REMARK  Name = BDB049611
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.778   1.441   2.565  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -1.737   0.154   1.821  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1       -0.735  -0.788   1.970  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1       -1.001  -1.882   1.176  0.00  0.00    +0.148 A 
ATOM      5  C   LIG    1       -2.174  -1.631   0.467  0.00  0.00    +0.062 A 
ATOM      6  C   LIG    1       -2.632  -2.641  -0.399  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -1.875  -3.808  -0.497  0.00  0.00    +0.060 A 
ATOM      8  C   LIG    1       -0.720  -3.923   0.259  0.00  0.00    +0.215 A 
ATOM      9  F   LIG    1       -0.011  -5.058   0.141  0.00  0.00    -0.184 F 
ATOM     10  N   LIG    1       -0.239  -2.994   1.111  0.00  0.00    -0.201 NA
ATOM     11  C   LIG    1       -2.606  -0.336   0.863  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        0.422  -0.696   2.861  0.00  0.00    +0.160 C 
BRANCH  12  13
ATOM     13  C   LIG    1        1.506   0.198   2.303  0.00  0.00    -0.006 A 
ATOM     14  C   LIG    1        1.999   1.320   2.983  0.00  0.00    +0.046 A 
ATOM     15 CL   LIG    1        1.417   1.792   4.539  0.00  0.00    -0.083 Cl
ATOM     16  C   LIG    1        3.002   2.111   2.413  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1        3.545   1.788   1.165  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1        3.094   0.663   0.485  0.00  0.00    +0.122 A 
ATOM     19  C   LIG    1        2.083  -0.119   1.056  0.00  0.00    +0.052 A 
BRANCH  18  20
ATOM     20  O   LIG    1        3.527   0.223  -0.733  0.00  0.00    -0.478 OA
BRANCH  20  21
ATOM     21  C   LIG    1        4.717   0.781  -1.281  0.00  0.00    +0.278 C 
ATOM     22  C   LIG    1        5.223  -0.231  -2.307  0.00  0.00    +0.064 C 
BRANCH  21  23
ATOM     23  C   LIG    1        4.517   2.134  -1.982  0.00  0.00    +0.346 C 
ATOM     24  O   LIG    1        3.439   2.668  -2.197  0.00  0.00    -0.247 OA
BRANCH  23  25
ATOM     25  O   LIG    1        5.684   2.736  -2.332  0.00  0.00    -0.478 OA
ATOM     26  H   LIG    1        6.491   2.236  -2.109  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH  12  13
ENDBRANCH   3  12
BRANCH  11  27
ATOM     27  O   LIG    1       -3.699   0.364   0.477  0.00  0.00    -0.454 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.136   0.324  -0.823  0.00  0.00    +0.129 A 
ATOM     29  C   LIG    1       -5.501   0.132  -1.037  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1       -6.003   0.110  -2.339  0.00  0.00    +0.023 A 
ATOM     31  C   LIG    1       -5.138   0.298  -3.417  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1       -5.758   0.268  -5.022  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1       -3.777   0.514  -3.205  0.00  0.00    +0.023 A 
ATOM     34  C   LIG    1       -3.274   0.536  -1.903  0.00  0.00    +0.048 A 
ENDBRANCH  27  28
ENDBRANCH  11  27
TORSDOF 8