REMARK  Name = BDB039781
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.895  -2.159   0.572  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.150  -2.358  -0.344  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.486  -1.581  -0.898  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.189  -2.979   1.428  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.413   2.643   1.149  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.990   1.398   1.657  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.011   0.685   0.960  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.421   1.117  -0.213  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.496   0.103  -0.579  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.573  -0.888   0.388  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        2.834   2.342  -0.747  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        2.507  -0.523   1.325  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        3.823   3.075  -0.058  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        5.677   3.127   3.209  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.410   3.391   1.794  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.705   4.748   1.339  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.228  -3.614  -0.173  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -1.971  -3.443   1.054  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -0.532  -4.840  -0.499  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.393  -3.329  -1.488  0.00  0.00    +0.151 A 
ATOM     21  C   LIG    1       -2.915  -2.056  -1.731  0.00  0.00    +0.155 A 
ATOM     22  C   LIG    1       -3.828  -1.871  -2.777  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -4.238  -2.958  -3.550  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -3.726  -4.230  -3.296  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -2.802  -4.418  -2.268  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1       -2.457  -0.972  -1.017  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -3.409  -0.225  -0.360  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1       -4.348  -0.800   0.498  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -5.266   0.014   1.162  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -5.234   1.397   0.979  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -4.278   1.970   0.139  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -3.358   1.160  -0.526  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6