REMARK  Name = BDB045579
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.213   0.773   0.425  0.00  0.00    +0.139 A 
ATOM      2  N   LIG    1       -1.858   1.984   0.531  0.00  0.00    -0.338 N 
ATOM      3  H   LIG    1       -1.410   2.886   0.570  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1       -3.211   1.766   0.591  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -3.343   0.381   0.542  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1       -4.636  -0.173   0.588  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -5.745   0.690   0.682  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -5.571   2.075   0.729  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -4.294   2.644   0.685  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1       -2.102  -0.203   0.422  0.00  0.00    -0.227 NA
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        3.034   0.165   0.196  0.00  0.00    +0.059 A 
ATOM     12  C   LIG    1        2.161  -0.913   0.375  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        0.780  -0.692   0.446  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1        0.242   0.601   0.343  0.00  0.00    +0.017 A 
ATOM     15  C   LIG    1        1.125   1.675   0.159  0.00  0.00    +0.012 A 
ATOM     16  C   LIG    1        2.507   1.458   0.087  0.00  0.00    +0.015 A 
BRANCH  11  17
ATOM     17  C   LIG    1        4.510  -0.004   0.112  0.00  0.00    +0.339 C 
ATOM     18  O   LIG    1        5.282   0.929  -0.049  0.00  0.00    -0.245 OA
BRANCH  17  19
ATOM     19  O   LIG    1        4.850  -1.310   0.233  0.00  0.00    -0.461 OA
BRANCH  19  21
ATOM     20  C   LIG    1        6.686  -1.784  -1.273  0.00  0.00    +0.048 C 
ATOM     21  C   LIG    1        6.254  -1.599   0.170  0.00  0.00    +0.229 C 
ENDBRANCH  19  21
ENDBRANCH  17  19
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   6  22
ATOM     22  C   LIG    1       -4.827  -1.636   0.560  0.00  0.00    +0.244 C 
ATOM     23  O   LIG    1       -4.145  -2.413   1.211  0.00  0.00    -0.270 OA
ATOM     24  N   LIG    1       -5.842  -2.092  -0.242  0.00  0.00    -0.325 N 
ATOM     25  H   LIG    1       -6.221  -1.516  -0.980  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1       -5.872  -3.095  -0.369  0.00  0.00    +0.145 HD
ENDBRANCH   6  22
TORSDOF 5