REMARK  Name = BDB015550
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.592   0.618  -0.502  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1       -0.534   1.311  -0.669  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -1.645   0.570  -0.791  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.691  -0.770  -0.768  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -0.519  -1.420  -0.614  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.678  -0.750  -0.494  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -0.573  -2.904  -0.590  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -1.488  -3.531  -1.352  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -1.598  -4.912  -1.395  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -2.612  -5.494  -2.261  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -0.772  -5.754  -0.654  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -0.827  -6.981  -0.685  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1        0.229  -5.072   0.228  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1        1.096  -5.953   1.069  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1        0.296  -3.731   0.237  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        1.720   1.473  -0.403  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        1.365   2.421  -0.549  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.510   1.427   1.097  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        2.749   0.047   1.465  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        1.794   2.336   1.962  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.075   2.162   0.640  0.00  0.00    +0.188 C 
BRANCH  21  23
ATOM     22  C   LIG    1        4.803   3.067   2.910  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1        5.110   2.121   1.760  0.00  0.00    +0.021 C 
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  24
ATOM     24  O   LIG    1       -2.882   1.190  -0.936  0.00  0.00    -0.422 OA
BRANCH  24  25
ATOM     25  C   LIG    1       -2.859   2.564  -1.013  0.00  0.00    +0.153 A 
ATOM     26  C   LIG    1       -2.691   3.199  -2.254  0.00  0.00    +0.086 A 
ATOM     27 CL   LIG    1       -2.487   2.295  -3.711  0.00  0.00    -0.080 Cl
ATOM     28  C   LIG    1       -2.688   4.589  -2.332  0.00  0.00    +0.062 A 
ATOM     29  C   LIG    1       -2.862   5.333  -1.172  0.00  0.00    +0.125 A 
ATOM     30  F   LIG    1       -2.852   6.670  -1.242  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1       -3.051   4.716   0.063  0.00  0.00    +0.045 A 
ATOM     32  C   LIG    1       -3.070   3.319   0.156  0.00  0.00    -0.004 A 
ATOM     33  C   LIG    1       -3.260   2.658   1.492  0.00  0.00    +0.048 C 
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 7