REMARK  Name = BDB050823
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.038  -0.668  -1.552  0.00  0.00    -0.036 A 
ATOM      2  C   LIG    1        3.396  -1.932  -1.000  0.00  0.00    -0.004 A 
ATOM      3  C   LIG    1        2.423  -2.666  -0.309  0.00  0.00    +0.061 A 
ATOM      4  S   LIG    1        3.073  -4.160   0.281  0.00  0.00    -0.093 S 
ATOM      5  C   LIG    1        4.613  -3.840  -0.360  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        1.098  -2.196  -0.137  0.00  0.00    +0.135 A 
ATOM      7  C   LIG    1        0.767  -0.965  -0.708  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1        4.655  -2.633  -1.013  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1        1.715  -0.215  -1.395  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        4.011   0.228  -2.297  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1        4.524   1.407  -1.453  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.701   0.937  -0.577  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1        6.881   1.145  -0.823  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1        5.323   0.276   0.544  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1        4.361   0.129   0.636  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1        4.881   2.436  -2.383  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1        3.883   4.495  -1.582  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        5.162   3.702  -1.786  0.00  0.00    +0.157 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH  10  11
ENDBRANCH   1  10
BRANCH   6  19
ATOM     19  O   LIG    1        0.215  -2.996   0.541  0.00  0.00    -0.490 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -0.926  -2.377   1.140  0.00  0.00    +0.235 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.158  -2.585   0.263  0.00  0.00    +0.100 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.347  -1.886   0.804  0.00  0.00    +0.086 A 
ATOM     23  C   LIG    1       -4.460  -2.397   1.435  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1       -4.914  -3.747   1.811  0.00  0.00    +0.088 C 
ATOM     25  O   LIG    1       -5.281  -1.351   1.748  0.00  0.00    -0.440 OA
ATOM     26  C   LIG    1       -4.617  -0.243   1.285  0.00  0.00    +0.228 A 
ATOM     27  N   LIG    1       -3.455  -0.515   0.718  0.00  0.00    -0.214 NA
BRANCH  26  28
ATOM     28  C   LIG    1       -5.269   1.049   1.482  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1       -6.510   1.165   2.126  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1       -7.111   2.415   2.301  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -6.478   3.565   1.833  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -5.245   3.468   1.192  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -4.646   2.217   1.018  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 11