REMARK  Name = BDB047561
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.438   0.208   0.729  0.00  0.00    -0.492 OA
ENDROOT
BRANCH   1   6
ATOM      2  C   LIG    1       -4.892   0.179  -1.141  0.00  0.00    +0.033 C 
ATOM      3  C   LIG    1       -3.460   0.313  -0.693  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -3.017  -0.842  -0.041  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1       -1.730  -0.939   0.473  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1       -0.860   0.140   0.305  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1       -1.303   1.292  -0.369  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -4.103  -1.866   0.045  0.00  0.00    +0.036 C 
ATOM      9  C   LIG    1       -2.603   1.385  -0.873  0.00  0.00    +0.008 A 
ATOM     10  C   LIG    1       -5.096  -1.349  -1.004  0.00  0.00    +0.013 C 
BRANCH   2  11
ATOM     11  C   LIG    1       -5.937   1.038  -0.389  0.00  0.00    +0.105 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -6.923  -0.082   1.696  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1       -5.950   0.959   1.153  0.00  0.00    +0.012 C 
ENDBRANCH  11  13
BRANCH  11  14
ATOM     14  C   LIG    1       -5.835   2.464  -0.899  0.00  0.00    +0.308 C 
ATOM     15  O   LIG    1       -6.234   2.850  -1.988  0.00  0.00    -0.251 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -5.206   3.321  -0.078  0.00  0.00    -0.480 OA
ATOM     17  H   LIG    1       -5.215   4.174  -0.562  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   2  11
ENDBRANCH   1   6
BRANCH   1  18
ATOM     18  C   LIG    1        0.996  -0.896   1.447  0.00  0.00    +0.235 C 
BRANCH  18  19
ATOM     19  C   LIG    1        1.517  -1.985   0.508  0.00  0.00    +0.100 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.758  -1.577  -0.203  0.00  0.00    +0.086 A 
ATOM     21  C   LIG    1        2.910  -0.830  -1.352  0.00  0.00    +0.125 A 
ATOM     22  C   LIG    1        1.989  -0.160  -2.286  0.00  0.00    +0.088 C 
ATOM     23  O   LIG    1        4.247  -0.719  -1.608  0.00  0.00    -0.444 OA
ATOM     24  C   LIG    1        4.842  -1.408  -0.585  0.00  0.00    +0.200 A 
ATOM     25  N   LIG    1        3.997  -1.950   0.271  0.00  0.00    -0.218 NA
BRANCH  24  26
ATOM     26  C   LIG    1        6.327  -1.463  -0.593  0.00  0.00    +0.131 C 
BRANCH  26  27
ATOM     27  C   LIG    1        6.965  -0.277   0.097  0.00  0.00    -0.038 A 
ATOM     28  C   LIG    1        7.103  -0.261   1.494  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        7.677   0.839   2.133  0.00  0.00    +0.038 A 
ATOM     30  C   LIG    1        8.106   1.924   1.378  0.00  0.00    +0.123 A 
ATOM     31  F   LIG    1        8.657   2.979   1.992  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1        7.969   1.932  -0.005  0.00  0.00    +0.038 A 
ATOM     33  C   LIG    1        7.395   0.834  -0.647  0.00  0.00    +0.007 A 
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 10