REMARK  Name = BDB046740
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.578   0.488   0.181  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -1.669   0.671   1.073  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -2.384  -0.420   1.581  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -1.999  -1.671   1.152  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -2.513  -2.933   1.472  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -1.769  -3.922   0.790  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -0.795  -3.228   0.038  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        0.203  -3.834  -0.795  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -1.933  -5.131   0.841  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -3.600  -3.183   2.373  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -0.936  -1.854   0.264  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1       -0.205  -0.795  -0.233  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        0.230   1.590  -0.240  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1       -0.264   2.443  -0.508  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        1.547   1.995   0.747  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        1.947   3.331   0.359  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        1.242   1.675   2.125  0.00  0.00    -0.150 OA
BRANCH  15  22
ATOM     18  C   LIG    1        5.809  -1.826  -1.270  0.00  0.00    +0.044 C 
ATOM     19  C   LIG    1        4.776  -0.866  -0.756  0.00  0.00    -0.050 A 
ATOM     20  C   LIG    1        4.398   0.243  -1.524  0.00  0.00    +0.005 A 
ATOM     21  C   LIG    1        3.417   1.123  -1.062  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1        2.801   0.879   0.167  0.00  0.00    +0.109 A 
ATOM     23  C   LIG    1        3.167  -0.222   0.944  0.00  0.00    +0.029 A 
ATOM     24  C   LIG    1        4.147  -1.098   0.475  0.00  0.00    +0.005 A 
ENDBRANCH  15  22
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  25
ATOM     25  O   LIG    1       -2.026   1.915   1.550  0.00  0.00    -0.454 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.516   2.823   0.639  0.00  0.00    +0.129 A 
ATOM     27  C   LIG    1       -3.358   2.482  -0.422  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1       -3.803   3.474  -1.298  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -3.417   4.801  -1.108  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -2.592   5.142  -0.036  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -2.147   4.154   0.842  0.00  0.00    +0.046 A 
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 5