REMARK  Name = BDB046168
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.888   0.791  -1.367  0.00  0.00    +0.040 A 
ATOM      2  C   LIG    1       -3.260   0.527  -1.504  0.00  0.00    +0.174 A 
ATOM      3  C   LIG    1       -4.208   0.647  -0.501  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1       -5.440   0.296  -1.135  0.00  0.00    +0.121 A 
ATOM      5  N   LIG    1       -5.229  -0.046  -2.417  0.00  0.00    -0.077 NA
ATOM      6  C   LIG    1       -3.787   1.055   0.777  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -2.431   1.340   0.971  0.00  0.00    +0.047 A 
ATOM      8  O   LIG    1       -3.878   0.120  -2.646  0.00  0.00    -0.354 OA
ATOM      9  C   LIG    1       -1.506   1.192  -0.072  0.00  0.00    +0.127 A 
ENDROOT
BRANCH   4  10
ATOM     10  C   LIG    1       -6.788   0.279  -0.567  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1       -7.224   1.304   0.285  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1       -8.517   1.284   0.819  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -9.385   0.240   0.504  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -8.966  -0.783  -0.347  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -7.676  -0.760  -0.884  0.00  0.00    +0.010 A 
ENDBRANCH   4  10
BRANCH   1  16
ATOM     16  C   LIG    1       -0.923   0.707  -2.520  0.00  0.00    +0.042 C 
BRANCH  16  18
ATOM     17  C   LIG    1        0.019  -1.630  -2.121  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -0.729  -0.708  -3.074  0.00  0.00    +0.001 C 
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   9  19
ATOM     19  O   LIG    1       -0.200   1.555   0.159  0.00  0.00    -0.491 OA
BRANCH  19  20
ATOM     20  C   LIG    1        0.484   0.596   0.980  0.00  0.00    +0.232 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.663   1.308   1.639  0.00  0.00    +0.082 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.446   0.385   2.566  0.00  0.00    +0.232 C 
BRANCH  22  23
ATOM     23  O   LIG    1        2.973  -0.740   1.860  0.00  0.00    -0.492 OA
BRANCH  23  24
ATOM     24  C   LIG    1        4.232  -0.655   1.336  0.00  0.00    +0.121 A 
ATOM     25  C   LIG    1        5.010   0.497   1.237  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        6.293   0.436   0.680  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        6.814  -0.780   0.215  0.00  0.00    -0.037 A 
ATOM     28  C   LIG    1        6.022  -1.930   0.296  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1        4.742  -1.862   0.851  0.00  0.00    +0.046 A 
BRANCH  27  30
ATOM     30  C   LIG    1        8.216  -0.846  -0.346  0.00  0.00    +0.155 C 
BRANCH  30  31
ATOM     31  C   LIG    1        9.321  -0.575   0.656  0.00  0.00    +0.309 C 
ATOM     32  O   LIG    1       10.391  -0.069   0.345  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        9.076  -0.989   1.920  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1        8.192  -1.387   2.044  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   9  19
TORSDOF 12