REMARK  Name = BDB048589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.378  -0.740   0.055  0.00  0.00    +0.109 C 
ENDROOT
BRANCH   1   5
ATOM      2  C   LIG    1        2.932  -0.361   0.063  0.00  0.00    +0.121 A 
ATOM      3  C   LIG    1        2.273  -0.868  -1.057  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1        0.879  -0.992  -1.058  0.00  0.00    +0.008 A 
ATOM      5  C   LIG    1        0.124  -0.616   0.062  0.00  0.00    -0.037 A 
ATOM      6  C   LIG    1        0.791  -0.100   1.180  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1        2.183   0.021   1.178  0.00  0.00    +0.046 A 
BRANCH   2   8
ATOM      8  O   LIG    1        4.281  -0.187   0.196  0.00  0.00    -0.487 OA
BRANCH   8   9
ATOM      9  C   LIG    1        5.096  -0.539  -0.921  0.00  0.00    +0.264 C 
BRANCH   9  13
ATOM     10  C   LIG    1        9.234   0.389  -0.046  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1        8.243   1.353   0.137  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1        6.906   1.047  -0.140  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1        6.538  -0.226  -0.597  0.00  0.00    -0.010 A 
ATOM     14  C   LIG    1        7.539  -1.186  -0.785  0.00  0.00    +0.010 A 
ATOM     15  C   LIG    1        8.874  -0.878  -0.509  0.00  0.00    +0.046 A 
BRANCH  10  17
ATOM     16  C   LIG    1       10.985   1.823   0.679  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       10.572   0.555   0.184  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   9  13
ENDBRANCH   8   9
ENDBRANCH   2   8
ENDBRANCH   1   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.167   0.760  -0.612  0.00  0.00    -0.120 S 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.866   0.268  -0.438  0.00  0.00    +0.012 A 
ATOM     20  C   LIG    1       -4.576   0.438   0.742  0.00  0.00    -0.027 A 
ATOM     21  C   LIG    1       -4.109   1.008   2.050  0.00  0.00    +0.037 C 
ATOM     22  C   LIG    1       -5.440   1.293   2.755  0.00  0.00    +0.009 C 
ATOM     23  C   LIG    1       -6.441   0.260   2.228  0.00  0.00    +0.039 C 
ATOM     24  C   LIG    1       -5.912   0.014   0.845  0.00  0.00    -0.001 A 
ATOM     25  C   LIG    1       -6.577  -0.580  -0.220  0.00  0.00    +0.125 A 
ATOM     26  C   LIG    1       -5.874  -0.733  -1.416  0.00  0.00    +0.047 A 
ATOM     27  C   LIG    1       -4.535  -0.309  -1.522  0.00  0.00    +0.018 A 
BRANCH  25  28
ATOM     28  O   LIG    1       -7.864  -0.961   0.022  0.00  0.00    -0.481 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -8.625  -1.476  -1.058  0.00  0.00    +0.349 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -9.065  -0.455  -2.092  0.00  0.00    +0.343 C 
ATOM     31  O   LIG    1       -8.989  -0.589  -3.304  0.00  0.00    -0.247 OA
BRANCH  30  32
ATOM     32  O   LIG    1       -9.607   0.658  -1.559  0.00  0.00    -0.478 OA
ATOM     33  H   LIG    1       -9.818   1.225  -2.329  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 11