REMARK  Name = BDB049532
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.248   1.137  -0.797  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -2.109   1.729  -1.724  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -3.418   1.267  -1.883  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -3.887   0.197  -1.114  0.00  0.00    -0.046 A 
ATOM      5  C   LIG    1       -3.022  -0.397  -0.187  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -1.712   0.070  -0.029  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.000   1.691  -0.754  0.00  0.00    -0.490 OA
BRANCH   7   8
ATOM      8  C   LIG    1        0.956   1.165   0.170  0.00  0.00    +0.248 C 
BRANCH   8   9
ATOM      9  C   LIG    1        1.709  -0.027  -0.433  0.00  0.00    +0.147 C 
BRANCH   9  11
ATOM     10  C   LIG    1        2.272  -1.833   1.183  0.00  0.00    +0.131 C 
ATOM     11  N   LIG    1        2.659  -0.591   0.527  0.00  0.00    -0.309 N 
BRANCH  11  12
ATOM     12  C   LIG    1        3.991  -0.279   0.507  0.00  0.00    +0.162 A 
ATOM     13  S   LIG    1        4.642   1.123  -0.276  0.00  0.00    -0.052 S 
ATOM     14  C   LIG    1        6.229   0.701   0.221  0.00  0.00    +0.041 A 
ATOM     15  C   LIG    1        6.167  -0.476   0.961  0.00  0.00    +0.080 A 
ATOM     16  C   LIG    1        7.362  -1.015   1.479  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1        8.579  -0.366   1.243  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1        8.616   0.810   0.500  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        7.444   1.364  -0.023  0.00  0.00    +0.017 A 
ATOM     20  N   LIG    1        4.902  -1.010   1.116  0.00  0.00    -0.225 NA
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1       -5.306  -0.294  -1.273  0.00  0.00    +0.059 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -6.335   0.575  -0.545  0.00  0.00    +0.146 C 
ATOM     23  C   LIG    1       -7.742   0.184  -0.947  0.00  0.00    +0.234 C 
ATOM     24  O   LIG    1       -8.127   0.032  -2.100  0.00  0.00    -0.274 OA
ATOM     25  N   LIG    1       -8.558   0.022   0.131  0.00  0.00    -0.246 N 
ATOM     26  H   LIG    1       -9.513  -0.275   0.009  0.00  0.00    +0.158 HD
ATOM     27  C   LIG    1       -7.996  -0.025   1.360  0.00  0.00    +0.279 C 
ATOM     28  O   LIG    1       -8.571  -0.334   2.389  0.00  0.00    -0.263 OA
ATOM     29  S   LIG    1       -6.301   0.370   1.272  0.00  0.00    -0.054 S 
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 7