REMARK  Name = BDB002947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        6.602   0.970   0.057  0.00  0.00    +0.109 C 
ATOM      2  C   LIG    1        5.193   0.579  -0.335  0.00  0.00    +0.217 C 
ATOM      3  N   LIG    1        4.410  -0.033   0.666  0.00  0.00    -0.271 N 
ATOM      4  C   LIG    1        3.064  -0.495   0.412  0.00  0.00    +0.040 A 
ATOM      5  C   LIG    1        2.184  -0.756   1.487  0.00  0.00    -0.024 A 
ATOM      6  C   LIG    1        0.856  -1.155   1.246  0.00  0.00    +0.034 A 
ATOM      7  C   LIG    1        0.400  -1.330  -0.060  0.00  0.00    +0.106 A 
ATOM      8  C   LIG    1        1.276  -1.163  -1.127  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1        2.624  -0.590   2.915  0.00  0.00    +0.038 C 
ATOM     10  C   LIG    1        4.103  -0.887   3.017  0.00  0.00    +0.024 C 
ATOM     11  C   LIG    1        2.590  -0.742  -0.887  0.00  0.00    +0.026 A 
ATOM     12  C   LIG    1        4.859   0.021   2.065  0.00  0.00    +0.114 C 
ATOM     13  O   LIG    1        4.825   0.831  -1.483  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   7  14
ATOM     14  S   LIG    1       -1.270  -1.882  -0.355  0.00  0.00    +0.061 S 
ATOM     15  O   LIG    1       -1.726  -2.532   0.857  0.00  0.00    -0.153 OA
ATOM     16  O   LIG    1       -1.270  -2.589  -1.618  0.00  0.00    -0.153 OA
BRANCH  14  17
ATOM     17  N   LIG    1       -2.150  -0.422  -0.532  0.00  0.00    -0.176 NA
BRANCH  17  18
ATOM     18  C   LIG    1       -1.944   0.352  -1.791  0.00  0.00    +0.112 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.840  -0.150  -2.936  0.00  0.00    -0.001 C 
ATOM     20  C   LIG    1       -2.445   0.547  -4.241  0.00  0.00    +0.008 C 
ATOM     21  C   LIG    1       -4.325   0.087  -2.658  0.00  0.00    +0.008 C 
ENDBRANCH  18  19
ENDBRANCH  17  18
BRANCH  17  22
ATOM     22  C   LIG    1       -2.233   0.432   0.688  0.00  0.00    +0.112 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.670   0.930   0.910  0.00  0.00    -0.001 C 
ATOM     24  C   LIG    1       -4.598  -0.215   1.323  0.00  0.00    +0.008 C 
ATOM     25  C   LIG    1       -3.686   2.020   1.983  0.00  0.00    +0.008 C 
ENDBRANCH  22  23
ENDBRANCH  17  22
ENDBRANCH  14  17
ENDBRANCH   7  14
TORSDOF 6