REMARK  Name = BDB020944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.249   2.840   2.201  0.00  0.00    +0.029 C 
ATOM      2  C   LIG    1       -2.298   1.450   1.556  0.00  0.00    +0.090 C 
ATOM      3  N   LIG    1       -1.014   1.123   0.901  0.00  0.00    -0.296 N 
ATOM      4  C   LIG    1        0.081   0.818   1.700  0.00  0.00    +0.216 C 
ATOM      5  O   LIG    1        0.020   0.847   2.930  0.00  0.00    -0.276 OA
ATOM      6  C   LIG    1       -1.092   0.881  -0.543  0.00  0.00    +0.127 C 
ATOM      7  C   LIG    1       -2.183  -0.152  -0.873  0.00  0.00    +0.125 C 
ATOM      8  N   LIG    1       -3.481   0.212  -0.280  0.00  0.00    -0.312 N 
ATOM      9  C   LIG    1       -3.527   1.383   0.601  0.00  0.00    +0.128 C 
ENDROOT
BRANCH   8  10
ATOM     10  C   LIG    1       -4.597  -0.391  -0.825  0.00  0.00    +0.121 A 
ATOM     11  N   LIG    1       -4.402  -1.464  -1.630  0.00  0.00    -0.239 NA
ATOM     12  C   LIG    1       -5.472  -2.098  -2.170  0.00  0.00    +0.131 A 
ATOM     13  C   LIG    1       -6.780  -1.715  -1.956  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -6.995  -0.614  -1.139  0.00  0.00    +0.024 A 
ATOM     15  C   LIG    1       -5.898   0.046  -0.572  0.00  0.00    +0.045 A 
BRANCH  13  16
ATOM     16  C   LIG    1       -7.860  -2.426  -2.559  0.00  0.00    +0.101 C 
ATOM     17  N   LIG    1       -8.740  -3.002  -3.050  0.00  0.00    -0.191 NA
ENDBRANCH  13  16
ENDBRANCH   8  10
BRANCH   4  18
ATOM     18  C   LIG    1        1.368   0.435   0.995  0.00  0.00    +0.103 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.531   0.300   1.974  0.00  0.00    +0.083 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.746  -0.210   1.245  0.00  0.00    +0.111 A 
ATOM     21  N   LIG    1        3.911  -1.568   1.228  0.00  0.00    -0.310 N 
ATOM     22  H   LIG    1        3.273  -2.179   1.719  0.00  0.00    +0.170 HD
ATOM     23  C   LIG    1        4.955  -2.196   0.592  0.00  0.00    +0.262 A 
ATOM     24  O   LIG    1        5.062  -3.415   0.613  0.00  0.00    -0.267 OA
ATOM     25  C   LIG    1        5.902  -1.307  -0.097  0.00  0.00    +0.100 A 
ATOM     26  C   LIG    1        5.651   0.068  -0.037  0.00  0.00    +0.081 A 
ATOM     27  C   LIG    1        6.530   0.946  -0.679  0.00  0.00    +0.029 A 
ATOM     28  C   LIG    1        7.643   0.462  -1.371  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1        7.883  -0.910  -1.424  0.00  0.00    +0.039 A 
ATOM     30  C   LIG    1        7.011  -1.791  -0.786  0.00  0.00    +0.138 A 
ATOM     31  F   LIG    1        7.273  -3.103  -0.860  0.00  0.00    -0.205 F 
ATOM     32  N   LIG    1        4.545   0.608   0.643  0.00  0.00    -0.234 NA
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 5