REMARK  Name = BDB046817
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.056  -1.129   2.041  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        0.120  -1.251   3.050  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        1.059  -0.372   1.370  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        1.929   0.374   2.169  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        2.909   1.203   1.595  0.00  0.00    -0.024 A 
ATOM      6  C   LIG    1        3.796   2.038   2.473  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1        5.147   2.215   1.818  0.00  0.00    +0.101 C 
ATOM      8  C   LIG    1        5.008   2.750   0.412  0.00  0.00    +0.220 C 
ATOM      9  N   LIG    1        3.986   2.196  -0.357  0.00  0.00    -0.274 N 
ATOM     10  C   LIG    1        3.930   2.530  -1.773  0.00  0.00    +0.138 C 
ATOM     11  O   LIG    1        5.826   3.562  -0.021  0.00  0.00    -0.275 OA
ATOM     12  C   LIG    1        3.004   1.325   0.202  0.00  0.00    +0.039 A 
ATOM     13  C   LIG    1        2.104   0.606  -0.592  0.00  0.00    +0.025 A 
ATOM     14  C   LIG    1        1.139  -0.230  -0.013  0.00  0.00    +0.026 A 
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1       -0.862  -2.343   1.323  0.00  0.00    +0.076 S 
ATOM     16  O   LIG    1       -1.520  -3.011   2.428  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -0.002  -3.054   0.402  0.00  0.00    -0.150 OA
BRANCH  15  21
ATOM     18  C   LIG    1       -4.087  -0.085  -1.012  0.00  0.00    +0.124 A 
ATOM     19  C   LIG    1       -3.793  -1.415  -1.330  0.00  0.00    +0.093 A 
ATOM     20  C   LIG    1       -2.816  -2.126  -0.616  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -2.132  -1.479   0.424  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -2.435  -0.152   0.757  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -3.406   0.538   0.034  0.00  0.00    +0.048 A 
BRANCH  18  25
ATOM     24  C   LIG    1       -5.758   0.127  -2.697  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1       -5.012   0.707  -1.634  0.00  0.00    -0.495 OA
ENDBRANCH  18  25
BRANCH  20  26
ATOM     26  O   LIG    1       -2.504  -3.437  -0.847  0.00  0.00    -0.493 OA
ATOM     27  C   LIG    1       -3.088  -4.085  -1.969  0.00  0.00    +0.277 C 
ENDBRANCH  20  26
ENDBRANCH  15  21
ENDBRANCH   1  15
TORSDOF 5