REMARK  Name = BDB045823
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.536  -0.167   3.190  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -1.369  -1.280   3.323  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -2.625  -1.313   2.713  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -3.071  -0.225   1.955  0.00  0.00    -0.044 A 
ATOM      5  C   LIG    1       -2.233   0.889   1.823  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -0.975   0.919   2.435  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1        0.662  -0.280   3.838  0.00  0.00    -0.484 OA
BRANCH   7   8
ATOM      8  C   LIG    1        1.586   0.816   3.770  0.00  0.00    +0.308 C 
BRANCH   8  12
ATOM      9  C   LIG    1        3.677   0.254   0.973  0.00  0.00    +0.259 A 
ATOM     10  O   LIG    1        3.287   1.534   0.691  0.00  0.00    -0.333 OA
ATOM     11  N   LIG    1        2.440   1.935   1.726  0.00  0.00    -0.057 NA
ATOM     12  C   LIG    1        2.390   0.852   2.516  0.00  0.00    +0.209 A 
ATOM     13  N   LIG    1        3.165  -0.203   2.095  0.00  0.00    -0.188 NA
BRANCH   9  17
ATOM     14  C   LIG    1        6.411   0.334  -3.243  0.00  0.00    +0.044 C 
ATOM     15  C   LIG    1        5.902  -0.389  -2.031  0.00  0.00    -0.050 A 
ATOM     16  C   LIG    1        5.040   0.257  -1.130  0.00  0.00    +0.016 A 
ATOM     17  C   LIG    1        4.578  -0.394   0.026  0.00  0.00    +0.040 A 
ATOM     18  C   LIG    1        5.004  -1.708   0.269  0.00  0.00    +0.013 A 
ATOM     19  C   LIG    1        5.872  -2.353  -0.613  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1        6.323  -1.694  -1.756  0.00  0.00    +0.003 A 
ENDBRANCH   9  17
ENDBRANCH   8  12
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1       -4.425  -0.262   1.279  0.00  0.00    +0.078 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.388  -0.458  -0.248  0.00  0.00    +0.231 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.622  -1.746  -0.571  0.00  0.00    +0.334 C 
ATOM     24  O   LIG    1       -3.944  -2.870  -0.208  0.00  0.00    -0.248 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -2.512  -1.568  -1.313  0.00  0.00    -0.479 OA
ATOM     26  H   LIG    1       -2.102  -2.455  -1.363  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
BRANCH  22  27
ATOM     27  O   LIG    1       -3.898   0.740  -0.852  0.00  0.00    -0.362 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.606   1.169  -2.017  0.00  0.00    +0.113 C 
ATOM     29  C   LIG    1       -4.362   0.252  -3.210  0.00  0.00    +0.037 C 
ATOM     30  C   LIG    1       -4.121   2.580  -2.331  0.00  0.00    +0.037 C 
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 10