REMARK  Name = BDB013589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.651  -0.888   3.126  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1        0.407  -0.663   2.079  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1        0.391   0.472   1.244  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        1.393   0.618   0.267  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1        2.395  -0.347   0.089  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.405  -1.461   0.936  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        1.426  -1.613   1.920  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -0.711   1.514   1.319  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1       -1.987   1.058   0.691  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1       -3.317   2.010   1.139  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1       -3.226   2.226   2.570  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1       -3.385   3.135   0.230  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1       -4.757   1.010   0.878  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1       -4.825  -0.052  -0.024  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1       -5.981  -0.846  -0.050  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -7.068  -0.569   0.780  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -7.008   0.503   1.661  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1       -3.874  -0.465  -0.910  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1       -3.129   0.583  -1.534  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1       -2.834   0.126  -2.963  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1       -5.855   1.285   1.716  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -1.817   0.792  -0.774  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1        3.403  -0.185  -1.047  0.00  0.00    +0.060 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.842  -0.154  -0.529  0.00  0.00    -0.037 A 
ATOM     25  C   LIG    1        5.324   1.030   0.057  0.00  0.00    +0.042 A 
ATOM     26  C   LIG    1        6.623   1.094   0.551  0.00  0.00    +0.124 A 
ATOM     27  F   LIG    1        7.062   2.234   1.102  0.00  0.00    -0.205 F 
ATOM     28  C   LIG    1        7.469  -0.003   0.483  0.00  0.00    +0.038 A 
ATOM     29  C   LIG    1        7.008  -1.187  -0.085  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1        5.703  -1.264  -0.585  0.00  0.00    +0.004 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1        3.152  -1.222  -2.160  0.00  0.00    +0.133 C 
BRANCH  31  32
ATOM     32  C   LIG    1        1.838  -1.000  -2.863  0.00  0.00    +0.306 C 
ATOM     33  O   LIG    1        1.183   0.026  -2.923  0.00  0.00    -0.251 OA
BRANCH  32  34
ATOM     34  O   LIG    1        1.434  -2.107  -3.520  0.00  0.00    -0.481 OA
ATOM     35  H   LIG    1        0.591  -1.847  -3.947  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  23  31
ENDBRANCH   5  23
TORSDOF 7