REMARK  Name = BDB048711
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.789   2.166  -1.883  0.00  0.00    -0.019 C 
ATOM      2  C   LIG    1       -1.947   1.891  -1.253  0.00  0.00    -0.010 C 
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.589   1.739  -1.477  0.00  0.00    +0.101 C 
BRANCH   3   4
ATOM      4  S   LIG    1        1.134   0.392  -2.571  0.00  0.00    -0.121 S 
BRANCH   4  10
ATOM      5  C   LIG    1        5.963   1.399  -0.655  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        4.855   0.404  -0.867  0.00  0.00    -0.008 A 
ATOM      7  C   LIG    1        4.983  -0.927  -0.431  0.00  0.00    +0.124 A 
ATOM      8  C   LIG    1        3.941  -1.828  -0.657  0.00  0.00    +0.047 A 
ATOM      9  C   LIG    1        2.775  -1.413  -1.310  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1        2.632  -0.092  -1.736  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        3.679   0.808  -1.523  0.00  0.00    +0.021 A 
BRANCH   7  12
ATOM     12  O   LIG    1        6.163  -1.234   0.196  0.00  0.00    -0.481 OA
BRANCH  12  13
ATOM     13  C   LIG    1        6.333  -2.582   0.643  0.00  0.00    +0.349 C 
BRANCH  13  14
ATOM     14  C   LIG    1        7.699  -2.703   1.300  0.00  0.00    +0.343 C 
ATOM     15  O   LIG    1        8.128  -3.734   1.798  0.00  0.00    -0.247 OA
BRANCH  14  16
ATOM     16  O   LIG    1        8.408  -1.548   1.284  0.00  0.00    -0.478 OA
ATOM     17  H   LIG    1        7.880  -0.849   0.838  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   7  12
ENDBRANCH   4  10
ENDBRANCH   3   4
ENDBRANCH   1   3
BRANCH   2  18
ATOM     18  C   LIG    1       -2.142   1.022  -0.029  0.00  0.00    +0.117 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.310   1.859   1.232  0.00  0.00    -0.029 A 
ATOM     20  C   LIG    1       -3.426   2.695   1.418  0.00  0.00    +0.006 A 
ATOM     21  C   LIG    1       -3.559   3.463   2.577  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1       -2.576   3.404   3.561  0.00  0.00    +0.018 A 
ATOM     23 BR   LIG    1       -2.754   4.444   5.130  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1       -1.462   2.585   3.398  0.00  0.00    +0.015 A 
ATOM     25  C   LIG    1       -1.329   1.816   2.238  0.00  0.00    +0.006 A 
ENDBRANCH  18  19
BRANCH  18  26
ATOM     26  C   LIG    1       -3.292   0.121  -0.250  0.00  0.00    -0.085 C 
ATOM     27  C   LIG    1       -4.226  -0.614  -0.425  0.00  0.00    -0.065 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.341  -1.485  -0.631  0.00  0.00    +0.025 A 
ATOM     29  C   LIG    1       -5.524  -2.107  -1.868  0.00  0.00    +0.017 A 
ATOM     30  C   LIG    1       -6.614  -2.957  -2.068  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -7.521  -3.184  -1.033  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.340  -2.563   0.203  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.250  -1.713   0.405  0.00  0.00    +0.017 A 
ENDBRANCH  27  28
ENDBRANCH  18  26
ENDBRANCH   2  18
TORSDOF 11