REMARK  Name = BDB058641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.607   1.385  -0.932  0.00  0.00    +0.136 A 
ATOM      2  S   LIG    1        0.629   2.563  -0.826  0.00  0.00    -0.061 S 
ATOM      3  C   LIG    1        1.773   1.324  -0.478  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.117   0.094  -0.471  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        1.866  -1.062  -0.191  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        3.243  -0.959   0.060  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        3.908   0.269   0.012  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        3.152   1.430  -0.226  0.00  0.00    +0.040 A 
ATOM      9  N   LIG    1       -0.240   0.141  -0.737  0.00  0.00    -0.233 NA
ENDROOT
BRANCH   7  10
ATOM     10  N   LIG    1        5.264   0.424   0.323  0.00  0.00    -0.340 N 
ATOM     11  H   LIG    1        5.658   1.264  -0.095  0.00  0.00    +0.146 HD
BRANCH  10  12
ATOM     12  C   LIG    1        6.164  -0.717   0.240  0.00  0.00    +0.137 C 
BRANCH  12  13
ATOM     13  C   LIG    1        7.576  -0.248   0.504  0.00  0.00    -0.028 A 
ATOM     14  C   LIG    1        8.510  -0.154  -0.538  0.00  0.00    +0.025 A 
ATOM     15  C   LIG    1        9.807   0.294  -0.280  0.00  0.00    +0.043 A 
ATOM     16 CL   LIG    1       10.941   0.399  -1.571  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       10.192   0.659   1.007  0.00  0.00    +0.040 A 
ATOM     18  C   LIG    1        9.265   0.576   2.042  0.00  0.00    +0.043 A 
ATOM     19 CL   LIG    1        9.725   1.030   3.637  0.00  0.00    -0.083 Cl
ATOM     20  C   LIG    1        7.965   0.129   1.799  0.00  0.00    +0.025 A 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   1  21
ATOM     21  S   LIG    1       -2.266   1.809  -1.298  0.00  0.00    -0.084 S 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.127   0.255  -0.834  0.00  0.00    +0.161 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.938  -0.013   0.651  0.00  0.00    +0.318 C 
ATOM     24  O   LIG    1       -2.912   0.801   1.561  0.00  0.00    -0.250 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -2.844  -1.332   0.933  0.00  0.00    -0.480 OA
ATOM     26  H   LIG    1       -2.701  -1.350   1.902  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
BRANCH  22  27
ATOM     27  C   LIG    1       -4.618   0.405  -1.171  0.00  0.00    +0.026 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.382  -0.921  -1.050  0.00  0.00    +0.002 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -6.826  -0.838  -1.558  0.00  0.00    +0.000 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -7.723   0.184  -0.853  0.00  0.00    -0.000 C 
BRANCH  30  32
ATOM     31  C   LIG    1       -8.855   0.903   1.280  0.00  0.00    +0.004 C 
ATOM     32  C   LIG    1       -7.866  -0.065   0.649  0.00  0.00    -0.003 C 
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 12