REMARK  Name = BDB002698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.734  -0.134  -0.054  0.00  0.00    +0.184 A 
ATOM      2  N   LIG    1       -0.224  -0.400  -0.949  0.00  0.00    -0.141 NA
ATOM      3  N   LIG    1       -1.338   0.137  -0.377  0.00  0.00    -0.163 N 
ATOM      4  C   LIG    1       -2.599  -0.041  -0.975  0.00  0.00    +0.283 C 
ATOM      5  O   LIG    1       -2.684  -0.700  -2.013  0.00  0.00    -0.265 OA
ATOM      6  C   LIG    1       -0.979   0.752   0.820  0.00  0.00    +0.219 A 
ATOM      7  N   LIG    1        0.296   0.564   1.046  0.00  0.00    -0.193 NA
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1       -3.863   0.466  -0.424  0.00  0.00    +0.060 A 
ATOM      9  C   LIG    1       -4.223   1.812  -0.526  0.00  0.00    +0.053 A 
ATOM     10 CL   LIG    1       -3.186   2.988  -1.245  0.00  0.00    -0.083 Cl
ATOM     11  C   LIG    1       -5.453   2.237  -0.017  0.00  0.00    +0.021 A 
ATOM     12  C   LIG    1       -6.321   1.318   0.578  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.967  -0.029   0.660  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -4.741  -0.461   0.153  0.00  0.00    +0.015 A 
ENDBRANCH   4   8
BRANCH   1  18
ATOM     15  C   LIG    1        4.828  -1.312  -0.498  0.00  0.00    +0.120 A 
ATOM     16  C   LIG    1        4.415  -0.611   0.635  0.00  0.00    +0.046 A 
ATOM     17  C   LIG    1        3.074  -0.228   0.776  0.00  0.00    +0.015 A 
ATOM     18  C   LIG    1        2.128  -0.539  -0.211  0.00  0.00    +0.021 A 
ATOM     19  C   LIG    1        2.553  -1.242  -1.345  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1        3.891  -1.624  -1.484  0.00  0.00    +0.046 A 
BRANCH  15  22
ATOM     21  C   LIG    1        7.090  -1.449   0.218  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1        6.099  -1.743  -0.758  0.00  0.00    -0.495 OA
ENDBRANCH  15  22
ENDBRANCH   1  18
BRANCH   6  23
ATOM     23  N   LIG    1       -1.808   1.427   1.652  0.00  0.00    -0.327 N 
ATOM     24  H   LIG    1       -2.299   2.219   1.243  0.00  0.00    +0.145 HD
ATOM     25  H   LIG    1       -1.306   1.775   2.470  0.00  0.00    +0.145 HD
ENDBRANCH   6  23
TORSDOF 4