REMARK  Name = BDB045008
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.335  -1.336   0.168  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -0.397  -2.715   0.429  0.00  0.00    +0.129 A 
ATOM      3  C   LIG    1        0.771  -3.453   0.640  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        2.016  -2.823   0.593  0.00  0.00    +0.031 A 
ATOM      5  C   LIG    1        2.104  -1.449   0.335  0.00  0.00    +0.068 A 
ATOM      6  C   LIG    1        0.929  -0.713   0.124  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   5   7
ATOM      7  N   LIG    1        3.378  -0.823   0.290  0.00  0.00    -0.219 N 
ATOM      8  N   LIG    1        4.521  -1.527   0.493  0.00  0.00    -0.060 NA
ATOM      9  N   LIG    1        5.549  -0.695   0.395  0.00  0.00    -0.129 NA
ATOM     10  C   LIG    1        5.058   0.550   0.127  0.00  0.00    +0.113 A 
ATOM     11  C   LIG    1        3.687   0.496   0.056  0.00  0.00    +0.144 A 
BRANCH  10  12
ATOM     12  C   LIG    1        5.949   1.696  -0.040  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1        5.557   2.990  -0.311  0.00  0.00    +0.055 A 
ATOM     14  S   LIG    1        6.890   4.059  -0.437  0.00  0.00    -0.104 S 
ATOM     15  C   LIG    1        8.001   2.795  -0.129  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1        7.369   1.586   0.066  0.00  0.00    +0.018 A 
ENDBRANCH  10  12
ENDBRANCH   5   7
BRANCH   1  18
ATOM     17  O   LIG    1       -1.339   0.736  -0.292  0.00  0.00    -0.270 OA
ATOM     18  C   LIG    1       -1.532  -0.456  -0.072  0.00  0.00    +0.252 C 
ATOM     19  N   LIG    1       -2.764  -1.074  -0.024  0.00  0.00    -0.281 N 
ATOM     20  H   LIG    1       -2.743  -2.073   0.169  0.00  0.00    +0.155 HD
BRANCH  19  21
ATOM     21  C   LIG    1       -4.037  -0.501  -0.207  0.00  0.00    +0.034 A 
ATOM     22  C   LIG    1       -4.255   0.852  -0.476  0.00  0.00    +0.035 A 
ATOM     23  C   LIG    1       -5.558   1.356  -0.647  0.00  0.00    +0.057 A 
ATOM     24  C   LIG    1       -6.647   0.478  -0.552  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1       -6.439  -0.872  -0.283  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.141  -1.357  -0.111  0.00  0.00    +0.023 A 
BRANCH  23  27
ATOM     27  C   LIG    1       -5.761   2.819  -0.951  0.00  0.00    +0.417 C 
ATOM     28  F   LIG    1       -5.056   3.638  -0.122  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1       -5.380   3.146  -2.217  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -7.061   3.217  -0.842  0.00  0.00    -0.166 F 
ENDBRANCH  23  27
ENDBRANCH  19  21
ENDBRANCH   1  18
BRANCH   2  31
ATOM     31  O   LIG    1       -1.601  -3.369   0.482  0.00  0.00    -0.506 OA
ATOM     32  H   LIG    1       -1.438  -4.311   0.672  0.00  0.00    +0.292 HD
ENDBRANCH   2  31
TORSDOF 6