REMARK  Name = BDB054044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.575  -1.085   0.887  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -1.496  -2.033   1.337  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -2.721  -2.206   0.688  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -3.044  -1.429  -0.431  0.00  0.00    -0.044 A 
ATOM      5  C   LIG    1       -2.116  -0.483  -0.881  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -0.890  -0.311  -0.228  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1        0.580  -1.019   1.615  0.00  0.00    -0.490 OA
BRANCH   7   8
ATOM      8  C   LIG    1        1.524  -0.011   1.240  0.00  0.00    +0.248 C 
BRANCH   8   9
ATOM      9  C   LIG    1        2.702  -0.068   2.218  0.00  0.00    +0.150 C 
BRANCH   9  11
ATOM     10  C   LIG    1        3.923   1.965   2.985  0.00  0.00    +0.134 C 
ATOM     11  N   LIG    1        3.678   0.985   1.941  0.00  0.00    -0.285 N 
BRANCH  11  12
ATOM     12  C   LIG    1        4.679   0.757   1.059  0.00  0.00    +0.291 A 
ATOM     13  O   LIG    1        4.533  -0.303   0.199  0.00  0.00    -0.424 OA
ATOM     14  C   LIG    1        5.663  -0.277  -0.561  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        6.433   0.789  -0.132  0.00  0.00    +0.111 A 
ATOM     16  C   LIG    1        7.660   1.036  -0.761  0.00  0.00    +0.031 A 
ATOM     17  C   LIG    1        8.052   0.182  -1.804  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1        7.241  -0.888  -2.207  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1        6.012  -1.145  -1.587  0.00  0.00    +0.048 A 
ATOM     20  N   LIG    1        5.796   1.437   0.894  0.00  0.00    -0.195 NA
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1       -4.368  -1.608  -1.137  0.00  0.00    +0.078 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -5.400  -0.485  -0.911  0.00  0.00    +0.231 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.638  -0.251   0.594  0.00  0.00    +0.334 C 
ATOM     24  O   LIG    1       -5.412   0.800   1.176  0.00  0.00    -0.248 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -6.194  -1.310   1.234  0.00  0.00    -0.479 OA
ATOM     26  H   LIG    1       -6.398  -2.080   0.674  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
BRANCH  22  27
ATOM     27  O   LIG    1       -4.958   0.677  -1.621  0.00  0.00    -0.356 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -5.989   1.422  -2.288  0.00  0.00    +0.274 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -7.074   2.068  -1.425  0.00  0.00    +0.413 C 
ATOM     30  F   LIG    1       -7.777   1.130  -0.749  0.00  0.00    -0.168 F 
ATOM     31  F   LIG    1       -6.577   2.958  -0.548  0.00  0.00    -0.168 F 
ATOM     32  F   LIG    1       -7.957   2.725  -2.217  0.00  0.00    -0.168 F 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 12