REMARK  Name = BDB015719
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.453  -0.236   0.610  0.00  0.00    +0.081 A 
ATOM      2  N   LIG    1       -1.967   1.009   0.578  0.00  0.00    -0.194 NA
ATOM      3  C   LIG    1       -1.539   1.820  -0.405  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -0.658   1.489  -1.355  0.00  0.00    -0.178 NA
ATOM      5  C   LIG    1       -0.166   0.252  -1.265  0.00  0.00    +0.145 A 
ATOM      6  C   LIG    1       -0.549  -0.678  -0.331  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   1  13
ATOM      7  C   LIG    1       -0.603  -3.682   3.980  0.00  0.00    +0.152 C 
ATOM      8  N   LIG    1       -1.568  -2.791   3.356  0.00  0.00    -0.318 N 
ATOM      9  C   LIG    1       -2.883  -2.786   3.816  0.00  0.00    +0.251 A 
ATOM     10  O   LIG    1       -3.321  -3.495   4.717  0.00  0.00    -0.268 OA
ATOM     11  C   LIG    1       -3.796  -1.829   3.140  0.00  0.00    +0.071 A 
ATOM     12  C   LIG    1       -3.346  -1.049   2.150  0.00  0.00    +0.017 A 
ATOM     13  C   LIG    1       -1.964  -1.111   1.694  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1       -1.136  -1.965   2.328  0.00  0.00    +0.098 A 
ENDBRANCH   1  13
BRANCH   5  15
ATOM     15  N   LIG    1        0.718  -0.030  -2.339  0.00  0.00    -0.204 N 
ATOM     16  H   LIG    1        0.768   0.834  -2.886  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.290  -0.475  -1.885  0.00  0.00    +0.044 S 
ATOM     18  O   LIG    1        3.001   0.753  -1.611  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.217  -1.545  -0.913  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        2.870  -1.164  -3.429  0.00  0.00    +0.189 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.270  -1.754  -3.316  0.00  0.00    +0.028 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.348  -0.710  -3.330  0.00  0.00    -0.009 C 
ATOM     23  C   LIG    1        5.777  -0.068  -4.624  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        6.696  -1.029  -3.923  0.00  0.00    +0.004 C 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   5  15
BRANCH   3  25
ATOM     25  O   LIG    1       -2.059   3.105  -0.512  0.00  0.00    -0.419 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.862   3.502   0.528  0.00  0.00    +0.185 A 
ATOM     27  C   LIG    1       -4.252   3.397   0.450  0.00  0.00    +0.086 A 
ATOM     28 CL   LIG    1       -5.026   2.733  -0.942  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -5.046   3.832   1.516  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -4.452   4.381   2.655  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -3.064   4.501   2.727  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -2.280   4.066   1.662  0.00  0.00    +0.167 A 
ATOM     33  F   LIG    1       -0.948   4.197   1.741  0.00  0.00    -0.202 F 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8