REMARK  Name = BDB003963
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.483   0.356   0.784  0.00  0.00    +0.404 C 
ATOM      2  N   LIG    1        3.142   0.030   0.679  0.00  0.00    -0.261 N 
ATOM      3  C   LIG    1        2.700  -1.056  -0.191  0.00  0.00    +0.166 C 
ATOM      4  C   LIG    1        1.201  -1.164  -0.373  0.00  0.00    +0.067 A 
ATOM      5  N   LIG    1        0.768  -2.146  -1.191  0.00  0.00    -0.238 NA
ATOM      6  C   LIG    1       -0.556  -2.239  -1.346  0.00  0.00    +0.223 A 
ATOM      7  N   LIG    1       -1.478  -1.450  -0.781  0.00  0.00    -0.220 NA
ATOM      8  C   LIG    1       -1.030  -0.474   0.030  0.00  0.00    +0.128 A 
ATOM      9  C   LIG    1        0.329  -0.302   0.283  0.00  0.00    +0.017 A 
ATOM     10  C   LIG    1        0.856   0.781   1.183  0.00  0.00    +0.059 C 
ATOM     11  C   LIG    1        2.233   0.433   1.740  0.00  0.00    +0.116 C 
ATOM     12  O   LIG    1        4.931   1.116   1.632  0.00  0.00    -0.226 OA
ENDROOT
BRANCH   8  13
ATOM     13  N   LIG    1       -1.955   0.413   0.622  0.00  0.00    -0.314 N 
ATOM     14  C   LIG    1       -3.289  -0.177   0.876  0.00  0.00    +0.122 C 
ATOM     15  C   LIG    1       -4.268   0.429  -0.164  0.00  0.00    +0.064 C 
ATOM     16  C   LIG    1       -5.233   1.397   0.530  0.00  0.00    +0.227 C 
ATOM     17  O   LIG    1       -4.917   2.073   1.508  0.00  0.00    -0.275 OA
ATOM     18  N   LIG    1       -6.432   1.641  -0.079  0.00  0.00    -0.256 N 
ATOM     19  H   LIG    1       -6.752   2.513   0.338  0.00  0.00    +0.157 HD
ATOM     20  C   LIG    1       -7.458   0.789   0.219  0.00  0.00    +0.219 C 
ATOM     21  O   LIG    1       -8.422   1.196   0.866  0.00  0.00    -0.275 OA
ATOM     22  C   LIG    1       -7.426  -0.606  -0.360  0.00  0.00    +0.096 C 
ATOM     23  C   LIG    1       -6.110  -1.351  -0.205  0.00  0.00    +0.010 C 
ATOM     24  C   LIG    1       -4.982  -0.668  -0.973  0.00  0.00    +0.018 C 
ATOM     25  C   LIG    1       -3.357   1.252  -1.096  0.00  0.00    +0.036 C 
ATOM     26  C   LIG    1       -2.154   1.597  -0.227  0.00  0.00    +0.107 C 
ENDBRANCH   8  13
BRANCH   1  27
ATOM     27  O   LIG    1        5.233  -0.268  -0.161  0.00  0.00    -0.445 OA
BRANCH  27  29
ATOM     28  C   LIG    1        7.010   1.396  -0.543  0.00  0.00    +0.055 C 
ATOM     29  C   LIG    1        6.667  -0.066  -0.235  0.00  0.00    +0.107 C 
ATOM     30  C   LIG    1        7.119  -0.934  -1.420  0.00  0.00    +0.055 C 
ATOM     31  C   LIG    1        7.368  -0.566   1.032  0.00  0.00    +0.055 C 
ENDBRANCH  27  29
ENDBRANCH   1  27
TORSDOF 3