REMARK  Name = BDB056044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.823   2.264   1.891  0.00  0.00    +0.249 A 
ATOM      2  O   LIG    1        1.414   2.768   0.684  0.00  0.00    -0.411 OA
ATOM      3  C   LIG    1        0.598   3.801   1.069  0.00  0.00    +0.278 A 
ATOM      4  N   LIG    1        0.538   3.928   2.379  0.00  0.00    -0.101 NA
ATOM      5  N   LIG    1        1.324   2.927   2.912  0.00  0.00    -0.106 NA
ENDROOT
BRANCH   1  10
ATOM      6  C   LIG    1        4.032  -0.545   0.723  0.00  0.00    +0.126 A 
ATOM      7  N   LIG    1        4.402  -1.111   1.883  0.00  0.00    -0.240 NA
ATOM      8  C   LIG    1        3.936  -0.574   3.030  0.00  0.00    +0.113 A 
ATOM      9  C   LIG    1        3.098   0.522   3.076  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1        2.708   1.109   1.872  0.00  0.00    +0.043 A 
ATOM     11  C   LIG    1        3.190   0.561   0.677  0.00  0.00    +0.057 A 
BRANCH   6  14
ATOM     12  C   LIG    1        5.875  -2.938   0.369  0.00  0.00    +0.109 C 
ATOM     13  C   LIG    1        5.307  -2.109  -0.749  0.00  0.00    +0.215 C 
ATOM     14  N   LIG    1        4.486  -1.053  -0.496  0.00  0.00    -0.271 N 
ATOM     15  H   LIG    1        4.186  -0.593  -1.344  0.00  0.00    +0.156 HD
ATOM     16  O   LIG    1        5.573  -2.368  -1.927  0.00  0.00    -0.276 OA
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  17
ATOM     17  S   LIG    1       -0.236   4.844  -0.038  0.00  0.00    -0.061 S 
BRANCH  17  18
ATOM     18  C   LIG    1       -0.389   3.772  -1.492  0.00  0.00    +0.114 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -1.314   2.598  -1.283  0.00  0.00    -0.037 A 
ATOM     20  C   LIG    1       -2.689   2.791  -1.099  0.00  0.00    +0.005 A 
ATOM     21  C   LIG    1       -3.543   1.701  -0.907  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -3.045   0.391  -0.900  0.00  0.00    -0.017 A 
ATOM     23  C   LIG    1       -1.668   0.200  -1.085  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -0.813   1.289  -1.279  0.00  0.00    +0.005 A 
BRANCH  22  25
ATOM     25  C   LIG    1       -3.947  -0.753  -0.697  0.00  0.00    -0.001 A 
ATOM     26  C   LIG    1       -4.302  -1.635  -1.739  0.00  0.00    +0.059 A 
ATOM     27  C   LIG    1       -5.167  -2.713  -1.488  0.00  0.00    +0.019 A 
ATOM     28  C   LIG    1       -5.686  -2.921  -0.211  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -5.345  -2.057   0.824  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -4.484  -0.983   0.583  0.00  0.00    +0.010 A 
BRANCH  26  31
ATOM     31  C   LIG    1       -3.805  -1.458  -3.076  0.00  0.00    +0.100 C 
ATOM     32  N   LIG    1       -3.410  -1.341  -4.161  0.00  0.00    -0.191 NA
ENDBRANCH  26  31
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 7