REMARK  Name = BDB048717
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.087   0.537   0.491  0.00  0.00    +0.011 C 
ATOM      2  C   LIG    1       -1.410   0.562   0.736  0.00  0.00    -0.007 C 
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.597   0.322  -0.828  0.00  0.00    +0.256 C 
BRANCH   3   4
ATOM      4  O   LIG    1        1.431  -0.833  -0.755  0.00  0.00    -0.488 OA
BRANCH   4  10
ATOM      5  C   LIG    1        5.709  -3.079  -0.601  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        4.908  -1.827  -0.375  0.00  0.00    -0.005 A 
ATOM      7  C   LIG    1        5.521  -0.654   0.097  0.00  0.00    +0.124 A 
ATOM      8  C   LIG    1        4.742   0.488   0.299  0.00  0.00    +0.049 A 
ATOM      9  C   LIG    1        3.367   0.474   0.026  0.00  0.00    +0.049 A 
ATOM     10  C   LIG    1        2.755  -0.679  -0.456  0.00  0.00    +0.121 A 
ATOM     11  C   LIG    1        3.530  -1.826  -0.645  0.00  0.00    +0.052 A 
BRANCH   7  12
ATOM     12  O   LIG    1        6.867  -0.746   0.330  0.00  0.00    -0.481 OA
BRANCH  12  13
ATOM     13  C   LIG    1        7.573   0.422   0.713  0.00  0.00    +0.349 C 
BRANCH  13  14
ATOM     14  C   LIG    1        7.787   1.444  -0.390  0.00  0.00    +0.343 C 
ATOM     15  O   LIG    1        7.590   2.646  -0.298  0.00  0.00    -0.247 OA
BRANCH  14  16
ATOM     16  O   LIG    1        8.268   0.915  -1.532  0.00  0.00    -0.478 OA
ATOM     17  H   LIG    1        8.334   1.674  -2.148  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       -2.531   0.327  -0.254  0.00  0.00    +0.117 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.949   1.611  -0.958  0.00  0.00    -0.029 A 
ATOM     20  C   LIG    1       -3.438   2.717  -0.239  0.00  0.00    +0.006 A 
ATOM     21  C   LIG    1       -3.816   3.889  -0.900  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1       -3.710   3.965  -2.286  0.00  0.00    +0.018 A 
ATOM     23 BR   LIG    1       -4.220   5.549  -3.181  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1       -3.231   2.881  -3.018  0.00  0.00    +0.015 A 
ATOM     25  C   LIG    1       -2.854   1.709  -2.357  0.00  0.00    +0.006 A 
ENDBRANCH  18  19
BRANCH  18  26
ATOM     26  C   LIG    1       -3.675  -0.303   0.435  0.00  0.00    -0.083 C 
ATOM     27  C   LIG    1       -4.607  -0.810   1.000  0.00  0.00    -0.046 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -5.716  -1.405   1.676  0.00  0.00    +0.113 A 
ATOM     29  N   LIG    1       -5.458  -1.816   2.937  0.00  0.00    -0.247 NA
ATOM     30  C   LIG    1       -6.485  -2.384   3.606  0.00  0.00    +0.112 A 
ATOM     31  C   LIG    1       -7.753  -2.556   3.073  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -7.987  -2.119   1.773  0.00  0.00    +0.004 A 
ATOM     33  C   LIG    1       -6.950  -1.531   1.056  0.00  0.00    +0.037 A 
ENDBRANCH  27  28
ENDBRANCH  18  26
ENDBRANCH   2  18
TORSDOF 11