REMARK  Name = BDB027729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.031  -1.274   0.727  0.00  0.00    +0.131 A 
ATOM      2  C   LIG    1       -0.837  -2.418   0.575  0.00  0.00    +0.043 A 
ATOM      3  C   LIG    1       -2.208  -2.218   0.750  0.00  0.00    +0.095 A 
ATOM      4  C   LIG    1       -3.013  -3.339   0.613  0.00  0.00    +0.139 A 
ATOM      5  N   LIG    1       -2.588  -4.596   0.316  0.00  0.00    -0.261 NA
ATOM      6  C   LIG    1       -1.266  -4.752   0.139  0.00  0.00    +0.111 A 
ATOM      7  N   LIG    1       -2.742  -1.022   1.028  0.00  0.00    -0.226 NA
ATOM      8  C   LIG    1       -1.895   0.009   1.139  0.00  0.00    +0.164 A 
ATOM      9  C   LIG    1       -0.362  -3.713   0.254  0.00  0.00    +0.033 A 
ATOM     10  N   LIG    1       -0.565  -0.071   0.974  0.00  0.00    -0.212 NA
ENDROOT
BRANCH   8  11
ATOM     11  C   LIG    1       -2.457   1.336   1.393  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1       -3.353   1.608   2.434  0.00  0.00    +0.070 A 
ATOM     13 CL   LIG    1       -3.854   0.429   3.594  0.00  0.00    -0.081 Cl
ATOM     14  C   LIG    1       -3.835   2.905   2.575  0.00  0.00    +0.131 A 
ATOM     15  N   LIG    1       -3.493   3.941   1.773  0.00  0.00    -0.262 NA
ATOM     16  C   LIG    1       -2.621   3.669   0.783  0.00  0.00    +0.111 A 
ATOM     17  C   LIG    1       -2.088   2.409   0.561  0.00  0.00    +0.033 A 
ENDBRANCH   8  11
BRANCH   1  18
ATOM     18  N   LIG    1        1.361  -1.388   0.557  0.00  0.00    -0.323 N 
ATOM     19  H   LIG    1        1.676  -2.157   1.147  0.00  0.00    +0.148 HD
BRANCH  18  21
ATOM     20  C   LIG    1        2.285   0.272   2.164  0.00  0.00    +0.031 C 
ATOM     21  C   LIG    1        2.272  -0.232   0.708  0.00  0.00    +0.029 C 
ATOM     22  C   LIG    1        3.689  -0.772   0.401  0.00  0.00    +0.031 C 
BRANCH  21  23
ATOM     23  C   LIG    1        1.957   0.929  -0.264  0.00  0.00    +0.047 C 
BRANCH  23  24
ATOM     24  C   LIG    1        1.720   0.502  -1.710  0.00  0.00    +0.167 C 
BRANCH  24  25
ATOM     25  S   LIG    1        1.409   1.919  -2.751  0.00  0.00    -0.034 S 
ATOM     26  O   LIG    1        2.637   2.685  -2.842  0.00  0.00    -0.175 OA
ATOM     27  O   LIG    1        0.172   2.543  -2.324  0.00  0.00    -0.175 OA
ATOM     28  C   LIG    1        1.117   1.183  -4.341  0.00  0.00    +0.194 C 
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH   1  18
TORSDOF 6