REMARK  Name = BDB012945
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.545   1.796   0.189  0.00  0.00    +0.092 C 
ATOM      2  C   LIG    1        0.482   1.411  -0.878  0.00  0.00    +0.130 C 
ATOM      3  N   LIG    1        1.643   0.954  -0.127  0.00  0.00    -0.294 N 
ATOM      4  C   LIG    1        2.757   0.481  -0.803  0.00  0.00    +0.264 C 
ATOM      5  O   LIG    1        2.761   0.411  -2.031  0.00  0.00    -0.268 OA
ATOM      6  C   LIG    1        1.297   0.735   1.273  0.00  0.00    +0.110 C 
ATOM      7  C   LIG    1       -0.224   0.809   1.312  0.00  0.00    +0.043 C 
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        3.896   0.069  -0.022  0.00  0.00    +0.121 A 
ATOM      9  N   LIG    1        4.360   0.676   1.109  0.00  0.00    -0.272 N 
ATOM     10  H   LIG    1        3.995   1.507   1.561  0.00  0.00    +0.189 HD
ATOM     11  N   LIG    1        5.437   0.086   1.651  0.00  0.00    -0.178 NA
ATOM     12  C   LIG    1        5.737  -0.894   0.789  0.00  0.00    +0.066 A 
ATOM     13  C   LIG    1        4.812  -0.932  -0.281  0.00  0.00    +0.057 A 
BRANCH  12  14
ATOM     14  C   LIG    1        6.930  -1.775   1.028  0.00  0.00    +0.033 C 
ATOM     15  C   LIG    1        6.521  -3.238   1.208  0.00  0.00    +0.014 C 
ATOM     16  C   LIG    1        7.962  -1.640  -0.093  0.00  0.00    +0.014 C 
ENDBRANCH  12  14
ENDBRANCH   4   8
BRANCH   1  18
ATOM     17  C   LIG    1       -2.949   2.268   0.464  0.00  0.00    +0.248 C 
ATOM     18  N   LIG    1       -1.918   1.707  -0.257  0.00  0.00    -0.307 N 
ATOM     19  H   LIG    1       -2.165   1.049  -0.991  0.00  0.00    +0.149 HD
ATOM     20  O   LIG    1       -2.762   2.967   1.455  0.00  0.00    -0.270 OA
BRANCH  17  22
ATOM     21  C   LIG    1       -4.689   0.906  -0.825  0.00  0.00    +0.133 A 
ATOM     22  C   LIG    1       -4.335   2.006  -0.025  0.00  0.00    +0.078 A 
ATOM     23  C   LIG    1       -5.329   2.922   0.353  0.00  0.00    +0.017 A 
ATOM     24  C   LIG    1       -6.642   2.774  -0.099  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.970   1.715  -0.941  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.995   0.789  -1.312  0.00  0.00    +0.046 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -3.752  -0.016  -1.210  0.00  0.00    -0.489 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -4.005  -1.215   0.988  0.00  0.00    +0.051 C 
ATOM     29  C   LIG    1       -3.784  -1.286  -0.524  0.00  0.00    +0.167 C 
ATOM     30  C   LIG    1       -4.738  -2.269  -1.196  0.00  0.00    +0.051 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  17  22
ENDBRANCH   1  18
TORSDOF 6