REMARK  Name = BDB028521
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.714  -1.473   0.146  0.00  0.00    -0.253 OA
ATOM      2  C   LIG    1       -1.574  -0.575   0.972  0.00  0.00    +0.302 C 
ATOM      3  N   LIG    1       -2.605  -0.146   1.804  0.00  0.00    -0.283 N 
ATOM      4  C   LIG    1       -3.854  -0.914   1.760  0.00  0.00    +0.140 C 
ATOM      5  C   LIG    1       -4.988  -0.372   0.884  0.00  0.00    +0.178 C 
ATOM      6  S   LIG    1       -5.859   1.043   1.583  0.00  0.00    -0.023 S 
ATOM      7  O   LIG    1       -7.107   0.538   2.139  0.00  0.00    -0.174 OA
ATOM      8  O   LIG    1       -5.903   2.156   0.651  0.00  0.00    -0.174 OA
ATOM      9  C   LIG    1       -4.926   1.615   2.986  0.00  0.00    +0.168 C 
ATOM     10  C   LIG    1       -3.508   2.041   2.659  0.00  0.00    +0.042 C 
ATOM     11  C   LIG    1       -2.491   0.915   2.807  0.00  0.00    +0.111 C 
ATOM     12  N   LIG    1       -0.383   0.086   1.113  0.00  0.00    -0.297 N 
ATOM     13  H   LIG    1       -0.105   0.245   2.071  0.00  0.00    +0.150 HD
ENDROOT
BRANCH   5  14
ATOM     14  C   LIG    1       -4.722  -0.185  -0.600  0.00  0.00    -0.022 A 
ATOM     15  C   LIG    1       -5.392  -1.005  -1.526  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -5.172  -0.871  -2.899  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -4.278   0.085  -3.372  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -3.605   0.905  -2.471  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -3.825   0.771  -1.098  0.00  0.00    +0.005 A 
ENDBRANCH   5  14
BRANCH  12  20
ATOM     20  C   LIG    1        0.749  -0.288   0.274  0.00  0.00    +0.138 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.444  -1.549   0.806  0.00  0.00    +0.146 C 
BRANCH  21  22
ATOM     22  O   LIG    1        2.075  -1.219   2.061  0.00  0.00    -0.389 OA
ATOM     23  H   LIG    1        2.954  -0.871   1.800  0.00  0.00    +0.210 HD
ENDBRANCH  21  22
BRANCH  21  24
ATOM     24  C   LIG    1        2.512  -2.120  -0.152  0.00  0.00    +0.117 C 
BRANCH  24  25
ATOM     25  N   LIG    1        3.702  -1.239  -0.210  0.00  0.00    -0.295 NA
ATOM     26  C   LIG    1        3.722  -0.469  -1.475  0.00  0.00    +0.120 C 
ATOM     27  C   LIG    1        4.970   0.370  -1.647  0.00  0.00    -0.030 A 
ATOM     28  C   LIG    1        6.156   0.041  -0.969  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1        7.310   0.809  -1.170  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        7.295   1.883  -2.059  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        6.126   2.201  -2.748  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        6.166  -1.096   0.020  0.00  0.00    +0.051 C 
ATOM     33  C   LIG    1        4.970   1.447  -2.546  0.00  0.00    +0.005 A 
ATOM     34  C   LIG    1        4.950  -2.023  -0.124  0.00  0.00    +0.089 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  20  21
ENDBRANCH  12  20
TORSDOF 6