REMARK  Name = BDB001339
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.714  -2.250   0.258  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -0.270  -1.819   0.850  0.00  0.00    +0.248 C 
ATOM      3  N   LIG    1       -0.289  -0.583   1.447  0.00  0.00    -0.298 N 
ATOM      4  H   LIG    1       -1.149  -0.240   1.866  0.00  0.00    +0.150 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -1.504  -2.649   0.958  0.00  0.00    +0.079 A 
ATOM      6  C   LIG    1       -2.791  -2.128   1.158  0.00  0.00    +0.141 A 
ATOM      7  C   LIG    1       -3.893  -2.984   1.286  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -3.725  -4.362   1.164  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1       -2.458  -4.889   0.926  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -1.354  -4.039   0.824  0.00  0.00    +0.017 A 
BRANCH   6  11
ATOM     11  O   LIG    1       -3.032  -0.782   1.294  0.00  0.00    -0.455 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -3.213  -0.034   0.147  0.00  0.00    +0.128 A 
ATOM     13  C   LIG    1       -3.289  -0.538  -1.153  0.00  0.00    +0.046 A 
ATOM     14  C   LIG    1       -3.452   0.335  -2.232  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1       -3.542   1.710  -2.015  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -3.472   2.216  -0.719  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -3.310   1.346   0.359  0.00  0.00    +0.046 A 
ENDBRANCH  11  12
ENDBRANCH   6  11
ENDBRANCH   2   5
BRANCH   3  18
ATOM     18  CA  LIG    1        0.799   0.383   1.265  0.00  0.00    +0.186 C 
BRANCH  18  19
ATOM     19  C   LIG    1        0.633   1.440   2.349  0.00  0.00    +0.326 C 
ATOM     20  O   LIG    1       -0.432   1.882   2.761  0.00  0.00    -0.249 OA
BRANCH  19  21
ATOM     21  OXT LIG    1        1.796   1.881   2.865  0.00  0.00    -0.479 OA
ATOM     22  HXT LIG    1        1.534   2.540   3.540  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  18  19
BRANCH  18  23
ATOM     23  C   LIG    1        0.731   1.045  -0.118  0.00  0.00    +0.071 C 
BRANCH  23  24
ATOM     24  C   LIG    1        1.986   1.776  -0.488  0.00  0.00    -0.020 A 
ATOM     25  C   LIG    1        3.218   1.185  -0.913  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        4.118   2.224  -1.155  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1        5.432   2.003  -1.587  0.00  0.00    +0.041 A 
ATOM     28  C   LIG    1        5.830   0.676  -1.774  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        4.959  -0.385  -1.543  0.00  0.00    +0.016 A 
ATOM     30 BR   LIG    1        7.596   0.318  -2.357  0.00  0.00    -0.050 Br
ATOM     31  N   LIG    1        3.457   3.401  -0.892  0.00  0.00    -0.360 N 
ATOM     32  H   LIG    1        3.865   4.320  -0.986  0.00  0.00    +0.165 HD
ATOM     33  C   LIG    1        3.649  -0.143  -1.113  0.00  0.00    +0.011 A 
ATOM     34  C   LIG    1        2.172   3.144  -0.492  0.00  0.00    +0.087 A 
ENDBRANCH  23  24
ENDBRANCH  18  23
ENDBRANCH   3  18
TORSDOF 8