REMARK  Name = BDB012963
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.877   1.796  -0.872  0.00  0.00    +0.265 C 
ATOM      2  N   LIG    1        0.055   0.892  -0.399  0.00  0.00    -0.292 N 
ATOM      3  C   LIG    1       -0.139  -0.495  -0.007  0.00  0.00    +0.141 C 
ATOM      4  C   LIG    1        1.258  -1.124   0.005  0.00  0.00    +0.153 C 
ATOM      5  C   LIG    1        2.184   0.080   0.285  0.00  0.00    +0.120 C 
ATOM      6  C   LIG    1        1.468   1.214  -0.452  0.00  0.00    +0.133 C 
ATOM      7  O   LIG    1       -0.498   2.862  -1.361  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.410   0.847  -0.542  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -4.463   1.887  -1.380  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -3.183   2.269  -1.502  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -2.963   3.074  -2.080  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.287   1.493  -0.811  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -3.074   0.570  -0.152  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -5.663  -1.326  -0.558  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.671   0.143  -0.128  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -5.913   0.259   1.378  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   5  17
ATOM     17  N   LIG    1        3.561  -0.091  -0.170  0.00  0.00    -0.308 N 
ATOM     18  H   LIG    1        4.028   0.701  -0.594  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        4.366  -1.094   0.305  0.00  0.00    +0.216 C 
ATOM     20  O   LIG    1        3.978  -2.033   0.986  0.00  0.00    -0.276 OA
BRANCH  19  21
ATOM     21  C   LIG    1        5.788  -0.982  -0.101  0.00  0.00    +0.075 C 
ATOM     22  C   LIG    1        6.870  -1.024   0.953  0.00  0.00    +0.013 C 
ATOM     23  C   LIG    1        6.598   0.254   0.217  0.00  0.00    +0.013 C 
ENDBRANCH  19  21
ENDBRANCH   5  17
BRANCH   4  24
ATOM     24  O   LIG    1        1.336  -2.121   1.015  0.00  0.00    -0.388 OA
ATOM     25  H   LIG    1        2.291  -2.337   1.124  0.00  0.00    +0.210 HD
ENDBRANCH   4  24
TORSDOF 5