
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.070  -1.500  -0.438  0.00  0.00    +0.059 C 
ATOM      2  C   LIG    1       -3.028  -0.602  -1.061  0.00  0.00    -0.038 A 
ATOM      3  C   LIG    1       -1.753  -0.928  -0.578  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -0.609  -0.286  -1.036  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1       -0.748   0.720  -1.993  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -2.027   1.050  -2.472  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -1.822  -2.039   0.423  0.00  0.00    +0.036 C 
ATOM      8  C   LIG    1       -3.173   0.389  -2.016  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -3.302  -1.981   0.818  0.00  0.00    +0.016 C 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -5.446  -0.902  -0.080  0.00  0.00    +0.233 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -6.294  -0.706  -1.355  0.00  0.00    +0.335 C 
ATOM     12  O   LIG    1       -6.679   0.372  -1.786  0.00  0.00    -0.248 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -6.647  -1.867  -1.961  0.00  0.00    -0.479 OA
ATOM     14  H   LIG    1       -6.329  -2.681  -1.529  0.00  0.00    +0.295 HD
ENDBRANCH  11  13
ENDBRANCH  10  11
BRANCH  10  15
ATOM     15  O   LIG    1       -5.254   0.267   0.716  0.00  0.00    -0.365 OA
BRANCH  15  17
ATOM     16  C   LIG    1       -6.600   0.044   2.713  0.00  0.00    +0.034 C 
ATOM     17  C   LIG    1       -6.424   0.741   1.376  0.00  0.00    +0.157 C 
ENDBRANCH  15  17
ENDBRANCH  10  15
ENDBRANCH   1  10
BRANCH   5  18
ATOM     18  O   LIG    1        0.264   1.461  -2.541  0.00  0.00    -0.492 OA
BRANCH  18  19
ATOM     19  C   LIG    1        1.608   1.177  -2.146  0.00  0.00    +0.235 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.977   1.936  -0.873  0.00  0.00    +0.100 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.384   1.695  -0.472  0.00  0.00    +0.086 A 
ATOM     22  C   LIG    1        4.478   2.530  -0.549  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1        4.707   3.907  -1.017  0.00  0.00    +0.088 C 
ATOM     24  O   LIG    1        5.556   1.854  -0.052  0.00  0.00    -0.440 OA
ATOM     25  C   LIG    1        5.058   0.626   0.303  0.00  0.00    +0.228 A 
ATOM     26  N   LIG    1        3.766   0.486   0.067  0.00  0.00    -0.214 NA
BRANCH  25  27
ATOM     27  C   LIG    1        6.001  -0.331   0.875  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        5.550  -1.603   1.259  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        6.429  -2.540   1.809  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        7.773  -2.216   1.982  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        8.238  -0.957   1.606  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        7.357  -0.020   1.056  0.00  0.00    +0.013 A 
ENDBRANCH  25  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   5  18
TORSDOF 10