REMARK  Name = BDB044061
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -6.323  -0.144   0.344  0.00  0.00    +0.079 A 
ATOM      2  C   LIG    1       -5.420   0.162  -0.658  0.00  0.00    +0.152 A 
ATOM      3  O   LIG    1       -4.046   0.101  -0.581  0.00  0.00    -0.451 OA
ATOM      4  C   LIG    1       -3.566   0.500  -1.821  0.00  0.00    +0.176 C 
ATOM      5  C   LIG    1       -4.687   0.828  -2.738  0.00  0.00    +0.231 C 
ATOM      6  O   LIG    1       -4.650   1.200  -3.890  0.00  0.00    -0.283 OA
ATOM      7  C   LIG    1       -2.277   0.570  -2.177  0.00  0.00    +0.058 C 
ATOM      8  C   LIG    1       -5.864   0.589  -1.911  0.00  0.00    +0.068 A 
ATOM      9  C   LIG    1       -7.200   0.733  -2.229  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -8.125   0.432  -1.230  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -7.692  -0.001   0.041  0.00  0.00    +0.017 A 
ENDROOT
BRANCH   7  12
ATOM     12  C   LIG    1       -1.157   0.237  -1.292  0.00  0.00    -0.021 A 
ATOM     13  C   LIG    1       -0.140  -0.598  -1.765  0.00  0.00    +0.011 A 
ATOM     14  C   LIG    1        0.955  -0.926  -0.953  0.00  0.00    +0.046 A 
ATOM     15  C   LIG    1        1.050  -0.412   0.338  0.00  0.00    +0.121 A 
ATOM     16  C   LIG    1        0.043   0.436   0.805  0.00  0.00    +0.046 A 
ATOM     17  C   LIG    1       -1.050   0.766  -0.003  0.00  0.00    +0.011 A 
BRANCH  15  18
ATOM     18  O   LIG    1        2.049  -0.645   1.238  0.00  0.00    -0.491 OA
BRANCH  18  19
ATOM     19  C   LIG    1        3.162  -1.458   0.857  0.00  0.00    +0.244 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.239  -0.658   0.095  0.00  0.00    +0.125 C 
BRANCH  20  21
ATOM     21  N   LIG    1        4.880   0.400   0.895  0.00  0.00    -0.295 NA
ATOM     22  C   LIG    1        5.817  -0.109   1.918  0.00  0.00    +0.112 C 
ATOM     23  C   LIG    1        7.298   0.073   1.543  0.00  0.00    +0.175 C 
ATOM     24  O   LIG    1        7.660   1.437   1.296  0.00  0.00    -0.377 OA
ATOM     25  C   LIG    1        6.570   2.228   0.801  0.00  0.00    +0.175 C 
ATOM     26  C   LIG    1        5.541   1.395   0.025  0.00  0.00    +0.112 C 
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH   7  12
BRANCH   1  30
ATOM     27  N   LIG    1       -4.617  -0.803   1.973  0.00  0.00    -0.325 N 
ATOM     28  H   LIG    1       -4.370  -1.144   2.893  0.00  0.00    +0.145 HD
ATOM     29  H   LIG    1       -3.879  -0.688   1.290  0.00  0.00    +0.145 HD
ATOM     30  C   LIG    1       -5.940  -0.607   1.703  0.00  0.00    +0.245 C 
ATOM     31  O   LIG    1       -6.787  -0.815   2.564  0.00  0.00    -0.270 OA
ENDBRANCH   1  30
TORSDOF 6