REMARK  Name = BDB022999
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.850   1.848   1.081  0.00  0.00    +0.220 C 
ATOM      2  N   LIG    1       -1.595   2.125   1.584  0.00  0.00    -0.292 N 
ATOM      3  C   LIG    1       -1.437   2.173   3.030  0.00  0.00    +0.085 C 
ATOM      4  C   LIG    1       -0.156   1.612   3.634  0.00  0.00    +0.045 C 
ATOM      5  C   LIG    1        0.834   1.064   2.645  0.00  0.00    -0.001 A 
ATOM      6  C   LIG    1        0.757   1.383   1.294  0.00  0.00    +0.067 A 
ATOM      7  N   LIG    1        1.611   0.907   0.357  0.00  0.00    -0.218 NA
ATOM      8  C   LIG    1        2.561   0.062   0.773  0.00  0.00    +0.216 A 
ATOM      9  N   LIG    1        2.726  -0.306   2.049  0.00  0.00    -0.223 NA
ATOM     10  C   LIG    1        1.858   0.197   2.952  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1       -1.469   0.910   3.850  0.00  0.00    +0.033 C 
ATOM     12  C   LIG    1       -0.339   2.331   0.843  0.00  0.00    +0.163 C 
ATOM     13  O   LIG    1       -3.840   1.886   1.827  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1  18
ATOM     14  C   LIG    1       -2.890   0.899  -4.619  0.00  0.00    +0.104 C 
ATOM     15  N   LIG    1       -2.556   1.212  -3.228  0.00  0.00    -0.305 NA
ATOM     16  C   LIG    1       -2.719   0.011  -2.384  0.00  0.00    +0.093 C 
ATOM     17  C   LIG    1       -2.291   0.292  -0.926  0.00  0.00    +0.045 C 
ATOM     18  C   LIG    1       -3.089   1.497  -0.385  0.00  0.00    +0.085 C 
ATOM     19  C   LIG    1       -2.996   2.711  -1.313  0.00  0.00    +0.029 C 
ATOM     20  C   LIG    1       -3.382   2.325  -2.742  0.00  0.00    +0.085 C 
BRANCH  17  21
ATOM     21  C   LIG    1       -2.394  -0.967  -0.078  0.00  0.00    -0.042 A 
ATOM     22  C   LIG    1       -3.621  -1.458   0.391  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -3.673  -2.612   1.175  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -2.503  -3.296   1.496  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -1.278  -2.828   1.029  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -1.224  -1.675   0.244  0.00  0.00    +0.004 A 
ENDBRANCH  17  21
ENDBRANCH   1  18
BRANCH   8  27
ATOM     27  N   LIG    1        3.388  -0.430  -0.227  0.00  0.00    -0.310 N 
ATOM     28  H   LIG    1        3.251   0.211  -1.003  0.00  0.00    +0.149 HD
BRANCH  27  29
ATOM     29  C   LIG    1        4.777  -0.691   0.151  0.00  0.00    +0.077 C 
ATOM     30  C   LIG    1        5.685  -0.485  -1.070  0.00  0.00    +0.050 C 
ATOM     31  C   LIG    1        5.547  -1.621  -2.075  0.00  0.00    +0.161 C 
ATOM     32  O   LIG    1        5.801  -2.877  -1.448  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1        4.846  -3.151  -0.422  0.00  0.00    +0.161 C 
ATOM     34  C   LIG    1        4.945  -2.118   0.689  0.00  0.00    +0.050 C 
ENDBRANCH  27  29
ENDBRANCH   8  27
TORSDOF 4