REMARK  Name = BDB039875
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.506  -0.453   3.247  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -1.731   0.586   4.232  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.410  -1.841   3.637  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -2.690  -0.193   1.954  0.00  0.00    +0.150 A 
ATOM      5  C   LIG    1       -3.730  -1.089   1.722  0.00  0.00    +0.147 A 
ATOM      6  C   LIG    1       -4.640  -0.804   0.701  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1       -4.487   0.333  -0.105  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1       -3.438   1.239   0.100  0.00  0.00    -0.040 A 
ATOM      9  C   LIG    1       -2.553   0.961   1.158  0.00  0.00    +0.036 A 
BRANCH   8  10
ATOM     10  C   LIG    1       -3.241   2.497  -0.763  0.00  0.00    -0.013 C 
ATOM     11  C   LIG    1       -1.843   2.463  -1.419  0.00  0.00    +0.015 C 
ATOM     12  C   LIG    1       -3.357   3.756   0.122  0.00  0.00    +0.015 C 
ATOM     13  C   LIG    1       -4.275   2.640  -1.903  0.00  0.00    +0.015 C 
ENDBRANCH   8  10
BRANCH   5  14
ATOM     14  O   LIG    1       -3.907  -2.155   2.554  0.00  0.00    -0.490 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -4.115  -3.425   1.918  0.00  0.00    +0.232 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -2.871  -3.912   1.241  0.00  0.00    +0.027 C 
ATOM     17  C   LIG    1       -2.655  -3.718  -0.239  0.00  0.00    +0.007 C 
ATOM     18  C   LIG    1       -2.930  -5.092   0.303  0.00  0.00    +0.007 C 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   5  14
ENDBRANCH   1   4
BRANCH   1  20
ATOM     19  C   LIG    1        0.504  -0.700   1.448  0.00  0.00    +0.298 C 
ATOM     20  N   LIG    1       -0.044  -0.053   2.560  0.00  0.00    -0.179 N 
ATOM     21  H   LIG    1        0.406   0.726   3.022  0.00  0.00    +0.177 HD
ATOM     22  O   LIG    1       -0.108  -1.546   0.815  0.00  0.00    -0.265 OA
BRANCH  19  28
ATOM     23  C   LIG    1        5.715   0.412  -1.261  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        4.470  -0.247  -1.281  0.00  0.00    +0.070 A 
ATOM     25  C   LIG    1        3.601  -0.074  -0.201  0.00  0.00    +0.138 A 
ATOM     26  C   LIG    1        3.882   0.699   0.910  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        2.744   0.597   1.754  0.00  0.00    +0.063 A 
ATOM     28  C   LIG    1        1.832  -0.226   1.110  0.00  0.00    +0.192 A 
ATOM     29  C   LIG    1        5.120   1.349   0.964  0.00  0.00    +0.013 A 
ATOM     30  O   LIG    1        2.368  -0.635  -0.085  0.00  0.00    -0.450 OA
ATOM     31  C   LIG    1        6.009   1.188  -0.118  0.00  0.00    +0.024 A 
BRANCH  23  33
ATOM     32  C   LIG    1        6.249  -0.441  -3.520  0.00  0.00    +0.129 C 
ATOM     33  N   LIG    1        6.642   0.270  -2.304  0.00  0.00    -0.336 N 
ATOM     34  C   LIG    1        7.663   1.303  -2.480  0.00  0.00    +0.129 C 
ENDBRANCH  23  33
ENDBRANCH  19  28
ENDBRANCH   1  20
TORSDOF 8