REMARK  Name = BDB044588
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.430  -5.601  -0.498  0.00  0.00    +0.109 C 
ATOM      2  C   LIG    1       -0.317  -4.591  -0.324  0.00  0.00    +0.217 C 
ATOM      3  N   LIG    1       -0.668  -3.231  -0.363  0.00  0.00    -0.268 N 
ATOM      4  C   LIG    1       -2.019  -2.785  -0.769  0.00  0.00    +0.081 C 
ATOM      5  C   LIG    1       -2.906  -2.508   0.450  0.00  0.00    +0.028 C 
ATOM      6  C   LIG    1       -1.936  -1.627  -1.760  0.00  0.00    +0.049 C 
ATOM      7  C   LIG    1       -1.194  -0.428  -1.189  0.00  0.00    +0.104 C 
ATOM      8  C   LIG    1        0.017  -0.846  -0.379  0.00  0.00    -0.005 A 
ATOM      9  C   LIG    1        0.932   0.171  -0.011  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        2.090  -0.100   0.729  0.00  0.00    -0.017 A 
ATOM     11  C   LIG    1        2.316  -1.426   1.100  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        1.421  -2.444   0.739  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1        0.264  -2.184  -0.010  0.00  0.00    +0.042 A 
ATOM     14  O   LIG    1        0.831  -5.024  -0.197  0.00  0.00    -0.276 OA
ENDROOT
BRANCH  10  15
ATOM     15  C   LIG    1        3.026   0.971   1.105  0.00  0.00    -0.018 A 
ATOM     16  C   LIG    1        3.402   1.163   2.446  0.00  0.00    +0.009 A 
ATOM     17  C   LIG    1        4.287   2.182   2.809  0.00  0.00    +0.015 A 
ATOM     18  C   LIG    1        4.823   3.019   1.828  0.00  0.00    +0.059 A 
ATOM     19  C   LIG    1        4.449   2.859   0.490  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1        3.560   1.839   0.136  0.00  0.00    +0.009 A 
BRANCH  18  21
ATOM     21  C   LIG    1        5.757   4.088   2.244  0.00  0.00    +0.337 C 
ATOM     22  O   LIG    1        5.601   4.758   3.249  0.00  0.00    -0.245 OA
BRANCH  21  23
ATOM     23  O   LIG    1        6.817   4.209   1.417  0.00  0.00    -0.477 OA
ATOM     24  H   LIG    1        6.900   3.494   0.758  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  10  15
BRANCH   7  25
ATOM     25  N   LIG    1       -2.088   0.382  -0.355  0.00  0.00    -0.337 N 
ATOM     26  H   LIG    1       -1.726   0.541   0.583  0.00  0.00    +0.147 HD
BRANCH  25  27
ATOM     27  C   LIG    1       -2.787   1.478  -0.856  0.00  0.00    +0.028 A 
ATOM     28  C   LIG    1       -3.067   1.673  -2.214  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1       -3.834   2.761  -2.649  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1       -4.355   3.657  -1.722  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1       -5.299   4.991  -2.254  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1       -4.124   3.466  -0.365  0.00  0.00    +0.022 A 
ATOM     33  C   LIG    1       -3.357   2.377   0.060  0.00  0.00    +0.024 A 
ENDBRANCH  25  27
ENDBRANCH   7  25
TORSDOF 5