REMARK  Name = BDB009597
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.420  -2.024   0.093  0.00  0.00    +0.085 C 
ATOM      2  C   LIG    1        1.808  -0.726   0.779  0.00  0.00    +0.220 C 
ATOM      3  O   LIG    1        2.995  -0.470   0.985  0.00  0.00    -0.275 OA
ATOM      4  N   LIG    1        0.775   0.098   1.206  0.00  0.00    -0.293 N 
ATOM      5  C   LIG    1       -0.630  -0.033   0.743  0.00  0.00    +0.114 C 
ATOM      6  C   LIG    1       -0.961  -1.358  -0.005  0.00  0.00    +0.045 C 
ATOM      7  C   LIG    1        0.239  -1.808  -0.843  0.00  0.00    +0.023 C 
ENDROOT
BRANCH   5   8
ATOM      8  C   LIG    1       -1.620   0.155   1.895  0.00  0.00    -0.026 A 
ATOM      9  C   LIG    1       -2.719   1.017   1.746  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1       -3.651   1.164   2.776  0.00  0.00    +0.020 A 
ATOM     11  C   LIG    1       -3.486   0.462   3.967  0.00  0.00    +0.041 A 
ATOM     12 CL   LIG    1       -4.635   0.644   5.234  0.00  0.00    -0.084 Cl
ATOM     13  C   LIG    1       -2.399  -0.394   4.135  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -1.474  -0.553   3.101  0.00  0.00    +0.007 A 
ENDBRANCH   5   8
BRANCH   6  15
ATOM     15  C   LIG    1       -2.222  -1.252  -0.856  0.00  0.00    -0.041 A 
ATOM     16  C   LIG    1       -2.272  -0.467  -2.020  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -3.450  -0.377  -2.762  0.00  0.00    +0.041 A 
ATOM     18 CL   LIG    1       -3.489   0.595  -4.183  0.00  0.00    -0.084 Cl
ATOM     19  C   LIG    1       -4.594  -1.059  -2.360  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -4.561  -1.838  -1.204  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -3.384  -1.933  -0.458  0.00  0.00    +0.004 A 
ENDBRANCH   6  15
BRANCH   1  22
ATOM     22  C   LIG    1        2.623  -2.669  -0.610  0.00  0.00    +0.110 C 
BRANCH  22  25
ATOM     23  N   LIG    1        4.062  -0.861  -1.445  0.00  0.00    -0.190 N 
ATOM     24  H   LIG    1        4.230  -0.632  -0.459  0.00  0.00    +0.176 HD
ATOM     25  C   LIG    1        3.138  -1.855  -1.778  0.00  0.00    +0.232 C 
ATOM     26  O   LIG    1        2.720  -2.024  -2.913  0.00  0.00    -0.274 OA
BRANCH  23  28
ATOM     27  C   LIG    1        3.605   1.153  -3.150  0.00  0.00    +0.218 C 
ATOM     28  S   LIG    1        4.886   0.092  -2.517  0.00  0.00    +0.042 S 
ATOM     29  O   LIG    1        5.406  -0.725  -3.587  0.00  0.00    -0.155 OA
ATOM     30  O   LIG    1        5.772   0.907  -1.712  0.00  0.00    -0.155 OA
ENDBRANCH  23  28
ENDBRANCH  22  25
ENDBRANCH   1  22
BRANCH   4  31
ATOM     31  C   LIG    1        1.165   1.368   1.831  0.00  0.00    +0.112 C 
BRANCH  31  32
ATOM     32  C   LIG    1        1.435   2.416   0.792  0.00  0.00    +0.006 C 
ATOM     33  C   LIG    1        0.357   3.365   0.330  0.00  0.00    +0.005 C 
ATOM     34  C   LIG    1        1.478   3.869   1.194  0.00  0.00    +0.005 C 
ENDBRANCH  31  32
ENDBRANCH   4  31
TORSDOF 7