REMARK  Name = BDB016780
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.344  -0.514   0.126  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1        0.006   0.259  -1.113  0.00  0.00    +0.163 C 
ATOM      3  C   LIG    1        1.479   0.113  -1.102  0.00  0.00    +0.097 A 
ATOM      4  N   LIG    1        2.501   0.432  -1.927  0.00  0.00    -0.234 NA
ATOM      5  C   LIG    1        3.583  -0.038  -1.310  0.00  0.00    +0.108 A 
ATOM      6  N   LIG    1        3.253  -0.672  -0.112  0.00  0.00    -0.321 N 
ATOM      7  C   LIG    1        4.962   0.109  -1.845  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1        1.903  -0.583  -0.020  0.00  0.00    +0.130 A 
ATOM      9  C   LIG    1        0.816  -0.995   0.799  0.00  0.00    +0.270 C 
ATOM     10  O   LIG    1        0.918  -1.637   1.830  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  20
ATOM     11  C   LIG    1       -3.588  -2.541   3.333  0.00  0.00    +0.046 C 
ATOM     12  C   LIG    1       -3.346  -1.762   2.073  0.00  0.00    -0.019 A 
ATOM     13  C   LIG    1       -4.381  -1.273   1.261  0.00  0.00    +0.116 A 
ATOM     14  N   LIG    1       -5.742  -1.371   1.389  0.00  0.00    -0.129 NA
ATOM     15  N   LIG    1       -6.301  -0.743   0.364  0.00  0.00    -0.065 NA
ATOM     16  N   LIG    1       -5.307  -0.247  -0.395  0.00  0.00    -0.247 N 
ATOM     17  C   LIG    1       -5.631   0.500  -1.580  0.00  0.00    +0.175 C 
ATOM     18  C   LIG    1       -4.074  -0.558   0.112  0.00  0.00    +0.091 A 
ATOM     19  C   LIG    1       -2.758  -0.297  -0.300  0.00  0.00    +0.053 A 
ATOM     20  C   LIG    1       -1.700  -0.770   0.500  0.00  0.00    +0.040 A 
ATOM     21  C   LIG    1       -2.017  -1.491   1.665  0.00  0.00    +0.029 A 
ENDBRANCH   1  20
BRANCH   2  22
ATOM     22  C   LIG    1       -0.257   1.753  -1.061  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -0.415   2.460   0.145  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.666   3.835   0.142  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.752   4.522  -1.066  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -1.062   6.214  -1.068  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -0.587   3.847  -2.272  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.339   2.472  -2.269  0.00  0.00    +0.007 A 
ENDBRANCH   2  22
BRANCH   6  29
ATOM     29  C   LIG    1        4.108  -1.344   0.859  0.00  0.00    +0.083 C 
ATOM     30  C   LIG    1        5.284  -0.495   1.341  0.00  0.00    +0.030 C 
ATOM     31  C   LIG    1        4.558  -2.719   0.367  0.00  0.00    +0.030 C 
ENDBRANCH   6  29
TORSDOF 3