REMARK  Name = BDB040412
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.417  -0.236  -0.538  0.00  0.00    -0.028 A 
ATOM      2  C   LIG    1       -1.388   0.065   0.421  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1       -2.669   0.492   0.044  0.00  0.00    +0.047 A 
ATOM      4 CL   LIG    1       -3.748   0.865   1.347  0.00  0.00    -0.083 Cl
ATOM      5  C   LIG    1       -3.030   0.621  -1.315  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.032   0.329  -2.269  0.00  0.00    +0.047 A 
ATOM      7 CL   LIG    1       -2.294   0.496  -3.974  0.00  0.00    -0.083 Cl
ATOM      8  C   LIG    1       -0.752  -0.098  -1.886  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -4.424   1.067  -1.755  0.00  0.00    +0.108 C 
ATOM     10  C   LIG    1       -5.552   0.242  -1.142  0.00  0.00    +0.227 C 
ATOM     11  O   LIG    1       -5.469  -0.969  -0.945  0.00  0.00    -0.275 OA
ATOM     12  N   LIG    1       -6.728   0.907  -0.889  0.00  0.00    -0.256 N 
ATOM     13  H   LIG    1       -7.473   0.346  -0.496  0.00  0.00    +0.157 HD
ATOM     14  C   LIG    1       -7.086   2.165  -1.300  0.00  0.00    +0.219 C 
ATOM     15  O   LIG    1       -8.237   2.572  -1.167  0.00  0.00    -0.275 OA
ATOM     16  C   LIG    1       -6.022   2.973  -2.001  0.00  0.00    +0.097 C 
ATOM     17  C   LIG    1       -4.631   2.571  -1.539  0.00  0.00    +0.027 C 
ENDBRANCH   5   9
BRANCH   1  18
ATOM     18  C   LIG    1        0.950  -0.707  -0.120  0.00  0.00    +0.139 C 
BRANCH  18  20
ATOM     19  C   LIG    1        1.859  -2.767   1.050  0.00  0.00    +0.225 C 
ATOM     20  N   LIG    1        0.884  -2.055   0.411  0.00  0.00    -0.310 N 
ATOM     21  H   LIG    1        0.216  -2.674  -0.035  0.00  0.00    +0.149 HD
ATOM     22  O   LIG    1        1.738  -3.996   1.036  0.00  0.00    -0.275 OA
BRANCH  19  23
ATOM     23  C   LIG    1        3.035  -2.078   1.778  0.00  0.00    +0.083 C 
ATOM     24  C   LIG    1        2.473  -1.227   2.939  0.00  0.00    +0.027 C 
ATOM     25  C   LIG    1        3.931  -3.158   2.434  0.00  0.00    +0.027 C 
BRANCH  23  28
ATOM     26  C   LIG    1        4.843   0.725   0.177  0.00  0.00    +0.318 A 
ATOM     27  N   LIG    1        4.087   0.034   1.048  0.00  0.00    -0.199 NA
ATOM     28  C   LIG    1        3.898  -1.282   0.800  0.00  0.00    +0.062 A 
ATOM     29  C   LIG    1        4.461  -1.890  -0.312  0.00  0.00    +0.044 A 
ATOM     30  C   LIG    1        5.208  -1.087  -1.143  0.00  0.00    +0.118 A 
ATOM     31  N   LIG    1        5.407   0.223  -0.927  0.00  0.00    -0.203 NA
BRANCH  26  33
ATOM     32  C   LIG    1        4.559   2.538   1.617  0.00  0.00    +0.280 C 
ATOM     33  O   LIG    1        5.054   2.072   0.370  0.00  0.00    -0.466 OA
ENDBRANCH  26  33
ENDBRANCH  23  28
ENDBRANCH  19  23
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 6