REMARK  Name = BDB012442
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.242  -0.014   1.587  0.00  0.00    -0.232 N 
ATOM      2  C   LIG    1        0.929   0.290   1.374  0.00  0.00    +0.083 A 
ATOM      3  C   LIG    1       -0.037   0.354   0.261  0.00  0.00    +0.161 C 
ATOM      4  N   LIG    1       -1.257   0.831   1.010  0.00  0.00    -0.253 N 
ATOM      5  C   LIG    1       -1.017   0.900   2.415  0.00  0.00    +0.255 C 
ATOM      6  O   LIG    1       -1.760   1.203   3.332  0.00  0.00    -0.269 OA
ATOM      7  C   LIG    1        0.358   0.552   2.580  0.00  0.00    +0.083 A 
ATOM      8  C   LIG    1        1.346   0.352   3.531  0.00  0.00    +0.073 A 
ATOM      9  C   LIG    1        1.251   0.479   5.004  0.00  0.00    +0.068 C 
ATOM     10  N   LIG    1        2.490  -0.034   2.938  0.00  0.00    -0.171 NA
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -2.464   1.176   0.392  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1       -3.599   1.430   1.073  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1       -4.795   1.756   0.452  0.00  0.00    -0.316 N 
ATOM     14  C   LIG    1       -5.962   1.991   1.290  0.00  0.00    +0.152 C 
ATOM     15  C   LIG    1       -4.927   1.836  -0.930  0.00  0.00    +0.254 A 
ATOM     16  O   LIG    1       -5.974   2.098  -1.516  0.00  0.00    -0.267 OA
ATOM     17  C   LIG    1       -3.676   1.586  -1.709  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1       -3.779   1.706  -3.197  0.00  0.00    +0.049 C 
ATOM     19  C   LIG    1       -2.539   1.285  -1.059  0.00  0.00    +0.033 A 
ENDBRANCH   4  11
BRANCH   3  20
ATOM     20  C   LIG    1       -0.252  -1.001  -0.404  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -0.745  -2.105   0.316  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.928  -3.344  -0.305  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -0.620  -3.495  -1.653  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -0.844  -5.019  -2.418  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -0.133  -2.417  -2.387  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        0.049  -1.177  -1.767  0.00  0.00    +0.007 A 
ENDBRANCH   3  20
BRANCH   1  30
ATOM     27  C   LIG    1        5.321  -0.754  -1.107  0.00  0.00    +0.215 A 
ATOM     28  N   LIG    1        4.175  -0.218  -1.579  0.00  0.00    -0.219 NA
ATOM     29  C   LIG    1        3.194   0.016  -0.673  0.00  0.00    +0.142 A 
ATOM     30  C   LIG    1        3.295  -0.272   0.678  0.00  0.00    +0.084 A 
ATOM     31  C   LIG    1        4.505  -0.805   1.135  0.00  0.00    +0.034 A 
ATOM     32  C   LIG    1        5.532  -1.055   0.228  0.00  0.00    +0.069 A 
BRANCH  27  34
ATOM     33  C   LIG    1        6.074  -0.696  -3.322  0.00  0.00    +0.279 C 
ATOM     34  O   LIG    1        6.365  -1.024  -1.968  0.00  0.00    -0.480 OA
ENDBRANCH  27  34
ENDBRANCH   1  30
TORSDOF 4