REMARK  Name = BDB047391
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.106  -1.430   0.021  0.00  0.00    +0.221 A 
ATOM      2  C   LIG    1       -1.383  -2.584  -0.266  0.00  0.00    +0.044 A 
ATOM      3  C   LIG    1       -1.315  -2.971  -1.611  0.00  0.00    +0.021 A 
ATOM      4  C   LIG    1       -1.959  -2.220  -2.602  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1       -2.673  -1.076  -2.197  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -3.317  -0.325  -3.172  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -3.269  -0.679  -4.524  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -2.561  -1.809  -4.919  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -1.907  -2.580  -3.960  0.00  0.00    +0.010 A 
ATOM     10  N   LIG    1       -2.748  -0.694  -0.912  0.00  0.00    -0.213 NA
ENDROOT
BRANCH   1  11
ATOM     11  O   LIG    1       -2.157  -1.030   1.340  0.00  0.00    -0.476 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -2.898   0.160   1.622  0.00  0.00    +0.231 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -1.956   1.333   1.904  0.00  0.00    +0.041 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.220   1.881   0.676  0.00  0.00    +0.003 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -1.380   3.120  -1.512  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -2.132   2.664  -0.270  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   1  11
BRANCH   2  17
ATOM     17  C   LIG    1       -0.677  -3.380   0.808  0.00  0.00    +0.161 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -0.992  -4.771   0.628  0.00  0.00    -0.386 OA
ATOM     19  H   LIG    1       -1.962  -4.827   0.555  0.00  0.00    +0.210 HD
ENDBRANCH  17  18
BRANCH  17  20
ATOM     20  C   LIG    1        0.853  -3.224   0.780  0.00  0.00    +0.125 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.301  -1.885   1.190  0.00  0.00    -0.099 C 
ATOM     22  C   LIG    1        1.675  -0.789   1.511  0.00  0.00    -0.102 C 
BRANCH  22  23
ATOM     23  C   LIG    1        2.132   0.558   1.882  0.00  0.00    +0.089 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.493   0.499   2.582  0.00  0.00    +0.024 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.983   1.875   3.022  0.00  0.00    +0.121 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.328   2.751   1.845  0.00  0.00    +0.307 C 
ATOM     27  O   LIG    1        3.578   3.602   1.383  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1        5.565   2.443   1.368  0.00  0.00    -0.468 OA
ATOM     29  C   LIG    1        5.964   3.224   0.240  0.00  0.00    +0.280 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 14