REMARK  Name = BDB003705
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.131  -1.205   0.068  0.00  0.00    +0.104 C 
ATOM      2  C   LIG    1        0.159  -2.485  -0.669  0.00  0.00    +0.210 C 
ATOM      3  O   LIG    1        1.310  -2.850  -0.893  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -0.983  -3.303  -1.131  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1       -2.294  -2.955  -0.814  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1       -3.360  -3.751  -1.256  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -3.109  -4.894  -2.017  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.798  -5.245  -2.336  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -2.574  -1.758  -0.002  0.00  0.00    +0.211 C 
ATOM     10  O   LIG    1       -3.707  -1.513   0.396  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -0.736  -4.454  -1.894  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -1.411  -0.900   0.329  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  15
ATOM     13  C   LIG    1        2.369   1.546  -0.208  0.00  0.00    +0.115 C 
ATOM     14  C   LIG    1        1.754   0.225  -0.669  0.00  0.00    +0.120 C 
ATOM     15  N   LIG    1        0.945  -0.354   0.430  0.00  0.00    -0.325 N 
ATOM     16  C   LIG    1        1.769  -0.769   1.593  0.00  0.00    +0.105 C 
ATOM     17  C   LIG    1        3.032   0.082   1.748  0.00  0.00    +0.020 C 
ATOM     18  C   LIG    1        2.820   1.513   1.262  0.00  0.00    +0.018 C 
BRANCH  13  19
ATOM     19  C   LIG    1        3.483   1.896  -1.171  0.00  0.00    +0.312 C 
ATOM     20  O   LIG    1        3.331   2.613  -2.151  0.00  0.00    -0.250 OA
BRANCH  19  21
ATOM     21  O   LIG    1        4.644   1.265  -0.846  0.00  0.00    -0.465 OA
BRANCH  21  23
ATOM     22  C   LIG    1        6.944   0.763  -1.246  0.00  0.00    +0.048 C 
ATOM     23  C   LIG    1        5.731   1.524  -1.744  0.00  0.00    +0.229 C 
ENDBRANCH  21  23
ENDBRANCH  19  21
ENDBRANCH  13  19
ENDBRANCH   1  15
BRANCH  12  24
ATOM     24  N   LIG    1       -1.594   0.360   0.998  0.00  0.00    -0.211 N 
ATOM     25  H   LIG    1       -0.677   0.732   1.279  0.00  0.00    +0.174 HD
BRANCH  24  26
ATOM     26  S   LIG    1       -2.273   1.536  -0.026  0.00  0.00    +0.073 S 
ATOM     27  O   LIG    1       -2.777   0.931  -1.241  0.00  0.00    -0.150 OA
ATOM     28  O   LIG    1       -1.294   2.603  -0.085  0.00  0.00    -0.150 OA
BRANCH  26  29
ATOM     29  C   LIG    1       -3.643   2.114   0.944  0.00  0.00    +0.109 A 
ATOM     30  C   LIG    1       -4.897   1.514   0.798  0.00  0.00    +0.030 A 
ATOM     31  C   LIG    1       -5.980   1.989   1.541  0.00  0.00    +0.017 A 
ATOM     32  C   LIG    1       -5.804   3.066   2.410  0.00  0.00    +0.018 A 
ATOM     33 BR   LIG    1       -7.272   3.708   3.414  0.00  0.00    -0.050 Br
ATOM     34  C   LIG    1       -4.557   3.677   2.544  0.00  0.00    +0.017 A 
ATOM     35  C   LIG    1       -3.470   3.204   1.805  0.00  0.00    +0.030 A 
ENDBRANCH  26  29
ENDBRANCH  24  26
ENDBRANCH  12  24
TORSDOF 7