REMARK  Name = BDB045589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.919   0.754   0.341  0.00  0.00    +0.139 A 
ATOM      2  N   LIG    1        0.730   2.020  -0.161  0.00  0.00    -0.338 N 
ATOM      3  H   LIG    1       -0.146   2.395  -0.489  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1        1.923   2.697  -0.129  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1        2.817   1.796   0.443  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1        4.152   2.199   0.623  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1        4.540   3.488   0.214  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        3.613   4.363  -0.355  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        2.278   3.985  -0.536  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1        2.179   0.605   0.708  0.00  0.00    -0.227 NA
ENDROOT
BRANCH   1  15
ATOM     11  C   LIG    1       -2.364  -1.125  -0.005  0.00  0.00    +0.163 A 
ATOM     12  C   LIG    1       -2.105  -2.282   0.746  0.00  0.00    +0.162 A 
ATOM     13  C   LIG    1       -0.839  -2.437   1.316  0.00  0.00    +0.050 A 
ATOM     14  C   LIG    1        0.135  -1.441   1.169  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -0.130  -0.265   0.457  0.00  0.00    +0.021 A 
ATOM     16  C   LIG    1       -1.393  -0.120  -0.125  0.00  0.00    +0.061 A 
BRANCH  12  17
ATOM     17  O   LIG    1       -3.120  -3.191   0.876  0.00  0.00    -0.491 OA
ATOM     18  C   LIG    1       -2.949  -4.231   1.833  0.00  0.00    +0.277 C 
ENDBRANCH  12  17
BRANCH  11  19
ATOM     19  O   LIG    1       -3.554  -0.829  -0.623  0.00  0.00    -0.484 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -4.110  -1.899  -1.390  0.00  0.00    +0.256 C 
BRANCH  20  22
ATOM     21  C   LIG    1       -4.988  -0.072  -2.935  0.00  0.00    +0.007 C 
ATOM     22  C   LIG    1       -4.865  -1.358  -2.579  0.00  0.00    +0.006 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  11  19
ENDBRANCH   1  15
BRANCH   6  23
ATOM     23  C   LIG    1        5.129   1.295   1.253  0.00  0.00    +0.244 C 
ATOM     24  O   LIG    1        4.914   0.718   2.309  0.00  0.00    -0.270 OA
ATOM     25  N   LIG    1        6.322   1.155   0.593  0.00  0.00    -0.325 N 
ATOM     26  H   LIG    1        6.409   1.403  -0.383  0.00  0.00    +0.145 HD
ATOM     27  H   LIG    1        6.930   0.429   0.950  0.00  0.00    +0.145 HD
ENDBRANCH   6  23
TORSDOF 6