REMARK  Name = BDB042713
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.872  -1.473  -1.121  0.00  0.00    -0.292 NA
ATOM      2  C   LIG    1       -1.212  -1.210  -2.429  0.00  0.00    +0.100 C 
ATOM      3  C   LIG    1       -0.262   0.015  -2.458  0.00  0.00    +0.100 C 
ATOM      4  N   LIG    1        0.772   0.028  -1.404  0.00  0.00    -0.296 NA
ATOM      5  C   LIG    1        0.135  -0.263  -0.101  0.00  0.00    +0.100 C 
ATOM      6  C   LIG    1       -0.794  -1.502  -0.100  0.00  0.00    +0.100 C 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -5.464   0.539  -0.158  0.00  0.00    +0.120 C 
ATOM      8  C   LIG    1       -5.327  -0.135  -1.471  0.00  0.00    +0.030 C 
ATOM      9  C   LIG    1       -4.117  -0.625  -1.775  0.00  0.00    -0.004 C 
ATOM     10  C   LIG    1       -2.948  -0.492  -0.815  0.00  0.00    +0.104 C 
ATOM     11  C   LIG    1       -3.536  -0.549   0.646  0.00  0.00    +0.124 C 
ATOM     12  C   LIG    1       -4.027  -1.935   1.086  0.00  0.00    +0.034 C 
ATOM     13  N   LIG    1       -4.654   0.413   0.847  0.00  0.00    -0.274 NA
BRANCH   7  17
ATOM     14  C   LIG    1       -7.856   2.845   1.674  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1       -6.868   1.869   1.311  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1       -6.109   1.637   1.948  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1       -6.693   1.445   0.015  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1       -7.398   1.736  -0.938  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  10
BRANCH   4  19
ATOM     19  C   LIG    1        1.862  -0.912  -1.724  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.065  -0.789  -0.809  0.00  0.00    -0.033 C 
ATOM     21  C   LIG    1        3.716   0.512  -0.710  0.00  0.00    +0.025 C 
ATOM     22  C   LIG    1        4.918   0.658  -0.126  0.00  0.00    +0.039 C 
ATOM     23  C   LIG    1        5.678  -0.550   0.389  0.00  0.00    +0.187 C 
ATOM     24  N   LIG    1        6.680  -0.270   1.435  0.00  0.00    -0.271 NA
ATOM     25  C   LIG    1        7.109   0.941   1.571  0.00  0.00    +0.095 C 
ATOM     26  C   LIG    1        6.618   2.123   0.748  0.00  0.00    +0.262 C 
ATOM     27  O   LIG    1        7.175   3.208   0.817  0.00  0.00    -0.269 OA
ATOM     28  C   LIG    1        8.149   1.250   2.610  0.00  0.00    +0.071 C 
ATOM     29  C   LIG    1        4.704  -1.666   0.858  0.00  0.00    +0.219 C 
ATOM     30  F   LIG    1        4.242  -1.390   2.113  0.00  0.00    -0.238 F 
ATOM     31  N   LIG    1        5.500   1.891  -0.009  0.00  0.00    -0.282 N 
ATOM     32  H   LIG    1        5.078   2.706  -0.436  0.00  0.00    +0.155 HD
ATOM     33  C   LIG    1        3.518  -1.813  -0.060  0.00  0.00    +0.017 C 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4