REMARK  Name = BDB012593
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.225   1.359  -0.334  0.00  0.00    +0.067 A 
ATOM      2  C   LIG    1        1.886   0.920  -0.355  0.00  0.00    +0.072 A 
ATOM      3  C   LIG    1        0.529   1.400  -0.332  0.00  0.00    +0.254 C 
ATOM      4  N   LIG    1       -0.300   0.233  -0.405  0.00  0.00    -0.253 N 
ATOM      5  C   LIG    1        0.515  -1.024  -0.452  0.00  0.00    +0.159 C 
ATOM      6  O   LIG    1        0.192   2.571  -0.275  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1        1.873  -0.442  -0.419  0.00  0.00    +0.057 A 
ATOM      8  N   LIG    1        3.141  -0.910  -0.434  0.00  0.00    -0.350 N 
ATOM      9  C   LIG    1        3.558  -2.290  -0.499  0.00  0.00    +0.148 C 
ATOM     10  C   LIG    1        3.985   0.183  -0.379  0.00  0.00    +0.099 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -1.694   0.258  -0.481  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -2.429   1.359  -0.221  0.00  0.00    +0.118 A 
ATOM     13  N   LIG    1       -3.816   1.322  -0.318  0.00  0.00    -0.280 N 
ATOM     14  C   LIG    1       -4.523   0.192  -0.684  0.00  0.00    +0.164 A 
ATOM     15  N   LIG    1       -5.809   0.466  -0.717  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1       -5.967   1.783  -0.362  0.00  0.00    -0.128 NA
ATOM     17  C   LIG    1       -3.793  -1.006  -0.961  0.00  0.00    -0.004 A 
ATOM     18  C   LIG    1       -4.478  -2.288  -1.359  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -4.774   2.291  -0.111  0.00  0.00    +0.204 A 
ATOM     20  C   LIG    1       -2.442  -0.952  -0.860  0.00  0.00    +0.032 A 
BRANCH  19  21
ATOM     21  C   LIG    1       -4.449   3.673   0.305  0.00  0.00    +0.408 C 
ATOM     22  F   LIG    1       -3.625   3.681   1.389  0.00  0.00    -0.201 F 
ATOM     23  F   LIG    1       -5.557   4.371   0.676  0.00  0.00    -0.201 F 
ENDBRANCH  19  21
ENDBRANCH   4  11
BRANCH   5  24
ATOM     24  C   LIG    1        0.266  -1.972   0.710  0.00  0.00    -0.021 A 
ATOM     25  C   LIG    1        0.169  -3.355   0.472  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -0.045  -4.246   1.527  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -0.158  -3.765   2.829  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1       -0.417  -4.865   4.126  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1       -0.058  -2.401   3.087  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        0.156  -1.509   2.033  0.00  0.00    +0.007 A 
ENDBRANCH   5  24
BRANCH   1  34
ATOM     31  C   LIG    1        5.604   4.170   0.307  0.00  0.00    +0.128 C 
ATOM     32  N   LIG    1        5.027   2.866   0.104  0.00  0.00    -0.314 N 
ATOM     33  H   LIG    1        5.468   2.072   0.543  0.00  0.00    +0.149 HD
ATOM     34  C   LIG    1        3.715   2.733  -0.304  0.00  0.00    +0.246 C 
ATOM     35  O   LIG    1        3.016   3.692  -0.605  0.00  0.00    -0.270 OA
ENDBRANCH   1  34
TORSDOF 4