REMARK  Name = BDB045827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.269   1.052   0.046  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1       -1.886  -0.104   0.734  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.786  -0.850   0.304  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -0.051  -0.457  -0.815  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -0.429   0.692  -1.508  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -1.532   1.441  -1.080  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.463   1.864   0.501  0.00  0.00    +0.078 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -4.837   1.243   0.185  0.00  0.00    +0.231 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -4.954   1.011  -1.326  0.00  0.00    +0.334 C 
ATOM     10  O   LIG    1       -4.812   1.868  -2.189  0.00  0.00    -0.248 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -5.254  -0.254  -1.679  0.00  0.00    -0.479 OA
ATOM     12  H   LIG    1       -5.237  -0.249  -2.657  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  O   LIG    1       -5.022   0.093   1.012  0.00  0.00    -0.362 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -7.420  -0.291   0.697  0.00  0.00    +0.037 C 
ATOM     15  C   LIG    1       -6.287   0.015   1.671  0.00  0.00    +0.113 C 
ATOM     16  C   LIG    1       -6.174  -1.093   2.713  0.00  0.00    +0.037 C 
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  17
ATOM     17  O   LIG    1        0.998  -1.277  -1.126  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.817  -0.899  -2.235  0.00  0.00    +0.237 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.936  -1.924  -2.397  0.00  0.00    +0.120 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.991  -1.776  -1.365  0.00  0.00    +0.175 A 
ATOM     21  N   LIG    1        4.796  -0.666  -1.296  0.00  0.00    -0.192 NA
ATOM     22  C   LIG    1        5.573  -0.949  -0.271  0.00  0.00    +0.259 A 
ATOM     23  O   LIG    1        5.308  -2.174   0.278  0.00  0.00    -0.333 OA
ATOM     24  N   LIG    1        4.260  -2.726  -0.461  0.00  0.00    -0.061 NA
BRANCH  22  25
ATOM     25  C   LIG    1        6.643  -0.165   0.332  0.00  0.00    +0.042 A 
ATOM     26  C   LIG    1        7.381  -0.633   1.428  0.00  0.00    +0.051 A 
ATOM     27  C   LIG    1        8.395   0.152   1.970  0.00  0.00    +0.124 A 
ATOM     28  F   LIG    1        9.092  -0.309   3.017  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1        8.698   1.403   1.447  0.00  0.00    +0.038 A 
ATOM     30  C   LIG    1        7.974   1.882   0.359  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1        6.954   1.102  -0.194  0.00  0.00    +0.013 A 
ENDBRANCH  22  25
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 11