REMARK  Name = BDB043450
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.847   1.389  -2.238  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1       -0.919   2.343  -1.186  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1        0.153   2.415  -0.257  0.00  0.00    +0.006 A 
ATOM      4  C   LIG    1        0.058   3.335   0.815  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -1.047   4.171   0.972  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.088   4.109   0.062  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        1.266   1.550  -0.430  0.00  0.00    +0.056 A 
ATOM      8  C   LIG    1        1.323   0.645  -1.489  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -2.026   3.209  -1.001  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        0.269   0.564  -2.388  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1       -1.960   1.151  -3.105  0.00  0.00    -0.216 N 
ATOM     12  H   LIG    1       -2.528   1.944  -3.392  0.00  0.00    +0.174 HD
BRANCH  11  13
ATOM     13  S   LIG    1       -2.898  -0.237  -2.840  0.00  0.00    +0.072 S 
ATOM     14  O   LIG    1       -4.114  -0.041  -3.602  0.00  0.00    -0.150 OA
ATOM     15  O   LIG    1       -2.075  -1.412  -3.032  0.00  0.00    -0.150 OA
BRANCH  13  19
ATOM     16  C   LIG    1       -3.901   0.110   1.606  0.00  0.00    +0.120 A 
ATOM     17  C   LIG    1       -2.739  -0.547   1.198  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1       -2.452  -0.687  -0.162  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1       -3.317  -0.138  -1.114  0.00  0.00    +0.109 A 
ATOM     20  C   LIG    1       -4.502   0.484  -0.720  0.00  0.00    +0.032 A 
ATOM     21  C   LIG    1       -4.787   0.605   0.642  0.00  0.00    +0.047 A 
BRANCH  16  23
ATOM     22  C   LIG    1       -3.331   0.013   3.908  0.00  0.00    +0.277 C 
ATOM     23  O   LIG    1       -4.287   0.324   2.901  0.00  0.00    -0.495 OA
ENDBRANCH  16  23
ENDBRANCH  13  19
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   7  24
ATOM     24  N   LIG    1        2.337   1.513   0.516  0.00  0.00    -0.216 N 
ATOM     25  H   LIG    1        2.727   2.403   0.823  0.00  0.00    +0.174 HD
BRANCH  24  26
ATOM     26  S   LIG    1        2.205   0.426   1.807  0.00  0.00    +0.072 S 
ATOM     27  O   LIG    1        0.811   0.196   2.120  0.00  0.00    -0.150 OA
ATOM     28  O   LIG    1        3.129   0.898   2.816  0.00  0.00    -0.150 OA
BRANCH  26  29
ATOM     29  C   LIG    1        2.886  -1.063   1.121  0.00  0.00    +0.109 A 
ATOM     30  C   LIG    1        4.273  -1.195   1.007  0.00  0.00    +0.032 A 
ATOM     31  C   LIG    1        4.816  -2.369   0.477  0.00  0.00    +0.047 A 
ATOM     32  C   LIG    1        3.977  -3.410   0.070  0.00  0.00    +0.120 A 
ATOM     33  C   LIG    1        2.591  -3.269   0.202  0.00  0.00    +0.047 A 
ATOM     34  C   LIG    1        2.039  -2.102   0.733  0.00  0.00    +0.032 A 
BRANCH  32  35
ATOM     35  O   LIG    1        4.378  -4.603  -0.464  0.00  0.00    -0.495 OA
ATOM     36  C   LIG    1        5.778  -4.809  -0.607  0.00  0.00    +0.277 C 
ENDBRANCH  32  35
ENDBRANCH  26  29
ENDBRANCH  24  26
ENDBRANCH   7  24
TORSDOF 8