REMARK  Name = BDB046793
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.187   0.106   0.153  0.00  0.00    +0.153 A 
ATOM      2  C   LIG    1       -2.503   0.591  -0.060  0.00  0.00    +0.092 A 
ATOM      3  C   LIG    1       -3.605  -0.035   0.530  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -3.346  -1.128   1.330  0.00  0.00    +0.072 A 
ATOM      5  N   LIG    1       -4.227  -1.951   2.043  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -3.485  -2.939   2.728  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -2.130  -2.698   2.413  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1       -1.014  -3.459   2.895  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -3.928  -3.822   3.446  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -5.654  -1.812   2.077  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -2.047  -1.593   1.558  0.00  0.00    +0.073 A 
ATOM     12  C   LIG    1       -0.945  -0.992   0.989  0.00  0.00    +0.076 A 
ENDROOT
BRANCH   2  13
ATOM     13  N   LIG    1       -2.710   1.774  -0.848  0.00  0.00    -0.217 N 
ATOM     14  H   LIG    1       -1.954   1.911  -1.526  0.00  0.00    +0.173 HD
BRANCH  13  15
ATOM     15  S   LIG    1       -2.809   3.232   0.033  0.00  0.00    +0.046 S 
ATOM     16  O   LIG    1       -2.857   4.282  -0.962  0.00  0.00    -0.155 OA
ATOM     17  O   LIG    1       -1.786   3.222   1.055  0.00  0.00    -0.155 OA
BRANCH  15  18
ATOM     18  C   LIG    1       -4.397   3.218   0.918  0.00  0.00    +0.151 C 
ATOM     19  C   LIG    1       -5.606   3.295   0.023  0.00  0.00    +0.030 C 
ATOM     20  C   LIG    1       -5.193   4.493   0.836  0.00  0.00    +0.030 C 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   2  13
BRANCH   1  21
ATOM     21  O   LIG    1       -0.155   0.797  -0.455  0.00  0.00    -0.454 OA
BRANCH  21  24
ATOM     22  C   LIG    1        3.169  -0.348  -1.446  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1        2.138   0.351  -0.813  0.00  0.00    +0.091 A 
ATOM     24  C   LIG    1        0.806   0.049  -1.094  0.00  0.00    +0.132 A 
ATOM     25  C   LIG    1        0.489  -0.927  -2.039  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        1.515  -1.626  -2.674  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        2.852  -1.341  -2.376  0.00  0.00    +0.046 A 
BRANCH  22  28
ATOM     28  O   LIG    1        4.428   0.030  -1.071  0.00  0.00    -0.492 OA
BRANCH  28  29
ATOM     29  C   LIG    1        5.526  -0.627  -1.705  0.00  0.00    +0.232 C 
BRANCH  29  31
ATOM     30  C   LIG    1        6.966   1.445  -1.480  0.00  0.00    +0.010 C 
ATOM     31  C   LIG    1        6.837  -0.045  -1.154  0.00  0.00    +0.020 C 
ATOM     32  C   LIG    1        8.036  -0.815  -1.704  0.00  0.00    +0.010 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 8