REMARK  Name = BDB004496
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.684  -0.338  -0.386  0.00  0.00    +0.192 C 
ATOM      2  N   LIG    1        0.253   0.627  -0.956  0.00  0.00    -0.257 N 
ATOM      3  C   LIG    1        0.413   0.470  -2.318  0.00  0.00    +0.250 C 
ATOM      4  O   LIG    1        1.112   1.115  -3.076  0.00  0.00    -0.270 OA
ATOM      5  C   LIG    1       -0.460  -0.634  -2.734  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1       -0.657  -1.156  -3.998  0.00  0.00    +0.013 A 
ATOM      7  C   LIG    1       -1.564  -2.209  -4.123  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.245  -2.707  -2.996  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.031  -2.161  -1.726  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -1.129  -1.114  -1.607  0.00  0.00    +0.019 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -0.006  -1.270   0.635  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -0.516  -1.425   1.938  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1        0.111  -2.264   2.864  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        1.256  -2.967   2.500  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1        2.033  -3.989   3.644  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        1.775  -2.845   1.216  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        1.147  -2.007   0.290  0.00  0.00    +0.010 A 
ENDBRANCH   1  11
BRANCH   1  18
ATOM     18  O   LIG    1       -1.756   0.364   0.247  0.00  0.00    -0.343 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -2.600   1.153  -0.585  0.00  0.00    +0.196 C 
BRANCH  19  21
ATOM     20  C   LIG    1       -3.440   2.115   1.592  0.00  0.00    +0.012 C 
ATOM     21  C   LIG    1       -3.488   2.056   0.248  0.00  0.00    -0.026 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.432   2.891  -0.585  0.00  0.00    +0.188 C 
BRANCH  22  23
ATOM     23  O   LIG    1       -5.243   3.730   0.223  0.00  0.00    -0.391 OA
ATOM     24  H   LIG    1       -5.813   4.236  -0.379  0.00  0.00    +0.210 HD
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH   1  18
BRANCH   2  25
ATOM     25  C   LIG    1        0.878   1.687  -0.186  0.00  0.00    +0.146 C 
BRANCH  25  26
ATOM     26  C   LIG    1        2.161   1.259   0.486  0.00  0.00    -0.030 A 
ATOM     27  C   LIG    1        2.222   1.125   1.882  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1        3.396   0.695   2.505  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        4.521   0.402   1.726  0.00  0.00    +0.126 A 
ATOM     30  C   LIG    1        4.481   0.542   0.333  0.00  0.00    +0.033 A 
ATOM     31  C   LIG    1        3.303   0.972  -0.280  0.00  0.00    +0.007 A 
BRANCH  29  32
ATOM     32  N   LIG    1        5.754  -0.059   2.374  0.00  0.00    +0.056 N 
ATOM     33  O   LIG    1        5.793  -0.048   3.613  0.00  0.00    -0.126 OA
ATOM     34  O   LIG    1        6.685  -0.431   1.646  0.00  0.00    -0.126 OA
ENDBRANCH  29  32
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 9