REMARK  Name = BDB004042
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.816  -0.909   0.780  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1        0.521  -0.832   0.680  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1        1.267  -1.836   1.172  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1        0.685  -2.939   1.758  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1       -0.685  -2.944   1.817  0.00  0.00    +0.118 A 
ATOM      6  N   LIG    1       -1.447  -1.948   1.342  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -1.504   0.179   0.258  0.00  0.00    -0.283 N 
ATOM      8  H   LIG    1       -0.835   0.863  -0.091  0.00  0.00    +0.155 HD
BRANCH   7  10
ATOM      9  C   LIG    1       -3.220   1.794  -0.436  0.00  0.00    +0.080 A 
ATOM     10  C   LIG    1       -2.852   0.544   0.124  0.00  0.00    +0.048 A 
ATOM     11  C   LIG    1       -3.892  -0.305   0.540  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1       -5.238   0.055   0.411  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1       -5.582   1.282  -0.139  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -4.578   2.147  -0.561  0.00  0.00    +0.017 A 
BRANCH   9  16
ATOM     15  O   LIG    1       -2.543   3.904  -1.391  0.00  0.00    -0.245 OA
ATOM     16  C   LIG    1       -2.250   2.816  -0.927  0.00  0.00    +0.339 C 
BRANCH  16  17
ATOM     17  O   LIG    1       -0.956   2.455  -0.826  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1       -0.477   3.236  -1.180  0.00  0.00    +0.295 HD
ENDBRANCH  16  17
ENDBRANCH   9  16
ENDBRANCH   7  10
ENDBRANCH   1   7
BRANCH   3  19
ATOM     19  N   LIG    1        2.679  -1.807   1.083  0.00  0.00    -0.298 N 
ATOM     20  H   LIG    1        3.093  -2.029   1.986  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1        3.496  -0.884   0.381  0.00  0.00    +0.051 A 
ATOM     22  C   LIG    1        4.798  -0.596   0.839  0.00  0.00    +0.062 A 
ATOM     23 CL   LIG    1        5.388  -1.299   2.308  0.00  0.00    -0.082 Cl
ATOM     24  C   LIG    1        5.642   0.269   0.136  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        5.207   0.848  -1.053  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        3.934   0.556  -1.539  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        3.092  -0.309  -0.832  0.00  0.00    +0.025 A 
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 6