REMARK  Name = BDB012689
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.928   4.535   1.806  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1        1.194   3.283   1.021  0.00  0.00    -0.050 A 
ATOM      3  C   LIG    1        0.164   2.348   0.821  0.00  0.00    +0.016 A 
ATOM      4  C   LIG    1        0.411   1.187   0.056  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1       -0.349   0.046  -0.352  0.00  0.00    +0.153 A 
ATOM      6  N   LIG    1        0.384  -0.777  -1.102  0.00  0.00    -0.155 NA
ATOM      7  N   LIG    1        1.600  -0.198  -1.157  0.00  0.00    -0.262 N 
ATOM      8  C   LIG    1        1.676   1.003  -0.494  0.00  0.00    +0.071 A 
ATOM      9  C   LIG    1        2.716   1.925  -0.322  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1        2.449   3.068   0.440  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   5  11
ATOM     11  N   LIG    1       -1.647  -0.110   0.009  0.00  0.00    -0.296 N 
ATOM     12  H   LIG    1       -2.054   0.631   0.585  0.00  0.00    +0.154 HD
BRANCH  11  13
ATOM     13  C   LIG    1       -2.584  -1.137  -0.255  0.00  0.00    +0.065 A 
ATOM     14  C   LIG    1       -3.907  -1.071   0.235  0.00  0.00    +0.083 A 
ATOM     15  C   LIG    1       -4.824  -2.096  -0.038  0.00  0.00    +0.036 A 
ATOM     16  C   LIG    1       -4.402  -3.169  -0.796  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1       -3.157  -3.281  -1.287  0.00  0.00    -0.261 NA
ATOM     18  C   LIG    1       -2.287  -2.273  -1.008  0.00  0.00    +0.134 A 
BRANCH  14  19
ATOM     19  C   LIG    1       -4.340   0.094   1.051  0.00  0.00    +0.339 C 
ATOM     20  O   LIG    1       -3.638   1.042   1.362  0.00  0.00    -0.245 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -5.625   0.027   1.442  0.00  0.00    -0.477 OA
ATOM     22  H   LIG    1       -5.766   0.847   1.962  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  14  19
ENDBRANCH  11  13
ENDBRANCH   5  11
BRANCH   7  23
ATOM     23  C   LIG    1        2.653  -0.831  -1.942  0.00  0.00    +0.147 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.568  -1.766  -1.200  0.00  0.00    +0.010 C 
ATOM     25  C   LIG    1        3.038  -2.827  -0.266  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1        3.849  -1.683   0.283  0.00  0.00    +0.005 C 
ENDBRANCH  23  24
ENDBRANCH   7  23
TORSDOF 6