REMARK  Name = BDB054110
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.317  -0.200   0.926  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.101  -0.823   0.757  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -0.028  -1.815   0.916  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.397   1.031   0.979  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        1.139  -0.065   0.585  0.00  0.00    +0.089 C 
ATOM      6  C   LIG    1        2.196  -0.899  -0.161  0.00  0.00    +0.131 C 
ATOM      7  N   LIG    1        3.498  -0.191  -0.284  0.00  0.00    -0.175 NA
ATOM      8  C   LIG    1        4.035   0.254   1.027  0.00  0.00    +0.109 C 
ATOM      9  C   LIG    1        3.026   1.083   1.813  0.00  0.00    +0.019 C 
ATOM     10  C   LIG    1        1.685   0.370   1.952  0.00  0.00    +0.025 C 
BRANCH   7  11
ATOM     11  S   LIG    1        3.618   0.884  -1.603  0.00  0.00    +0.061 S 
ATOM     12  O   LIG    1        3.061   2.154  -1.191  0.00  0.00    -0.153 OA
ATOM     13  O   LIG    1        3.138   0.201  -2.785  0.00  0.00    -0.153 OA
BRANCH  11  14
ATOM     14  C   LIG    1        5.373   1.074  -1.792  0.00  0.00    +0.105 A 
ATOM     15  C   LIG    1        5.973   2.317  -1.573  0.00  0.00    +0.028 A 
ATOM     16  C   LIG    1        7.354   2.446  -1.728  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        8.122   1.342  -2.104  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        7.515   0.105  -2.330  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        6.136  -0.033  -2.178  0.00  0.00    +0.028 A 
ENDBRANCH  11  14
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   1  20
ATOM     20  C   LIG    1       -2.557  -1.109   1.218  0.00  0.00    +0.164 C 
BRANCH  20  22
ATOM     21  C   LIG    1       -4.247   0.341   0.059  0.00  0.00    +0.230 C 
ATOM     22  N   LIG    1       -3.736  -0.223   1.221  0.00  0.00    -0.302 N 
ATOM     23  H   LIG    1       -3.775   0.397   2.020  0.00  0.00    +0.150 HD
ATOM     24  O   LIG    1       -3.921  -0.032  -1.063  0.00  0.00    -0.274 OA
BRANCH  21  25
ATOM     25  C   LIG    1       -5.290   1.453   0.336  0.00  0.00    +0.137 C 
ATOM     26  C   LIG    1       -6.638   0.795   0.627  0.00  0.00    +0.034 C 
BRANCH  25  28
ATOM     27  C   LIG    1       -4.222   3.169  -1.018  0.00  0.00    +0.101 C 
ATOM     28  N   LIG    1       -5.437   2.392  -0.794  0.00  0.00    -0.309 NA
ATOM     29  H   LIG    1       -6.208   3.030  -0.609  0.00  0.00    +0.122 HD
ENDBRANCH  25  28
ENDBRANCH  21  25
ENDBRANCH  20  22
BRANCH  20  30
ATOM     30  C   LIG    1       -2.732  -2.506   0.510  0.00  0.00    -0.011 C 
ATOM     31  C   LIG    1       -2.137  -2.586  -0.908  0.00  0.00    +0.013 C 
ATOM     32  C   LIG    1       -2.046  -3.602   1.369  0.00  0.00    +0.013 C 
ATOM     33  C   LIG    1       -4.222  -2.923   0.436  0.00  0.00    +0.013 C 
ENDBRANCH  20  30
ENDBRANCH   1  20
TORSDOF 8