REMARK  Name = BDB061839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.649  -1.370   1.796  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        1.181  -0.327   2.570  0.00  0.00    +0.023 A 
ATOM      3  C   LIG    1        2.539   0.020   2.424  0.00  0.00    +0.001 A 
ATOM      4  C   LIG    1        3.368   0.996   3.042  0.00  0.00    +0.027 A 
ATOM      5  C   LIG    1        4.628   0.874   2.506  0.00  0.00    +0.087 A 
ATOM      6  N   LIG    1        4.599  -0.134   1.573  0.00  0.00    -0.342 N 
ATOM      7  C   LIG    1        3.333  -0.688   1.514  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1        2.815  -1.745   0.748  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        1.465  -2.075   0.909  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1  12
ATOM     10  N   LIG    1       -1.668  -0.771   2.244  0.00  0.00    -0.307 N 
ATOM     11  H   LIG    1       -1.359   0.189   2.177  0.00  0.00    +0.149 HD
ATOM     12  C   LIG    1       -0.780  -1.772   1.911  0.00  0.00    +0.244 C 
ATOM     13  O   LIG    1       -1.114  -2.929   1.680  0.00  0.00    -0.270 OA
BRANCH  10  14
ATOM     14  C   LIG    1       -3.095  -0.998   2.234  0.00  0.00    +0.139 C 
BRANCH  14  18
ATOM     15  C   LIG    1       -4.812   0.459  -1.465  0.00  0.00    -0.027 A 
ATOM     16  C   LIG    1       -4.856   1.242  -0.302  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1       -4.310   0.772   0.895  0.00  0.00    +0.005 A 
ATOM     18  C   LIG    1       -3.710  -0.492   0.954  0.00  0.00    -0.030 A 
ATOM     19  C   LIG    1       -3.650  -1.267  -0.211  0.00  0.00    +0.005 A 
ATOM     20  C   LIG    1       -4.194  -0.797  -1.408  0.00  0.00    +0.005 A 
BRANCH  15  21
ATOM     21  C   LIG    1       -5.402   0.972  -2.750  0.00  0.00    +0.200 C 
BRANCH  21  23
ATOM     22  C   LIG    1       -7.884   0.093  -1.677  0.00  0.00    +0.194 C 
ATOM     23  S   LIG    1       -6.915   0.108  -3.169  0.00  0.00    -0.030 S 
ATOM     24  O   LIG    1       -7.628   0.941  -4.123  0.00  0.00    -0.174 OA
ATOM     25  O   LIG    1       -6.599  -1.267  -3.510  0.00  0.00    -0.174 OA
ENDBRANCH  21  23
ENDBRANCH  15  21
ENDBRANCH  14  18
ENDBRANCH  10  14
ENDBRANCH   1  12
BRANCH   6  26
ATOM     26  C   LIG    1        5.764  -0.571   0.812  0.00  0.00    +0.157 C 
BRANCH  26  27
ATOM     27  C   LIG    1        6.066   0.363  -0.334  0.00  0.00    -0.025 A 
ATOM     28  C   LIG    1        5.263   0.370  -1.484  0.00  0.00    +0.043 A 
ATOM     29  C   LIG    1        5.551   1.241  -2.530  0.00  0.00    +0.124 A 
ATOM     30  F   LIG    1        4.777   1.237  -3.623  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1        6.630   2.114  -2.460  0.00  0.00    +0.038 A 
ATOM     32  C   LIG    1        7.434   2.119  -1.323  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1        7.154   1.249  -0.265  0.00  0.00    +0.005 A 
ENDBRANCH  26  27
ENDBRANCH   6  26
TORSDOF 7