REMARK  Name = BDB003024
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.711  -1.273  -1.185  0.00  0.00    +0.123 C 
ATOM      2  C   LIG    1       -0.523  -2.740  -0.918  0.00  0.00    +0.212 C 
ATOM      3  O   LIG    1        0.546  -3.175  -0.494  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -1.650  -3.643  -1.153  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1       -2.822  -3.149  -1.699  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -3.892  -4.022  -1.947  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -3.780  -5.379  -1.640  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.599  -5.872  -1.089  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -2.951  -1.721  -2.030  0.00  0.00    +0.213 C 
ATOM     10  O   LIG    1       -3.924  -1.371  -2.694  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -1.532  -5.006  -0.847  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -1.901  -0.738  -1.558  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1  15
ATOM     13  N   LIG    1        2.144   0.483  -0.086  0.00  0.00    -0.338 N 
ATOM     14  C   LIG    1        1.200  -0.462   0.072  0.00  0.00    +0.181 A 
ATOM     15  N   LIG    1        0.388  -0.434  -0.997  0.00  0.00    -0.302 N 
ATOM     16  C   LIG    1        0.813   0.575  -1.851  0.00  0.00    +0.110 A 
ATOM     17  C   LIG    1        1.893   1.169  -1.262  0.00  0.00    +0.105 A 
BRANCH  13  18
ATOM     18  C   LIG    1        3.155   0.808   0.911  0.00  0.00    +0.122 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.419  -0.015   0.686  0.00  0.00    +0.022 C 
BRANCH  19  20
ATOM     20  C   LIG    1        5.476   0.180   1.774  0.00  0.00    +0.001 C 
BRANCH  20  22
ATOM     21  C   LIG    1        7.176   1.711   2.830  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1        6.055   1.595   1.809  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  13  18
ENDBRANCH   1  15
BRANCH  12  23
ATOM     23  N   LIG    1       -2.413   0.534  -1.578  0.00  0.00    -0.092 NA
BRANCH  23  24
ATOM     24  S   LIG    1       -1.921   1.501  -0.403  0.00  0.00    +0.092 S 
ATOM     25  O   LIG    1       -1.555   0.838   0.852  0.00  0.00    -0.148 OA
ATOM     26  O   LIG    1       -0.979   2.539  -0.822  0.00  0.00    -0.148 OA
BRANCH  24  27
ATOM     27  C   LIG    1       -3.380   2.461   0.069  0.00  0.00    +0.110 A 
ATOM     28  C   LIG    1       -3.634   3.681  -0.561  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1       -4.754   4.424  -0.185  0.00  0.00    +0.017 A 
ATOM     30  C   LIG    1       -5.600   3.942   0.815  0.00  0.00    +0.018 A 
ATOM     31 BR   LIG    1       -7.116   4.953   1.323  0.00  0.00    -0.050 Br
ATOM     32  C   LIG    1       -5.339   2.725   1.448  0.00  0.00    +0.017 A 
ATOM     33  C   LIG    1       -4.220   1.979   1.076  0.00  0.00    +0.030 A 
ENDBRANCH  24  27
ENDBRANCH  23  24
ENDBRANCH  12  23
TORSDOF 8