REMARK  Name = BDB054828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.874   0.130   1.074  0.00  0.00    -0.288 N 
ATOM      2  C   LIG    1        0.230   0.483   0.133  0.00  0.00    +0.114 C 
ATOM      3  C   LIG    1        0.709  -0.786  -0.627  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1        0.960  -1.970   0.343  0.00  0.00    +0.026 C 
ATOM      5  C   LIG    1        0.669  -1.710   1.845  0.00  0.00    +0.055 C 
ATOM      6  C   LIG    1        1.772  -0.910   2.570  0.00  0.00    +0.021 C 
ATOM      7  C   LIG    1       -0.667  -0.953   1.950  0.00  0.00    +0.223 C 
ATOM      8  O   LIG    1       -1.514  -1.306   2.773  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   9
ATOM      9  C   LIG    1        0.105   1.760  -0.696  0.00  0.00    -0.026 A 
ATOM     10  C   LIG    1        0.461   2.992  -0.109  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        0.409   4.183  -0.838  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        0.011   4.160  -2.170  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1       -0.057   5.623  -3.070  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1       -0.330   2.956  -2.778  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -0.278   1.765  -2.046  0.00  0.00    +0.007 A 
ENDBRANCH   2   9
BRANCH   3  16
ATOM     16  C   LIG    1        1.935  -0.597  -1.518  0.00  0.00    -0.041 A 
ATOM     17  C   LIG    1        1.903  -1.064  -2.843  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1        3.010  -0.904  -3.677  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1        2.943  -1.470  -5.301  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1        4.167  -0.291  -3.206  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1        4.218   0.162  -1.889  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        3.111   0.008  -1.050  0.00  0.00    +0.004 A 
ENDBRANCH   3  16
BRANCH   1  23
ATOM     23  C   LIG    1       -2.299   0.586   0.950  0.00  0.00    +0.105 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -3.873   2.563   1.375  0.00  0.00    +0.006 C 
ATOM     25  C   LIG    1       -2.484   2.117   0.924  0.00  0.00    +0.022 C 
ENDBRANCH  23  25
BRANCH  23  26
ATOM     26  C   LIG    1       -3.127  -0.166  -0.141  0.00  0.00    +0.132 C 
ATOM     27  C   LIG    1       -3.135  -1.683   0.012  0.00  0.00    +0.039 C 
BRANCH  26  28
ATOM     28  O   LIG    1       -2.686   0.124  -1.464  0.00  0.00    -0.390 OA
ATOM     29  H   LIG    1       -2.888   1.061  -1.637  0.00  0.00    +0.210 HD
ENDBRANCH  26  28
ENDBRANCH  23  26
ENDBRANCH   1  23
BRANCH   5  30
ATOM     30  C   LIG    1        0.476  -3.077   2.571  0.00  0.00    +0.136 C 
BRANCH  30  31
ATOM     31  C   LIG    1        1.678  -3.995   2.577  0.00  0.00    +0.306 C 
ATOM     32  O   LIG    1        2.796  -3.708   2.183  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        1.389  -5.209   3.101  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1        0.464  -5.300   3.400  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH   5  30
TORSDOF 9