REMARK  Name = BDB015469
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.403   0.721   0.900  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        1.244   2.012   0.604  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1        0.011   2.357   0.217  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.032   1.518   0.108  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -0.822   0.230   0.439  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.403  -0.219   0.879  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.010  -0.656   0.342  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -1.879  -1.926  -0.085  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -2.964  -2.782  -0.201  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -2.722  -4.140  -0.667  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.267  -2.390   0.100  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -5.248  -3.126   0.015  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -4.434  -0.970   0.546  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -5.825  -0.514   0.849  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -3.352  -0.182   0.646  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        2.722   0.452   1.351  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        3.212   1.350   1.321  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.586  -0.667   0.417  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        2.774  -1.849   0.217  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        4.145   0.072  -0.693  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.894  -1.075   1.561  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.761  -2.251   1.116  0.00  0.00    +0.024 C 
BRANCH  22  24
ATOM     23  C   LIG    1        6.156  -2.586  -1.376  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        6.663  -1.955  -0.087  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  25
ATOM     25  O   LIG    1       -0.147   3.704  -0.093  0.00  0.00    -0.422 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -1.431   4.108  -0.369  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1       -2.341   4.422   0.647  0.00  0.00    +0.083 A 
ATOM     28 CL   LIG    1       -1.916   4.300   2.315  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -3.626   4.856   0.316  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -3.995   4.990  -1.025  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -3.079   4.697  -2.036  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -1.793   4.263  -1.710  0.00  0.00    +0.048 A 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8