REMARK  Name = BDB050816
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.196  -0.064   0.695  0.00  0.00    -0.030 A 
ATOM      2  C   LIG    1        2.571   0.467  -0.467  0.00  0.00    +0.026 A 
ATOM      3  C   LIG    1        1.419  -0.110  -1.018  0.00  0.00    +0.031 A 
ATOM      4  C   LIG    1        0.994   0.589  -2.201  0.00  0.00    +0.020 A 
ATOM      5  C   LIG    1        1.792   1.662  -2.508  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        0.868  -1.242  -0.371  0.00  0.00    +0.129 A 
ATOM      7  C   LIG    1        1.475  -1.793   0.756  0.00  0.00    +0.046 A 
ATOM      8  S   LIG    1        3.064   1.845  -1.395  0.00  0.00    -0.096 S 
ATOM      9  C   LIG    1        2.614  -1.204   1.284  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1        4.458   0.512   1.306  0.00  0.00    +0.079 C 
BRANCH  10  11
ATOM     11  C   LIG    1        5.744   0.145   0.547  0.00  0.00    +0.230 C 
BRANCH  11  12
ATOM     12  C   LIG    1        6.109  -1.324   0.840  0.00  0.00    +0.334 C 
ATOM     13  O   LIG    1        6.937  -1.690   1.662  0.00  0.00    -0.248 OA
BRANCH  12  14
ATOM     14  O   LIG    1        5.435  -2.218   0.074  0.00  0.00    -0.479 OA
ATOM     15  H   LIG    1        4.775  -1.826  -0.532  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  11  12
BRANCH  11  16
ATOM     16  O   LIG    1        6.739   1.084   0.971  0.00  0.00    -0.365 OA
BRANCH  16  18
ATOM     17  C   LIG    1        8.886   2.088   0.710  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        7.933   1.027   0.194  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       -0.241  -1.883  -0.883  0.00  0.00    -0.491 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -1.436  -1.305  -0.334  0.00  0.00    +0.235 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.633  -1.981  -0.994  0.00  0.00    +0.100 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.923  -1.489  -0.453  0.00  0.00    +0.086 A 
ATOM     23  C   LIG    1       -4.833  -2.120   0.368  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1       -4.912  -3.445   1.007  0.00  0.00    +0.088 C 
ATOM     25  O   LIG    1       -5.862  -1.252   0.599  0.00  0.00    -0.440 OA
ATOM     26  C   LIG    1       -5.523  -0.124  -0.105  0.00  0.00    +0.228 A 
ATOM     27  N   LIG    1       -4.372  -0.221  -0.746  0.00  0.00    -0.214 NA
BRANCH  26  28
ATOM     28  C   LIG    1       -6.455   0.998  -0.046  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1       -7.641   0.942   0.703  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1       -8.514   2.033   0.742  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -8.213   3.194   0.033  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.041   3.267  -0.716  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.168   2.176  -0.754  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 11