REMARK  Name = BDB062639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.728   1.155   3.364  0.00  0.00    +0.076 S 
ATOM      2  O   LIG    1       -1.199   2.261   4.173  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.971  -0.211   3.779  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -1.255   2.584   1.069  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1       -1.392   1.364   1.733  0.00  0.00    +0.150 A 
ATOM      6  C   LIG    1       -2.067   0.296   1.126  0.00  0.00    +0.041 A 
ATOM      7  C   LIG    1       -2.602   0.428  -0.166  0.00  0.00    -0.016 A 
ATOM      8  C   LIG    1       -2.438   1.657  -0.828  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1       -1.765   2.723  -0.222  0.00  0.00    +0.048 A 
BRANCH   7  10
ATOM     10  C   LIG    1       -3.309  -0.692  -0.810  0.00  0.00    -0.018 A 
ATOM     11  C   LIG    1       -4.373  -1.343  -0.165  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1       -5.044  -2.407  -0.776  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -4.661  -2.838  -2.043  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -3.607  -2.207  -2.699  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -2.938  -1.144  -2.088  0.00  0.00    +0.008 A 
ENDBRANCH   7  10
BRANCH   4  17
ATOM     16  C   LIG    1       -1.387   4.713   1.948  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       -0.538   3.607   1.629  0.00  0.00    -0.493 OA
ENDBRANCH   4  17
ENDBRANCH   1   5
BRANCH   1  18
ATOM     18  N   LIG    1        0.940   1.374   3.142  0.00  0.00    -0.216 N 
ATOM     19  H   LIG    1        1.148   2.373   3.123  0.00  0.00    +0.174 HD
BRANCH  18  20
ATOM     20  C   LIG    1        1.603   0.568   2.170  0.00  0.00    +0.048 A 
ATOM     21  C   LIG    1        2.130   1.182   1.032  0.00  0.00    +0.030 A 
ATOM     22  C   LIG    1        2.743   0.384   0.075  0.00  0.00    -0.023 A 
ATOM     23  C   LIG    1        3.354   0.829  -1.214  0.00  0.00    +0.056 C 
ATOM     24  C   LIG    1        3.863  -0.493  -1.802  0.00  0.00    +0.118 C 
ATOM     25  N   LIG    1        3.500  -1.571  -0.866  0.00  0.00    -0.271 N 
ATOM     26  C   LIG    1        3.773  -2.916  -1.037  0.00  0.00    +0.217 C 
ATOM     27  O   LIG    1        3.472  -3.809  -0.246  0.00  0.00    -0.276 OA
ATOM     28  C   LIG    1        4.499  -3.269  -2.314  0.00  0.00    +0.109 C 
ATOM     29  C   LIG    1        2.841  -0.998   0.237  0.00  0.00    +0.040 A 
ATOM     30  C   LIG    1        2.327  -1.613   1.366  0.00  0.00    +0.025 A 
ATOM     31  C   LIG    1        1.705  -0.820   2.338  0.00  0.00    +0.026 A 
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 5