REMARK  Name = BDB012586
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.069   0.699   1.554  0.00  0.00    +0.420 C 
ATOM      2  N   LIG    1       -2.691  -0.115   0.474  0.00  0.00    -0.254 N 
ATOM      3  C   LIG    1       -1.415  -0.393   0.062  0.00  0.00    +0.067 A 
ATOM      4  C   LIG    1       -0.065   0.057   0.452  0.00  0.00    +0.160 C 
ATOM      5  N   LIG    1        0.764  -0.888  -0.389  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1       -0.056  -1.676  -1.256  0.00  0.00    +0.254 C 
ATOM      7  O   LIG    1        0.251  -2.501  -2.099  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -1.411  -1.333  -0.923  0.00  0.00    +0.064 A 
ATOM      9  C   LIG    1       -2.737  -1.609  -1.233  0.00  0.00    -0.014 A 
ATOM     10  C   LIG    1       -3.521  -0.850  -0.383  0.00  0.00    +0.102 A 
ATOM     11  O   LIG    1       -2.233   1.180   2.303  0.00  0.00    -0.223 OA
ENDROOT
BRANCH   5  12
ATOM     12  C   LIG    1        2.156  -0.966  -0.280  0.00  0.00    +0.055 A 
ATOM     13  C   LIG    1        2.853  -0.276   0.648  0.00  0.00    +0.118 A 
ATOM     14  N   LIG    1        4.239  -0.383   0.713  0.00  0.00    -0.285 N 
ATOM     15  C   LIG    1        4.987  -1.183  -0.127  0.00  0.00    +0.164 A 
ATOM     16  N   LIG    1        6.261  -1.080   0.186  0.00  0.00    -0.129 NA
ATOM     17  N   LIG    1        6.367  -0.202   1.238  0.00  0.00    -0.134 NA
ATOM     18  C   LIG    1        4.299  -1.936  -1.128  0.00  0.00    -0.004 A 
ATOM     19  C   LIG    1        5.024  -2.831  -2.100  0.00  0.00    +0.047 C 
ATOM     20  C   LIG    1        5.157   0.217   1.549  0.00  0.00    +0.135 A 
ATOM     21  C   LIG    1        4.808   1.179   2.616  0.00  0.00    +0.088 C 
ATOM     22  C   LIG    1        2.949  -1.817  -1.183  0.00  0.00    +0.032 A 
ENDBRANCH   5  12
BRANCH   4  23
ATOM     23  C   LIG    1        0.186   1.520   0.106  0.00  0.00    -0.021 A 
ATOM     24  C   LIG    1        0.277   1.965  -1.226  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1        0.509   3.312  -1.518  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        0.645   4.231  -0.481  0.00  0.00    +0.041 A 
ATOM     27 CL   LIG    1        0.927   5.890  -0.839  0.00  0.00    -0.084 Cl
ATOM     28  C   LIG    1        0.551   3.815   0.844  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        0.322   2.468   1.135  0.00  0.00    +0.007 A 
ENDBRANCH   4  23
BRANCH   9  30
ATOM     30  C   LIG    1       -3.248  -2.601  -2.293  0.00  0.00    +0.021 C 
ATOM     31  C   LIG    1       -2.846  -2.402  -3.731  0.00  0.00    +0.009 C 
ATOM     32  C   LIG    1       -4.261  -2.141  -3.308  0.00  0.00    +0.009 C 
ENDBRANCH   9  30
BRANCH   1  33
ATOM     33  O   LIG    1       -4.419   0.808   1.615  0.00  0.00    -0.448 OA
BRANCH  33  35
ATOM     34  C   LIG    1       -5.093   0.771   3.939  0.00  0.00    +0.048 C 
ATOM     35  C   LIG    1       -4.921   1.614   2.689  0.00  0.00    +0.230 C 
ENDBRANCH  33  35
ENDBRANCH   1  33
TORSDOF 5