REMARK  Name = BDB039113
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        6.221  -0.466  -0.650  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        4.979  -1.028  -0.888  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.812  -0.288  -0.422  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.492  -0.802  -0.937  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        2.405  -1.952  -1.757  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        1.166  -2.396  -2.243  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1       -0.025  -1.745  -1.912  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.073  -0.625  -1.079  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.865   0.239  -0.552  0.00  0.00    -0.327 N 
ATOM     10  C   LIG    1       -0.199   1.196   0.188  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        1.099   0.964   0.175  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        3.667  -2.671  -2.166  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.288  -0.151  -0.601  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        4.794  -2.448  -1.161  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        6.389   0.666  -0.212  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -0.856   2.351   0.894  0.00  0.00    +0.055 C 
ATOM     17  C   LIG    1       -0.833   3.603   0.003  0.00  0.00    +0.011 C 
ATOM     18  C   LIG    1       -1.455   4.806   0.708  0.00  0.00    +0.001 C 
ATOM     19  C   LIG    1       -0.793   5.075   2.057  0.00  0.00    +0.000 C 
ATOM     20  C   LIG    1       -0.804   3.836   2.946  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1       -0.175   2.634   2.244  0.00  0.00    +0.011 C 
ENDBRANCH  10  16
BRANCH   1  23
ATOM     22  C   LIG    1        8.543  -0.759  -0.732  0.00  0.00    +0.282 C 
ATOM     23  O   LIG    1        7.245  -1.310  -0.957  0.00  0.00    -0.454 OA
ENDBRANCH   1  23
BRANCH   9  24
ATOM     24  C   LIG    1       -2.294   0.150  -0.800  0.00  0.00    +0.128 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.006  -0.935   0.040  0.00  0.00    +0.022 C 
ATOM     26  C   LIG    1       -4.448  -1.151  -0.484  0.00  0.00    +0.102 C 
ATOM     27  C   LIG    1       -5.423  -1.685   0.582  0.00  0.00    +0.015 C 
ATOM     28  C   LIG    1       -4.718  -2.501   1.659  0.00  0.00    +0.001 C 
ATOM     29  C   LIG    1       -3.652  -1.687   2.387  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1       -3.030  -0.580   1.534  0.00  0.00    +0.006 C 
BRANCH  26  31
ATOM     31  C   LIG    1       -4.408  -2.036  -1.714  0.00  0.00    +0.308 C 
ATOM     32  O   LIG    1       -4.290  -1.636  -2.861  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -4.430  -3.353  -1.453  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1       -4.377  -3.781  -2.334  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  26  31
ENDBRANCH  24  25
ENDBRANCH   9  24
TORSDOF 6