REMARK  Name = BDB006687
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.833   1.275   1.830  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1       -3.279   0.221   0.948  0.00  0.00    +0.066 A 
ATOM      3  C   LIG    1       -1.945  -0.041   0.622  0.00  0.00    +0.030 A 
ATOM      4  C   LIG    1       -0.552   0.389   0.848  0.00  0.00    +0.146 C 
ATOM      5  N   LIG    1        0.199  -0.591  -0.018  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1       -0.697  -1.487  -0.678  0.00  0.00    +0.270 C 
ATOM      7  O   LIG    1       -0.472  -2.403  -1.448  0.00  0.00    -0.268 OA
ATOM      8  C   LIG    1       -1.983  -1.098  -0.232  0.00  0.00    +0.130 A 
ATOM      9  N   LIG    1       -3.272  -1.458  -0.393  0.00  0.00    -0.251 N 
ATOM     10  N   LIG    1       -4.099  -0.634   0.305  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   5  11
ATOM     11  C   LIG    1        1.594  -0.614  -0.086  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1        2.370   0.217   0.644  0.00  0.00    +0.118 A 
ATOM     13  N   LIG    1        3.757   0.161   0.535  0.00  0.00    -0.285 N 
ATOM     14  C   LIG    1        4.427  -0.721  -0.290  0.00  0.00    +0.164 A 
ATOM     15  N   LIG    1        5.723  -0.538  -0.168  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1        5.924   0.475   0.739  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1        3.652  -1.621  -1.085  0.00  0.00    -0.004 A 
ATOM     18  C   LIG    1        4.288  -2.615  -2.022  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1        4.746   0.895   1.154  0.00  0.00    +0.135 A 
ATOM     20  C   LIG    1        4.495   1.980   2.127  0.00  0.00    +0.088 C 
ATOM     21  C   LIG    1        2.301  -1.551  -0.973  0.00  0.00    +0.032 A 
ENDBRANCH   5  11
BRANCH   4  22
ATOM     22  C   LIG    1       -0.484   1.837   0.404  0.00  0.00    -0.022 A 
ATOM     23  C   LIG    1       -0.412   2.211  -0.951  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.350   3.557  -1.320  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.364   4.546  -0.340  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -0.288   6.203  -0.794  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -0.440   4.200   1.006  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.500   2.854   1.377  0.00  0.00    +0.007 A 
ENDBRANCH   4  22
BRANCH   9  29
ATOM     29  C   LIG    1       -3.750  -2.490  -1.315  0.00  0.00    +0.159 C 
ATOM     30  C   LIG    1       -3.212  -3.888  -1.007  0.00  0.00    +0.189 C 
ATOM     31  O   LIG    1       -4.555  -4.438  -1.019  0.00  0.00    -0.375 OA
ATOM     32  C   LIG    1       -5.101  -3.094  -0.925  0.00  0.00    +0.189 C 
ENDBRANCH   9  29
TORSDOF 3