REMARK  Name = BDB022161
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.126  -1.133  -0.532  0.00  0.00    +0.063 A 
ATOM      2  N   LIG    1        2.141  -0.593   0.276  0.00  0.00    -0.201 N 
ATOM      3  N   LIG    1        1.755  -0.587   1.596  0.00  0.00    -0.171 NA
ATOM      4  C   LIG    1        0.569  -1.178   1.618  0.00  0.00    +0.148 A 
ATOM      5  C   LIG    1        0.106  -1.515   0.341  0.00  0.00    +0.078 A 
ENDROOT
BRANCH   5   6
ATOM      6  C   LIG    1       -1.145  -2.172  -0.005  0.00  0.00    +0.250 C 
ATOM      7  N   LIG    1       -2.324  -1.536   0.375  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1       -2.394  -0.144   0.838  0.00  0.00    +0.123 C 
ATOM      9  C   LIG    1       -3.828   0.431   0.829  0.00  0.00    +0.103 C 
ATOM     10  N   LIG    1       -4.483   0.190  -0.462  0.00  0.00    -0.297 NA
ATOM     11  C   LIG    1       -4.474  -1.240  -0.845  0.00  0.00    +0.103 C 
ATOM     12  C   LIG    1       -3.605  -2.153   0.045  0.00  0.00    +0.123 C 
ATOM     13  O   LIG    1       -1.136  -3.241  -0.610  0.00  0.00    -0.270 OA
BRANCH  10  14
ATOM     14  C   LIG    1       -5.788   0.835  -0.665  0.00  0.00    +0.051 C 
ATOM     15  C   LIG    1       -5.622   2.351  -0.828  0.00  0.00    +0.024 C 
ATOM     16  C   LIG    1       -6.822   0.533   0.425  0.00  0.00    +0.024 C 
ENDBRANCH  10  14
ENDBRANCH   5   6
BRANCH   2  17
ATOM     17  C   LIG    1        3.454  -0.074  -0.055  0.00  0.00    +0.252 A 
ATOM     18  N   LIG    1        4.202   0.414   0.960  0.00  0.00    -0.210 NA
ATOM     19  C   LIG    1        5.432   0.894   0.680  0.00  0.00    +0.083 A 
ATOM     20  C   LIG    1        5.937   0.898  -0.601  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        5.112   0.386  -1.572  0.00  0.00    +0.117 A 
ATOM     22  N   LIG    1        3.882  -0.099  -1.328  0.00  0.00    -0.219 NA
BRANCH  19  23
ATOM     23  C   LIG    1        6.154   1.396   1.864  0.00  0.00    +0.038 A 
ATOM     24  S   LIG    1        7.719   2.103   1.751  0.00  0.00    -0.095 S 
ATOM     25  C   LIG    1        7.806   2.385   3.433  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        6.674   1.957   4.085  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        5.727   1.391   3.184  0.00  0.00    +0.017 A 
ENDBRANCH  19  23
ENDBRANCH   2  17
BRANCH   1  29
ATOM     28  C   LIG    1        2.071  -2.323  -2.574  0.00  0.00    +0.014 C 
ATOM     29  C   LIG    1        1.102  -1.273  -2.038  0.00  0.00    +0.033 C 
ATOM     30  C   LIG    1        1.135   0.058  -2.786  0.00  0.00    +0.014 C 
ENDBRANCH   1  29
TORSDOF 5