REMARK  Name = BDB048854
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.901  -0.869   0.749  0.00  0.00    -0.007 C 
ATOM      2  C   LIG    1       -1.321  -0.984   2.129  0.00  0.00    +0.038 C 
ATOM      3  C   LIG    1        0.057  -1.651   2.130  0.00  0.00    +0.007 C 
ATOM      4  C   LIG    1        0.942  -1.091   1.016  0.00  0.00    +0.023 C 
ATOM      5  C   LIG    1        0.310  -1.334  -0.374  0.00  0.00    +0.080 C 
ATOM      6  C   LIG    1       -1.174  -1.044  -0.369  0.00  0.00    -0.001 C 
ENDROOT
BRANCH   1  15
ATOM      7  O   LIG    1       -6.307  -1.891   1.930  0.00  0.00    -0.267 OA
ATOM      8  C   LIG    1       -5.561  -1.169   1.278  0.00  0.00    +0.259 A 
ATOM      9  C   LIG    1       -6.068  -0.102   0.401  0.00  0.00    +0.065 A 
ATOM     10  C   LIG    1       -5.125   0.639  -0.315  0.00  0.00    +0.078 A 
ATOM     11  C   LIG    1       -5.577   1.656  -1.158  0.00  0.00    +0.028 A 
ATOM     12  C   LIG    1       -6.944   1.923  -1.281  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1       -7.874   1.173  -0.559  0.00  0.00    +0.001 A 
ATOM     14  N   LIG    1       -3.744   0.400  -0.218  0.00  0.00    -0.229 NA
ATOM     15  C   LIG    1       -3.340  -0.539   0.575  0.00  0.00    +0.137 A 
ATOM     16  C   LIG    1       -7.438   0.154   0.286  0.00  0.00    +0.015 A 
ATOM     17  N   LIG    1       -4.198  -1.308   1.316  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1       -3.860  -2.066   1.890  0.00  0.00    +0.170 HD
ENDBRANCH   1  15
BRANCH   5  19
ATOM     19  N   LIG    1        0.928  -0.642  -1.513  0.00  0.00    -0.292 NA
ATOM     20  C   LIG    1        2.112  -1.294  -2.078  0.00  0.00    +0.090 C 
ATOM     21  C   LIG    1        3.424  -1.035  -1.319  0.00  0.00    +0.051 C 
ATOM     22  C   LIG    1        3.556   0.399  -0.867  0.00  0.00    -0.042 C 
ATOM     23  C   LIG    1        2.492   1.223  -0.903  0.00  0.00    -0.008 C 
ATOM     24  C   LIG    1        1.123   0.802  -1.365  0.00  0.00    +0.112 C 
BRANCH  22  25
ATOM     25  C   LIG    1        4.875   0.862  -0.388  0.00  0.00    -0.022 A 
ATOM     26  C   LIG    1        5.409   2.086  -0.820  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        6.664   2.516  -0.379  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        7.403   1.726   0.498  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        6.890   0.507   0.932  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        5.635   0.076   0.490  0.00  0.00    +0.008 A 
ENDBRANCH  22  25
ENDBRANCH   5  19
TORSDOF 3