REMARK  Name = BDB056453
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.202   2.165  -0.206  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1       -0.726   0.933   0.016  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        0.604   0.742   0.014  0.00  0.00    +0.130 A 
ATOM      4  C   LIG    1        1.462   1.784  -0.231  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1        0.872   3.002  -0.452  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1        1.830   4.392  -0.766  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -0.446   3.234  -0.445  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        0.990  -0.567   0.277  0.00  0.00    -0.279 N 
ATOM      9  H   LIG    1        0.180  -1.157   0.434  0.00  0.00    +0.155 HD
BRANCH   8  10
ATOM     10  C   LIG    1        2.221  -1.103   0.380  0.00  0.00    +0.164 A 
ATOM     11  S   LIG    1        2.370  -2.789   0.730  0.00  0.00    -0.060 S 
ATOM     12  C   LIG    1        4.076  -2.651   0.688  0.00  0.00    +0.076 A 
ATOM     13  C   LIG    1        4.439  -1.350   0.408  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1        3.370  -0.480   0.246  0.00  0.00    -0.225 NA
BRANCH  13  15
ATOM     15  C   LIG    1        5.816  -0.873   0.302  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        6.888  -1.737   0.030  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1        8.194  -1.244  -0.067  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1        8.438   0.116   0.106  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1       10.045   0.719  -0.013  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1        7.388   0.990   0.370  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1        6.083   0.496   0.466  0.00  0.00    +0.011 A 
ENDBRANCH  13  15
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  22
ATOM     22  S   LIG    1       -2.959   2.411  -0.171  0.00  0.00    -0.071 S 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.550   0.668  -0.162  0.00  0.00    +0.162 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.161  -0.038   1.128  0.00  0.00    +0.318 C 
ATOM     25  O   LIG    1       -2.620  -1.133   1.204  0.00  0.00    -0.250 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -3.515   0.613   2.255  0.00  0.00    -0.480 OA
ATOM     27  H   LIG    1       -3.197   0.037   2.981  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1       -5.074   0.656  -0.355  0.00  0.00    +0.026 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -5.617  -0.764  -0.570  0.00  0.00    +0.001 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -8.008  -0.301   0.193  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1       -7.106  -0.794  -0.927  0.00  0.00    -0.003 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 10