REMARK  Name = BDB047869
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.558   2.525  -0.163  0.00  0.00    -0.035 A 
ATOM      2  C   LIG    1       -1.169   2.237  -0.128  0.00  0.00    +0.003 A 
ATOM      3  C   LIG    1       -0.199   1.985  -1.139  0.00  0.00    +0.028 A 
ATOM      4  C   LIG    1        1.004   1.748  -0.521  0.00  0.00    +0.087 A 
ATOM      5  N   LIG    1        0.811   1.841   0.836  0.00  0.00    -0.341 N 
ATOM      6  C   LIG    1       -0.509   2.153   1.104  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1       -1.179   2.370   2.318  0.00  0.00    +0.026 A 
ATOM      8  C   LIG    1       -2.541   2.668   2.274  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -3.218   2.744   1.062  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -3.355   2.574  -1.449  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -3.577   1.190  -2.083  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.625   0.417  -1.259  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1       -5.805   0.296  -1.557  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -4.119  -0.170  -0.144  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1       -3.176   0.031   0.027  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1       -3.993   1.432  -3.432  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1       -4.324  -0.869  -4.230  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1       -3.579   0.446  -4.375  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   5  19
ATOM     19  C   LIG    1        1.877   1.673   1.819  0.00  0.00    +0.180 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.258   0.243   1.957  0.00  0.00    +0.102 A 
ATOM     21  C   LIG    1        1.546  -0.820   2.475  0.00  0.00    +0.127 A 
ATOM     22  C   LIG    1        0.205  -0.993   3.059  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1        2.329  -1.935   2.384  0.00  0.00    -0.440 OA
ATOM     24  C   LIG    1        3.494  -1.493   1.813  0.00  0.00    +0.228 A 
ATOM     25  N   LIG    1        3.500  -0.200   1.548  0.00  0.00    -0.212 NA
BRANCH  24  26
ATOM     26  C   LIG    1        4.540  -2.488   1.587  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1        4.368  -3.838   1.931  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        5.386  -4.768   1.703  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        6.588  -4.361   1.127  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        6.775  -3.025   0.780  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        5.756  -2.096   1.008  0.00  0.00    +0.013 A 
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH   5  19
TORSDOF 9