REMARK  Name = BDB050822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.487   0.072  -1.994  0.00  0.00    -0.036 A 
ATOM      2  C   LIG    1       -3.344   1.396  -1.478  0.00  0.00    -0.004 A 
ATOM      3  C   LIG    1       -2.151   2.092  -1.716  0.00  0.00    +0.061 A 
ATOM      4  S   LIG    1       -2.189   3.670  -1.011  0.00  0.00    -0.093 S 
ATOM      5  C   LIG    1       -3.750   3.439  -0.381  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -1.088   1.504  -2.434  0.00  0.00    +0.135 A 
ATOM      7  C   LIG    1       -1.267   0.240  -2.994  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -4.249   2.198  -0.694  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1       -2.440  -0.467  -2.770  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -4.712  -0.792  -1.738  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -4.675  -1.579  -0.410  0.00  0.00    +0.230 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -5.026  -1.272   1.927  0.00  0.00    +0.195 C 
ATOM     13  O   LIG    1       -4.857  -0.653   0.659  0.00  0.00    -0.368 OA
ENDBRANCH  11  13
BRANCH  11  14
ATOM     14  C   LIG    1       -3.424  -2.484  -0.358  0.00  0.00    +0.334 C 
ATOM     15  O   LIG    1       -2.475  -2.343   0.399  0.00  0.00    -0.248 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -3.474  -3.521  -1.236  0.00  0.00    -0.479 OA
ATOM     17  H   LIG    1       -4.293  -3.581  -1.763  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  18
ATOM     18  O   LIG    1        0.097   2.184  -2.614  0.00  0.00    -0.490 OA
BRANCH  18  19
ATOM     19  C   LIG    1        1.200   1.530  -1.962  0.00  0.00    +0.235 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.219   1.799  -0.456  0.00  0.00    +0.100 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.164   0.900   0.251  0.00  0.00    +0.086 A 
ATOM     22  C   LIG    1        1.919  -0.320   0.845  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1        0.724  -1.167   1.013  0.00  0.00    +0.088 C 
ATOM     24  O   LIG    1        3.098  -0.777   1.361  0.00  0.00    -0.440 OA
ATOM     25  C   LIG    1        4.009   0.200   1.048  0.00  0.00    +0.228 A 
ATOM     26  N   LIG    1        3.496   1.217   0.380  0.00  0.00    -0.214 NA
BRANCH  25  27
ATOM     27  C   LIG    1        5.386  -0.018   1.484  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        5.772  -1.171   2.183  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        7.098  -1.352   2.587  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        8.055  -0.382   2.298  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        7.689   0.770   1.605  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        6.363   0.950   1.201  0.00  0.00    +0.013 A 
ENDBRANCH  25  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   6  18
TORSDOF 10