REMARK  Name = BDB015672
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.648   1.033  -1.136  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.189  -0.015  -1.820  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -1.067  -0.373  -1.538  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.857   0.218  -0.626  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.335   1.254   0.057  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.064   1.724  -0.185  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.235   1.877   1.056  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -1.759   2.249   2.261  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -2.568   2.826   3.230  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -1.968   3.196   4.503  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -3.929   3.047   3.033  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -4.689   3.559   3.849  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -4.467   2.611   1.718  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -3.657   2.060   0.806  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        1.983   1.380  -1.453  0.00  0.00    -0.203 N 
ATOM     16  H   LIG    1        2.122   2.371  -1.651  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.142   0.880  -0.340  0.00  0.00    +0.047 S 
ATOM     18  O   LIG    1        3.951   2.065  -0.141  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.499   0.233   0.784  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.121  -0.329  -1.272  0.00  0.00    +0.148 C 
ATOM     21  C   LIG    1        3.229  -1.374  -1.940  0.00  0.00    +0.033 C 
BRANCH  20  22
ATOM     22  C   LIG    1        5.148  -1.035  -0.366  0.00  0.00    +0.027 C 
BRANCH  22  24
ATOM     23  C   LIG    1        7.327  -0.903   0.894  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        6.249  -0.114   0.164  0.00  0.00    -0.001 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  25
ATOM     25  O   LIG    1       -1.541  -1.460  -2.266  0.00  0.00    -0.422 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.857  -1.800  -2.051  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -3.886  -1.143  -2.740  0.00  0.00    +0.084 A 
ATOM     28 CL   LIG    1       -3.559   0.123  -3.869  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -5.214  -1.514  -2.528  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -5.515  -2.546  -1.639  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -4.489  -3.215  -0.968  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1       -3.149  -2.862  -1.177  0.00  0.00    -0.007 A 
ATOM     33  C   LIG    1       -2.058  -3.584  -0.439  0.00  0.00    +0.047 C 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8