REMARK  Name = BDB044594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.065  -0.501   0.009  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -1.298  -0.133   0.503  0.00  0.00    -0.308 N 
ATOM      3  H   LIG    1       -1.303   0.444   1.337  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.088  -0.870  -1.157  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1        1.090  -0.458   1.034  0.00  0.00    +0.161 C 
BRANCH   5   7
ATOM      6  C   LIG    1        2.998   0.749   0.043  0.00  0.00    +0.214 C 
ATOM      7  N   LIG    1        2.349  -0.443   0.294  0.00  0.00    -0.304 N 
ATOM      8  H   LIG    1        2.436  -1.154  -0.424  0.00  0.00    +0.149 HD
ATOM      9  O   LIG    1        2.680   1.810   0.569  0.00  0.00    -0.276 OA
BRANCH   6  10
ATOM     10  C   LIG    1        4.131   0.599  -0.957  0.00  0.00    +0.098 C 
BRANCH  10  12
ATOM     11  C   LIG    1        5.902   2.033   0.149  0.00  0.00    +0.008 C 
ATOM     12  C   LIG    1        5.011   1.852  -1.082  0.00  0.00    -0.008 C 
ATOM     13  C   LIG    1        5.880   1.760  -2.338  0.00  0.00    +0.008 C 
ENDBRANCH  10  12
ENDBRANCH   6  10
ENDBRANCH   5   7
BRANCH   5  14
ATOM     14  C   LIG    1        0.999  -1.634   2.030  0.00  0.00    +0.012 C 
ATOM     15  C   LIG    1        1.181  -3.005   1.371  0.00  0.00    +0.009 C 
ATOM     16  C   LIG    1        2.013  -1.465   3.166  0.00  0.00    +0.009 C 
ENDBRANCH   5  14
ENDBRANCH   1   5
BRANCH   2  17
ATOM     17  C   LIG    1       -2.498  -0.103  -0.346  0.00  0.00    +0.102 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.543   1.197  -1.210  0.00  0.00    +0.143 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -1.270   1.466  -1.830  0.00  0.00    -0.389 OA
ATOM     20  H   LIG    1       -0.815   0.606  -1.963  0.00  0.00    +0.210 HD
ENDBRANCH  18  19
BRANCH  18  21
ATOM     21  C   LIG    1       -3.571   1.115  -2.343  0.00  0.00    +0.128 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.949   2.501  -2.811  0.00  0.00    +0.213 C 
ATOM     23  O   LIG    1       -5.085   2.952  -2.721  0.00  0.00    -0.276 OA
ATOM     24  N   LIG    1       -2.934   3.221  -3.368  0.00  0.00    -0.329 N 
ATOM     25  H   LIG    1       -1.976   2.970  -3.129  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1       -3.124   4.192  -3.575  0.00  0.00    +0.145 HD
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  17  18
BRANCH  17  27
ATOM     27  C   LIG    1       -3.756  -0.246   0.542  0.00  0.00    +0.028 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -4.114  -1.701   0.917  0.00  0.00    -0.015 C 
ATOM     29  C   LIG    1       -5.432  -1.719   1.699  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1       -3.031  -2.409   1.729  0.00  0.00    +0.007 C 
ENDBRANCH  27  28
ENDBRANCH  17  27
ENDBRANCH   2  17
TORSDOF 12