REMARK  Name = BDB047941
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.561   0.796   2.489  0.00  0.00    -0.490 OA
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -3.426   0.456   1.485  0.00  0.00    +0.121 A 
ATOM      3  C   LIG    1       -4.773   0.467   1.856  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1       -5.771   0.137   0.935  0.00  0.00    +0.007 A 
ATOM      5  C   LIG    1       -5.434  -0.216  -0.376  0.00  0.00    -0.042 A 
ATOM      6  C   LIG    1       -4.083  -0.223  -0.746  0.00  0.00    +0.007 A 
ATOM      7  C   LIG    1       -3.085   0.108   0.179  0.00  0.00    +0.046 A 
BRANCH   5   8
ATOM      8  C   LIG    1       -6.512  -0.556  -1.379  0.00  0.00    +0.083 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -7.135   0.649  -2.007  0.00  0.00    +0.058 A 
ATOM     10  C   LIG    1       -8.336   1.181  -1.738  0.00  0.00    +0.204 A 
ATOM     11  N   LIG    1       -8.659   2.268  -2.486  0.00  0.00    -0.287 N 
ATOM     12  H   LIG    1       -9.513   2.797  -2.418  0.00  0.00    +0.172 HD
ATOM     13  C   LIG    1       -7.717   2.655  -3.410  0.00  0.00    +0.291 A 
ATOM     14  O   LIG    1       -7.802   3.594  -4.182  0.00  0.00    -0.260 OA
ATOM     15  S   LIG    1       -6.351   1.542  -3.298  0.00  0.00    -0.028 S 
BRANCH  10  16
ATOM     16  O   LIG    1       -9.216   0.730  -0.807  0.00  0.00    -0.493 OA
ATOM     17  H   LIG    1       -9.981   1.326  -0.818  0.00  0.00    +0.294 HD
ENDBRANCH  10  16
ENDBRANCH   8   9
ENDBRANCH   5   8
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1       -1.170   0.898   2.180  0.00  0.00    +0.248 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.472  -0.458   2.329  0.00  0.00    +0.148 C 
BRANCH  19  21
ATOM     20  C   LIG    1        1.788  -0.043   3.279  0.00  0.00    +0.132 C 
ATOM     21  N   LIG    1        0.977  -0.387   2.120  0.00  0.00    -0.301 N 
ATOM     22  C   LIG    1        1.431  -0.333   0.804  0.00  0.00    +0.215 C 
ATOM     23  O   LIG    1        0.657  -0.424  -0.150  0.00  0.00    -0.276 OA
BRANCH  22  24
ATOM     24  C   LIG    1        2.930  -0.161   0.600  0.00  0.00    +0.096 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.309  -0.094  -0.882  0.00  0.00    +0.009 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.794   0.199  -1.121  0.00  0.00    +0.002 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.718  -0.939  -0.667  0.00  0.00    +0.015 C 
BRANCH  27  28
ATOM     28  C   LIG    1        7.205  -0.661  -0.931  0.00  0.00    +0.058 C 
ATOM     29  S   LIG    1        7.616  -0.654  -2.708  0.00  0.00    -0.090 S 
ATOM     30  S   LIG    1        9.534  -1.357  -2.537  0.00  0.00    -0.093 S 
ATOM     31  C   LIG    1        9.543  -1.537  -0.738  0.00  0.00    +0.082 C 
ATOM     32  C   LIG    1        8.096  -1.742  -0.306  0.00  0.00    +0.026 C 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 12