REMARK  Name = BDB050644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.219   0.004  -0.808  0.00  0.00    +0.282 C 
ATOM      2  N   LIG    1       -1.394   0.163  -0.032  0.00  0.00    -0.291 N 
ATOM      3  O   LIG    1        0.300   0.997  -1.328  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   1  12
ATOM      4  N   LIG    1        1.716  -1.572  -1.291  0.00  0.00    -0.320 N 
ATOM      5  C   LIG    1        1.902  -2.936  -1.355  0.00  0.00    +0.069 A 
ATOM      6  C   LIG    1        0.639  -3.463  -1.119  0.00  0.00    +0.090 A 
ATOM      7  C   LIG    1        0.454  -4.853  -1.119  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1        1.558  -5.680  -1.355  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1        2.820  -5.132  -1.586  0.00  0.00    +0.002 A 
ATOM     10  N   LIG    1       -0.274  -2.467  -0.905  0.00  0.00    -0.223 NA
ATOM     11  C   LIG    1        3.021  -3.746  -1.591  0.00  0.00    +0.028 A 
ATOM     12  C   LIG    1        0.387  -1.322  -0.981  0.00  0.00    +0.198 A 
BRANCH   4  13
ATOM     13  C   LIG    1        2.761  -0.580  -1.479  0.00  0.00    +0.124 C 
BRANCH  13  14
ATOM     14  C   LIG    1        3.283  -0.028  -0.154  0.00  0.00    +0.024 C 
BRANCH  14  15
ATOM     15  C   LIG    1        4.401   0.986  -0.382  0.00  0.00    +0.030 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.918   1.561   0.931  0.00  0.00    +0.159 C 
BRANCH  16  18
ATOM     17  C   LIG    1        6.505   3.065   1.808  0.00  0.00    +0.193 C 
ATOM     18  O   LIG    1        5.975   2.470   0.631  0.00  0.00    -0.383 OA
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   4  13
ENDBRANCH   1  12
BRANCH   2  19
ATOM     19  C   LIG    1       -2.159   1.416  -0.230  0.00  0.00    +0.091 C 
ATOM     20  C   LIG    1       -3.344   1.207  -1.184  0.00  0.00    +0.030 C 
ATOM     21  C   LIG    1       -4.026   2.548  -1.528  0.00  0.00    +0.030 C 
ATOM     22  C   LIG    1       -3.789   3.621  -0.444  0.00  0.00    +0.086 C 
ATOM     23  N   LIG    1       -3.766   3.036   0.894  0.00  0.00    -0.314 NA
ATOM     24  H   LIG    1       -3.720   3.771   1.599  0.00  0.00    +0.122 HD
ATOM     25  C   LIG    1       -2.637   2.110   1.073  0.00  0.00    +0.103 C 
BRANCH  21  26
ATOM     26  C   LIG    1       -5.517   2.325  -1.798  0.00  0.00    +0.160 C 
BRANCH  26  27
ATOM     27  O   LIG    1       -6.094   3.482  -2.396  0.00  0.00    -0.395 OA
ATOM     28  H   LIG    1       -5.707   3.574  -3.283  0.00  0.00    +0.209 HD
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH   2  19
BRANCH   2  29
ATOM     29  C   LIG    1       -2.048  -0.942   0.694  0.00  0.00    +0.111 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.240  -1.477   1.896  0.00  0.00    +0.000 C 
ATOM     31  C   LIG    1       -1.119  -0.446   3.018  0.00  0.00    +0.009 C 
ATOM     32  C   LIG    1       -1.893  -2.753   2.430  0.00  0.00    +0.009 C 
ENDBRANCH  29  30
ENDBRANCH   2  29
TORSDOF 11