REMARK  Name = BDB047039
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.790   0.963  -2.742  0.00  0.00    +0.129 A 
ATOM      2  C   LIG    1        2.175   0.804  -1.489  0.00  0.00    +0.066 A 
ATOM      3  C   LIG    1        2.525   0.249  -0.218  0.00  0.00    +0.012 A 
ATOM      4  C   LIG    1        1.443   0.418   0.626  0.00  0.00    +0.097 A 
ATOM      5  N   LIG    1        0.444   1.010  -0.100  0.00  0.00    -0.328 N 
ATOM      6  C   LIG    1        0.882   1.301  -1.367  0.00  0.00    +0.147 A 
ATOM      7  N   LIG    1        0.182   1.946  -2.317  0.00  0.00    -0.218 NA
ATOM      8  C   LIG    1        0.878   2.052  -3.459  0.00  0.00    +0.225 A 
ATOM      9  N   LIG    1        2.121   1.608  -3.719  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   3  10
ATOM     10  C   LIG    1        3.767  -0.341   0.232  0.00  0.00    -0.012 A 
ATOM     11  C   LIG    1        3.860  -1.722   0.428  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1        5.064  -2.275   0.853  0.00  0.00    +0.117 A 
ATOM     13  C   LIG    1        6.178  -1.474   1.087  0.00  0.00    +0.045 A 
ATOM     14  C   LIG    1        6.085  -0.095   0.893  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1        4.882   0.472   0.467  0.00  0.00    +0.009 A 
BRANCH  12  16
ATOM     16  O   LIG    1        5.112  -3.626   1.032  0.00  0.00    -0.507 OA
ATOM     17  H   LIG    1        6.009  -3.872   1.313  0.00  0.00    +0.292 HD
ENDBRANCH  12  16
ENDBRANCH   3  10
BRANCH   5  18
ATOM     18  C   LIG    1       -0.867   1.420   0.444  0.00  0.00    +0.089 C 
ATOM     19  C   LIG    1       -1.434   0.487   1.548  0.00  0.00    +0.030 C 
ATOM     20  C   LIG    1       -2.833   0.713   0.914  0.00  0.00    +0.007 C 
ATOM     21  C   LIG    1       -2.076   0.971  -0.418  0.00  0.00    +0.030 C 
BRANCH  20  22
ATOM     22  C   LIG    1       -3.783  -0.480   0.963  0.00  0.00    +0.088 C 
BRANCH  22  23
ATOM     23  N   LIG    1       -4.963  -0.228   0.119  0.00  0.00    -0.302 NA
ATOM     24  C   LIG    1       -5.984   0.570   0.840  0.00  0.00    +0.085 C 
ATOM     25  C   LIG    1       -6.690  -0.728   1.256  0.00  0.00    +0.031 C 
ATOM     26  C   LIG    1       -5.876  -1.394   0.139  0.00  0.00    +0.085 C 
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   5  18
BRANCH   1  27
ATOM     27  N   LIG    1        4.055   0.500  -3.054  0.00  0.00    -0.343 N 
ATOM     28  H   LIG    1        4.679   0.312  -2.283  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1        4.436   0.939  -3.882  0.00  0.00    +0.144 HD
ENDBRANCH   1  27
TORSDOF 6