REMARK  Name = BDB045954
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.336   1.322   0.377  0.00  0.00    +0.021 C 
ATOM      2  C   LIG    1       -2.451   0.673   0.169  0.00  0.00    +0.004 C 
ATOM      3  C   LIG    1       -2.668   0.079  -1.175  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -3.670   0.504  -2.069  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1       -3.774  -0.092  -3.335  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -2.910  -1.119  -3.715  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -1.926  -1.554  -2.834  0.00  0.00    +0.001 A 
ATOM      8  O   LIG    1       -4.569   1.527  -1.864  0.00  0.00    -0.438 OA
ATOM      9  C   LIG    1       -4.899   1.718  -0.593  0.00  0.00    +0.429 C 
ATOM     10  O   LIG    1       -5.186   1.893   0.691  0.00  0.00    -0.438 OA
ATOM     11  C   LIG    1       -4.590   0.973   1.522  0.00  0.00    +0.134 A 
ATOM     12  C   LIG    1       -5.333   0.676   2.675  0.00  0.00    +0.046 A 
ATOM     13  C   LIG    1       -4.845  -0.218   3.627  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1       -3.603  -0.816   3.441  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -2.847  -0.514   2.306  0.00  0.00    +0.012 A 
ATOM     16  C   LIG    1       -1.805  -0.961  -1.576  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1       -3.323   0.386   1.335  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  18
ATOM     18  C   LIG    1        0.020   2.018   0.598  0.00  0.00    +0.232 C 
BRANCH  18  19
ATOM     19  O   LIG    1        1.221   2.567   0.773  0.00  0.00    -0.472 OA
BRANCH  19  23
ATOM     20  C   LIG    1        4.319  -0.114   0.036  0.00  0.00    -0.036 A 
ATOM     21  C   LIG    1        3.365   0.109  -0.957  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1        2.319   1.006  -0.730  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        2.223   1.669   0.499  0.00  0.00    +0.122 A 
ATOM     24  C   LIG    1        3.194   1.469   1.482  0.00  0.00    +0.046 A 
ATOM     25  C   LIG    1        4.238   0.571   1.252  0.00  0.00    +0.008 A 
BRANCH  20  26
ATOM     26  C   LIG    1        5.388  -1.040  -0.171  0.00  0.00    +0.066 C 
BRANCH  26  27
ATOM     27  C   LIG    1        6.493  -1.940  -0.262  0.00  0.00    +0.222 C 
BRANCH  27  28
ATOM     28  C   LIG    1        7.485  -2.069   0.909  0.00  0.00    +0.392 C 
ATOM     29  O   LIG    1        8.433  -2.886   0.721  0.00  0.00    -0.243 OA
ATOM     30  O   LIG    1        7.243  -1.355   1.925  0.00  0.00    -0.243 OA
ENDBRANCH  27  28
BRANCH  27  31
ATOM     31  O   LIG    1        6.784  -2.685  -1.394  0.00  0.00    -0.345 OA
BRANCH  31  33
ATOM     32  C   LIG    1        4.683  -2.861  -3.353  0.00  0.00    +0.035 C 
ATOM     33  C   LIG    1        5.800  -2.750  -2.282  0.00  0.00    +0.143 C 
ENDBRANCH  31  33
ENDBRANCH  27  31
ENDBRANCH  26  27
ENDBRANCH  20  26
ENDBRANCH  19  23
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 8