REMARK  Name = BDB040589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.229  -0.567  -0.497  0.00  0.00    +0.225 C 
ATOM      2  N   LIG    1        0.129  -0.545  -0.608  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        0.485  -1.494  -0.646  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.716  -1.697  -0.385  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1       -2.104   0.716  -0.454  0.00  0.00    +0.085 C 
ATOM      6  C   LIG    1       -1.689   1.614   0.727  0.00  0.00    +0.027 C 
ATOM      7  C   LIG    1       -1.965   1.502  -1.774  0.00  0.00    +0.027 C 
BRANCH   5  11
ATOM      8  C   LIG    1       -6.209  -0.228   0.261  0.00  0.00    +0.090 A 
ATOM      9  N   LIG    1       -5.288  -0.734   1.126  0.00  0.00    -0.254 NA
ATOM     10  C   LIG    1       -3.992  -0.440   0.852  0.00  0.00    +0.135 A 
ATOM     11  C   LIG    1       -3.587   0.343  -0.232  0.00  0.00    +0.074 A 
ATOM     12  N   LIG    1       -4.521   0.859  -1.076  0.00  0.00    -0.255 NA
ATOM     13  C   LIG    1       -5.816   0.552  -0.818  0.00  0.00    +0.137 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -8.494   0.700   0.796  0.00  0.00    +0.048 C 
ATOM     15  C   LIG    1       -7.668  -0.561   0.536  0.00  0.00    +0.104 C 
ATOM     16  C   LIG    1       -8.274  -1.392  -0.596  0.00  0.00    +0.048 C 
BRANCH  15  17
ATOM     17  O   LIG    1       -7.758  -1.363   1.729  0.00  0.00    -0.383 OA
ATOM     18  H   LIG    1       -6.829  -1.503   2.012  0.00  0.00    +0.211 HD
ENDBRANCH  15  17
ENDBRANCH   8  15
ENDBRANCH   5  11
ENDBRANCH   1   5
BRANCH   2  19
ATOM     19  C   LIG    1        1.017   0.471  -1.129  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.452   0.109  -0.857  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1        3.000   0.279   0.416  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        4.332  -0.074   0.693  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        4.845   0.264   2.309  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        5.165  -0.632  -0.298  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        4.593  -0.782  -1.586  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1        5.491  -1.392  -2.940  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        3.263  -0.427  -1.856  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1        6.619  -1.056  -0.074  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1        6.934  -1.701   1.267  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        6.370  -2.723   1.655  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        7.878  -1.084   2.051  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        8.060  -1.530   2.941  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        8.335   0.205   1.946  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        8.982   0.724   2.852  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        7.931   0.968   0.709  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        7.638   0.029  -0.447  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 7