REMARK  Name = BDB047949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.204  -2.061   0.273  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1       -0.515  -1.012  -0.623  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -1.646  -0.186  -0.362  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.911   0.862  -1.278  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -1.118   1.096  -2.403  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -0.033   0.278  -2.657  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.452  -0.450   0.788  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -2.117  -1.525   1.627  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        0.258  -0.766  -1.782  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -1.010  -2.324   1.377  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -3.578   0.275   1.175  0.00  0.00    -0.329 N 
ATOM     12  C   LIG    1       -4.802   0.109   0.385  0.00  0.00    +0.119 C 
ATOM     13  C   LIG    1       -5.661   1.292   0.826  0.00  0.00    +0.116 C 
ATOM     14  C   LIG    1       -4.623   2.395   1.016  0.00  0.00    +0.035 C 
ATOM     15  C   LIG    1       -3.411   1.668   1.595  0.00  0.00    +0.106 C 
BRANCH  13  16
ATOM     16  C   LIG    1       -6.703   1.613  -0.203  0.00  0.00    +0.309 C 
ATOM     17  O   LIG    1       -7.149   0.859  -1.051  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -7.196   2.861  -0.080  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1       -7.888   2.918  -0.773  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        0.956  -2.878   0.081  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1        0.801  -3.881  -0.011  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        2.321  -2.571   1.040  0.00  0.00    +0.073 S 
ATOM     23  O   LIG    1        1.898  -2.187   2.368  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        3.168  -3.740   0.900  0.00  0.00    -0.150 OA
BRANCH  22  29
ATOM     25  C   LIG    1        3.737   2.596   0.562  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        3.763   1.169   0.073  0.00  0.00    -0.045 A 
ATOM     27  C   LIG    1        3.017   0.139   0.693  0.00  0.00    -0.021 A 
ATOM     28  C   LIG    1        2.155   0.485   1.884  0.00  0.00    +0.046 C 
ATOM     29  C   LIG    1        3.124  -1.189   0.181  0.00  0.00    +0.115 A 
ATOM     30  C   LIG    1        3.904  -1.462  -0.985  0.00  0.00    -0.021 A 
ATOM     31  C   LIG    1        3.987  -2.838  -1.604  0.00  0.00    +0.046 C 
ATOM     32  C   LIG    1        4.647  -0.412  -1.572  0.00  0.00    -0.045 A 
ATOM     33  C   LIG    1        5.534  -0.622  -2.774  0.00  0.00    +0.044 C 
ATOM     34  C   LIG    1        4.558   0.879  -1.042  0.00  0.00    +0.007 A 
ENDBRANCH  22  29
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6