REMARK  Name = BDB061040
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.316   4.165   3.668  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -0.408   3.219   2.933  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1       -0.872   2.264   2.015  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1        0.032   1.420   1.349  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1        1.403   1.484   1.611  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        1.867   2.420   2.531  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1        0.972   3.276   3.185  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1        2.223   0.580   0.911  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1        1.737  -0.080   0.306  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1        3.599   0.438   0.976  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1        4.342   1.033   1.755  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1        4.144  -0.663   0.058  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1        3.767  -0.482  -1.347  0.00  0.00    -0.220 N 
ATOM     14  C   LIG    1        2.517  -0.901  -1.793  0.00  0.00    +0.273 A 
ATOM     15  O   LIG    1        1.661  -1.357  -1.033  0.00  0.00    -0.266 OA
ATOM     16  C   LIG    1        2.213  -0.730  -3.236  0.00  0.00    +0.052 A 
ATOM     17  C   LIG    1        0.872  -1.162  -3.724  0.00  0.00    +0.052 C 
ATOM     18  C   LIG    1        3.154  -0.185  -4.005  0.00  0.00    +0.151 A 
ATOM     19  F   LIG    1        3.004   0.029  -5.324  0.00  0.00    -0.203 F 
ATOM     20  C   LIG    1        4.429   0.213  -3.412  0.00  0.00    +0.171 A 
ATOM     21  N   LIG    1        4.732   0.076  -2.163  0.00  0.00    -0.173 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1       -2.612   2.073   1.671  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1       -2.907   2.927   0.542  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1       -3.351   2.145   2.912  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1       -2.733   0.497   1.113  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1       -3.272   0.407   0.248  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1       -2.861  -0.610   2.073  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -2.111  -1.845   1.565  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -2.594  -2.353   0.227  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1       -3.925  -2.309  -0.022  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1       -4.354  -2.794  -1.208  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1       -3.516  -3.332  -2.169  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1       -2.155  -3.380  -1.897  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1       -1.684  -2.889  -0.683  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8