REMARK  Name = BDB047488
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.815  -0.351   0.135  0.00  0.00    +0.033 C 
ATOM      2  C   LIG    1       -3.361  -0.367   0.542  0.00  0.00    -0.039 A 
ATOM      3  C   LIG    1       -2.667  -1.356  -0.168  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -1.320  -1.614   0.055  0.00  0.00    +0.050 A 
ATOM      5  C   LIG    1       -0.634  -0.858   1.011  0.00  0.00    +0.135 A 
ATOM      6  C   LIG    1       -1.337   0.137   1.726  0.00  0.00    +0.060 A 
ATOM      7 BR   LIG    1       -0.469   1.199   3.047  0.00  0.00    -0.047 Br
ATOM      8  C   LIG    1       -3.575  -2.078  -1.116  0.00  0.00    +0.036 C 
ATOM      9  C   LIG    1       -2.700   0.379   1.502  0.00  0.00    +0.023 A 
ATOM     10  C   LIG    1       -4.727  -1.075  -1.233  0.00  0.00    +0.013 C 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -5.576   0.987   0.047  0.00  0.00    +0.105 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -7.316   0.601   1.892  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1       -6.164   1.464   1.393  0.00  0.00    +0.012 C 
ENDBRANCH  11  13
BRANCH  11  14
ATOM     14  C   LIG    1       -4.737   2.102  -0.545  0.00  0.00    +0.308 C 
ATOM     15  O   LIG    1       -4.092   2.939   0.064  0.00  0.00    -0.251 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -4.771   2.124  -1.892  0.00  0.00    -0.480 OA
ATOM     17  H   LIG    1       -4.196   2.883  -2.127  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   1  11
BRANCH   5  18
ATOM     18  O   LIG    1        0.695  -0.999   1.309  0.00  0.00    -0.490 OA
BRANCH  18  19
ATOM     19  C   LIG    1        1.458  -2.040   0.694  0.00  0.00    +0.235 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.011  -1.610  -0.665  0.00  0.00    +0.100 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.157  -0.669  -0.542  0.00  0.00    +0.086 A 
ATOM     22  C   LIG    1        3.164   0.696  -0.350  0.00  0.00    +0.126 A 
ATOM     23  C   LIG    1        2.134   1.735  -0.185  0.00  0.00    +0.088 C 
ATOM     24  O   LIG    1        4.467   1.105  -0.302  0.00  0.00    -0.440 OA
ATOM     25  C   LIG    1        5.194  -0.045  -0.470  0.00  0.00    +0.228 A 
ATOM     26  N   LIG    1        4.453  -1.129  -0.621  0.00  0.00    -0.214 NA
BRANCH  25  27
ATOM     27  C   LIG    1        6.648   0.085  -0.462  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        7.447  -1.054  -0.642  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        8.842  -0.961  -0.640  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        9.456   0.276  -0.456  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        8.678   1.418  -0.276  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        7.283   1.323  -0.279  0.00  0.00    +0.013 A 
ENDBRANCH  25  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   5  18
TORSDOF 9