REMARK  Name = BDB059582
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.635   1.593  -0.454  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1       -1.596   0.786   0.175  0.00  0.00    +0.018 A 
ATOM      3  C   LIG    1       -1.754  -0.580  -0.149  0.00  0.00    -0.025 A 
ATOM      4  C   LIG    1       -0.891  -1.085  -1.146  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        0.084  -0.292  -1.760  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1        0.216   1.046  -1.415  0.00  0.00    +0.037 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -1.530   5.116   0.576  0.00  0.00    +0.128 C 
ATOM      8  N   LIG    1       -1.585   3.699   0.313  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1       -2.491   3.300   0.106  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1       -0.453   3.021  -0.086  0.00  0.00    +0.244 C 
ATOM     11  O   LIG    1        0.658   3.531  -0.175  0.00  0.00    -0.270 OA
ENDBRANCH   1  10
BRANCH   3  12
ATOM     12  C   LIG    1       -2.850  -1.504   0.579  0.00  0.00    +0.082 C 
ATOM     13  C   LIG    1       -2.490  -3.015   0.806  0.00  0.00    +0.026 C 
ATOM     14  C   LIG    1       -3.166  -2.928   2.187  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -2.915  -1.410   2.146  0.00  0.00    +0.026 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -4.144  -1.297  -0.073  0.00  0.00    +0.074 C 
ATOM     17  N   LIG    1       -5.173  -1.118  -0.580  0.00  0.00    -0.196 NA
ENDBRANCH  12  16
ENDBRANCH   3  12
BRANCH   5  18
ATOM     18  N   LIG    1        1.006  -0.872  -2.677  0.00  0.00    -0.216 N 
ATOM     19  H   LIG    1        1.398  -0.260  -3.395  0.00  0.00    +0.174 HD
BRANCH  18  20
ATOM     20  S   LIG    1        2.156  -1.961  -2.081  0.00  0.00    +0.076 S 
ATOM     21  O   LIG    1        1.488  -3.075  -1.444  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        3.120  -2.168  -3.144  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1        2.985  -1.025  -0.826  0.00  0.00    +0.152 A 
ATOM     24  C   LIG    1        4.086  -0.223  -1.140  0.00  0.00    +0.162 A 
ATOM     25  C   LIG    1        4.668   0.551  -0.126  0.00  0.00    +0.085 A 
ATOM     26 CL   LIG    1        6.017   1.582  -0.448  0.00  0.00    -0.080 Cl
ATOM     27  C   LIG    1        4.174   0.504   1.180  0.00  0.00    +0.039 A 
ATOM     28  C   LIG    1        3.098  -0.327   1.480  0.00  0.00    +0.021 A 
ATOM     29 BR   LIG    1        2.418  -0.391   3.242  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        2.505  -1.103   0.489  0.00  0.00    +0.048 A 
BRANCH  24  31
ATOM     31  O   LIG    1        4.612  -0.140  -2.402  0.00  0.00    -0.503 OA
ATOM     32  H   LIG    1        4.402  -0.946  -2.923  0.00  0.00    +0.292 HD
ENDBRANCH  24  31
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   5  18
TORSDOF 7