REMARK  Name = BDB052959
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.451  -0.097  -1.688  0.00  0.00    +0.090 A 
ATOM      2  N   LIG    1        0.497   0.462  -2.526  0.00  0.00    -0.340 N 
ATOM      3  C   LIG    1        0.325  -0.334  -3.636  0.00  0.00    +0.086 A 
ATOM      4  C   LIG    1        1.127  -1.440  -3.504  0.00  0.00    +0.020 A 
ATOM      5  C   LIG    1        1.820  -1.301  -2.281  0.00  0.00    +0.031 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1        1.904   0.478  -0.425  0.00  0.00    +0.209 C 
ATOM      7  O   LIG    1        1.315   1.380   0.167  0.00  0.00    -0.285 OA
BRANCH   6  11
ATOM      8  C   LIG    1        5.475  -0.945   1.482  0.00  0.00    +0.120 A 
ATOM      9  C   LIG    1        4.300  -0.747   2.214  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1        3.140  -0.285   1.588  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1        3.146  -0.032   0.213  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        4.324  -0.209  -0.520  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        5.484  -0.671   0.113  0.00  0.00    +0.046 A 
BRANCH   8  15
ATOM     14  C   LIG    1        7.759  -1.607   1.527  0.00  0.00    +0.277 C 
ATOM     15  O   LIG    1        6.534  -1.400   2.218  0.00  0.00    -0.495 OA
ENDBRANCH   8  15
ENDBRANCH   6  11
ENDBRANCH   1   6
BRANCH   2  16
ATOM     16  C   LIG    1       -0.229   1.715  -2.325  0.00  0.00    +0.149 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -1.555   1.484  -1.660  0.00  0.00    -0.005 C 
ATOM     18  C   LIG    1       -1.891   1.992  -0.463  0.00  0.00    +0.005 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.189   1.768   0.184  0.00  0.00    -0.025 A 
ATOM     20  C   LIG    1       -3.807   0.509   0.192  0.00  0.00    +0.012 A 
ATOM     21  C   LIG    1       -5.038   0.310   0.840  0.00  0.00    -0.036 A 
ATOM     22  C   LIG    1       -5.640   1.391   1.497  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -5.024   2.642   1.510  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -3.803   2.828   0.860  0.00  0.00    +0.008 A 
BRANCH  21  25
ATOM     25  C   LIG    1       -5.699  -1.047   0.830  0.00  0.00    +0.155 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -5.657  -1.787   2.153  0.00  0.00    +0.309 C 
ATOM     27  O   LIG    1       -5.270  -1.342   3.221  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -6.143  -3.051   2.046  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1       -6.429  -3.296   1.146  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  21  25
ENDBRANCH  18  19
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 9