REMARK  Name = BDB018616
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.490  -2.044   1.216  0.00  0.00    +0.032 C 
ATOM      2  C   LIG    1       -3.010  -0.800   0.495  0.00  0.00    +0.105 C 
ATOM      3  N   LIG    1       -3.856  -1.165  -0.628  0.00  0.00    -0.304 N 
ATOM      4  C   LIG    1       -3.408  -1.195  -1.925  0.00  0.00    +0.152 A 
ATOM      5  N   LIG    1       -4.400  -1.561  -2.707  0.00  0.00    -0.132 NA
ATOM      6  N   LIG    1       -5.504  -1.770  -1.916  0.00  0.00    -0.127 NA
ATOM      7  C   LIG    1       -2.028  -0.813  -2.328  0.00  0.00    +0.184 C 
ATOM      8  N   LIG    1       -1.179  -0.493  -1.174  0.00  0.00    -0.288 N 
ATOM      9  C   LIG    1        0.170  -0.290  -1.469  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1        0.629  -0.388  -2.606  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1       -5.177  -1.523  -0.660  0.00  0.00    +0.190 A 
ATOM     12  C   LIG    1       -1.854   0.085  -0.003  0.00  0.00    +0.133 C 
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1        1.114   0.091  -0.404  0.00  0.00    +0.072 A 
ATOM     14  C   LIG    1        1.290  -0.705   0.725  0.00  0.00    +0.135 A 
ATOM     15  F   LIG    1        0.571  -1.821   0.900  0.00  0.00    -0.205 F 
ATOM     16  C   LIG    1        2.222  -0.352   1.696  0.00  0.00    +0.039 A 
ATOM     17  C   LIG    1        3.002   0.794   1.525  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        2.860   1.590   0.377  0.00  0.00    -0.041 A 
ATOM     19  C   LIG    1        1.910   1.228  -0.590  0.00  0.00    +0.020 A 
BRANCH  18  20
ATOM     20  C   LIG    1        3.738   2.804   0.176  0.00  0.00    +0.092 C 
BRANCH  20  21
ATOM     21  C   LIG    1        5.198   2.434  -0.019  0.00  0.00    +0.066 A 
ATOM     22  N   LIG    1        6.024   2.622   0.967  0.00  0.00    -0.176 NA
ATOM     23  N   LIG    1        7.327   2.269   0.754  0.00  0.00    -0.243 N 
ATOM     24  H   LIG    1        7.973   2.419   1.522  0.00  0.00    +0.192 HD
ATOM     25  C   LIG    1        7.837   1.732  -0.401  0.00  0.00    +0.265 A 
ATOM     26  O   LIG    1        9.017   1.433  -0.541  0.00  0.00    -0.266 OA
ATOM     27  C   LIG    1        6.871   1.530  -1.497  0.00  0.00    +0.073 A 
ATOM     28  C   LIG    1        5.590   1.866  -1.333  0.00  0.00    +0.031 A 
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH   9  13
BRANCH  11  29
ATOM     29  C   LIG    1       -6.068  -1.621   0.461  0.00  0.00    +0.145 A 
ATOM     30  S   LIG    1       -7.697  -2.151   0.280  0.00  0.00    -0.073 S 
ATOM     31  C   LIG    1       -7.941  -1.964   1.964  0.00  0.00    +0.067 A 
ATOM     32  C   LIG    1       -6.781  -1.512   2.552  0.00  0.00    +0.119 A 
ATOM     33  N   LIG    1       -5.715  -1.314   1.695  0.00  0.00    -0.244 NA
ENDBRANCH  11  29
TORSDOF 4