REMARK  Name = BDB002949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.570   0.389  -2.237  0.00  0.00    -0.251 OA
ATOM      2  C   LIG    1       -0.046   0.441  -1.133  0.00  0.00    +0.320 C 
ATOM      3  N   LIG    1       -0.713   0.241   0.064  0.00  0.00    -0.293 N 
ATOM      4  H   LIG    1       -0.358   0.835   0.800  0.00  0.00    +0.151 HD
ATOM      5  N   LIG    1        1.300   0.696  -0.893  0.00  0.00    -0.191 N 
ATOM      6  H   LIG    1        1.668   0.346  -0.022  0.00  0.00    +0.179 HD
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -2.154  -0.037   0.147  0.00  0.00    +0.037 C 
ATOM      8  C   LIG    1       -3.001   1.145  -0.385  0.00  0.00    +0.029 C 
ATOM      9  C   LIG    1       -4.503   0.851  -0.224  0.00  0.00    -0.008 C 
ATOM     10  C   LIG    1       -4.823   0.643   1.265  0.00  0.00    +0.007 C 
ATOM     11  C   LIG    1       -4.013  -0.541   1.816  0.00  0.00    -0.008 C 
ATOM     12  C   LIG    1       -4.373  -1.813   1.033  0.00  0.00    +0.007 C 
ATOM     13  C   LIG    1       -4.048  -1.620  -0.456  0.00  0.00    -0.008 C 
ATOM     14  C   LIG    1       -4.855  -0.429  -1.002  0.00  0.00    +0.007 C 
ATOM     15  C   LIG    1       -2.514  -0.251   1.643  0.00  0.00    +0.029 C 
ATOM     16  C   LIG    1       -2.545  -1.329  -0.616  0.00  0.00    +0.029 C 
ENDBRANCH   3   7
BRANCH   5  17
ATOM     17  N   LIG    1        2.129   0.961  -1.941  0.00  0.00    -0.190 NA
ATOM     18  C   LIG    1        3.417   0.974  -1.768  0.00  0.00    +0.118 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.188   0.675  -0.501  0.00  0.00    +0.129 C 
ATOM     20  C   LIG    1        5.495   1.469  -0.454  0.00  0.00    +0.198 C 
ATOM     21  O   LIG    1        5.519   2.666  -0.730  0.00  0.00    -0.289 OA
ATOM     22  C   LIG    1        6.716   0.731  -0.082  0.00  0.00    +0.171 C 
ATOM     23  C   LIG    1        6.760  -0.604   0.012  0.00  0.00    +0.056 C 
ATOM     24  C   LIG    1        5.581  -1.395  -0.228  0.00  0.00    +0.040 C 
ATOM     25 CL   LIG    1        5.733  -3.109  -0.178  0.00  0.00    -0.084 Cl
ATOM     26  C   LIG    1        4.390  -0.822  -0.451  0.00  0.00    +0.010 C 
BRANCH  22  27
ATOM     27  N   LIG    1        7.918   1.460   0.196  0.00  0.00    +0.060 N 
ATOM     28  O   LIG    1        7.871   2.292   1.108  0.00  0.00    -0.126 OA
ATOM     29  O   LIG    1        8.926   1.155  -0.456  0.00  0.00    -0.126 OA
ENDBRANCH  22  27
ENDBRANCH  18  19
ENDBRANCH   5  17
TORSDOF 4