REMARK  Name = BDB046938
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.580  -1.688   3.214  0.00  0.00    +0.109 C 
ATOM      2  C   LIG    1       -4.195  -1.475   3.768  0.00  0.00    +0.212 C 
ATOM      3  N   LIG    1       -3.206  -1.202   2.852  0.00  0.00    -0.300 N 
ATOM      4  C   LIG    1       -1.839  -0.946   3.266  0.00  0.00    +0.119 C 
ATOM      5  C   LIG    1       -1.030  -1.037   1.974  0.00  0.00    +0.088 C 
ATOM      6  C   LIG    1       -2.023  -0.502   0.917  0.00  0.00    +0.104 C 
ATOM      7  C   LIG    1       -3.364  -1.038   1.416  0.00  0.00    +0.121 C 
ATOM      8  O   LIG    1       -3.977  -1.547   4.976  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1        0.216  -0.227   2.033  0.00  0.00    +0.139 A 
ATOM     10  N   LIG    1        1.483  -0.690   1.796  0.00  0.00    -0.311 N 
ATOM     11  C   LIG    1        2.312   0.395   1.827  0.00  0.00    +0.137 A 
ATOM     12  N   LIG    1        1.603   1.458   2.148  0.00  0.00    -0.134 NA
ATOM     13  N   LIG    1        0.291   1.068   2.278  0.00  0.00    -0.134 NA
BRANCH  11  14
ATOM     14  C   LIG    1        3.831   0.416   1.517  0.00  0.00    +0.058 C 
ATOM     15  C   LIG    1        4.444   1.816   1.266  0.00  0.00    +0.015 C 
ATOM     16  C   LIG    1        5.294   1.173   0.140  0.00  0.00    -0.009 C 
ATOM     17  C   LIG    1        4.191   0.084   0.049  0.00  0.00    +0.015 C 
BRANCH  16  18
ATOM     18  C   LIG    1        5.514   2.047  -1.090  0.00  0.00    +0.006 C 
BRANCH  18  19
ATOM     19  C   LIG    1        6.170   1.267  -2.245  0.00  0.00    -0.017 C 
ATOM     20  C   LIG    1        6.079   2.080  -3.538  0.00  0.00    +0.007 C 
ATOM     21  C   LIG    1        7.633   0.932  -1.951  0.00  0.00    +0.007 C 
ENDBRANCH  18  19
ENDBRANCH  16  18
ENDBRANCH  11  14
BRANCH  10  22
ATOM     22  C   LIG    1        1.874  -2.073   1.468  0.00  0.00    +0.090 C 
ATOM     23  C   LIG    1        1.595  -3.236   2.394  0.00  0.00    +0.027 C 
ATOM     24  C   LIG    1        3.006  -2.790   2.171  0.00  0.00    +0.027 C 
ENDBRANCH  10  22
ENDBRANCH   5   9
BRANCH   6  25
ATOM     25  C   LIG    1       -1.706  -1.014  -0.475  0.00  0.00    +0.223 C 
ATOM     26  N   LIG    1       -2.530  -0.767  -1.535  0.00  0.00    -0.285 N 
ATOM     27  H   LIG    1       -2.303  -1.369  -2.319  0.00  0.00    +0.155 HD
ATOM     28  O   LIG    1       -0.729  -1.744  -0.679  0.00  0.00    -0.275 OA
BRANCH  26  29
ATOM     29  C   LIG    1       -3.598   0.129  -1.733  0.00  0.00    +0.036 A 
ATOM     30  C   LIG    1       -4.581  -0.200  -2.690  0.00  0.00    -0.029 A 
ATOM     31  C   LIG    1       -4.547  -1.489  -3.471  0.00  0.00    +0.045 C 
ATOM     32  C   LIG    1       -5.641   0.695  -2.927  0.00  0.00    +0.008 A 
ATOM     33  C   LIG    1       -5.740   1.904  -2.232  0.00  0.00    -0.050 A 
ATOM     34  C   LIG    1       -6.866   2.857  -2.501  0.00  0.00    +0.044 C 
ATOM     35  C   LIG    1       -4.741   2.237  -1.319  0.00  0.00    +0.005 A 
ATOM     36  C   LIG    1       -3.677   1.361  -1.080  0.00  0.00    +0.024 A 
ENDBRANCH  26  29
ENDBRANCH   6  25
TORSDOF 7