REMARK  Name = BDB046191
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.657  -0.033   1.318  0.00  0.00    +0.230 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -1.932  -0.103   1.974  0.00  0.00    -0.492 OA
BRANCH   2   8
ATOM      3  C   LIG    1       -3.969   0.221   0.751  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -4.971  -0.337  -0.070  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1       -4.941  -1.699  -0.416  0.00  0.00    +0.059 A 
ATOM      6  C   LIG    1       -3.886  -2.506   0.029  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -2.878  -1.966   0.823  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -2.912  -0.612   1.161  0.00  0.00    +0.127 A 
BRANCH   5   9
ATOM      9  C   LIG    1       -5.977  -2.359  -1.260  0.00  0.00    +0.164 C 
ATOM     10  O   LIG    1       -5.647  -3.287  -1.999  0.00  0.00    -0.292 OA
ATOM     11  C   LIG    1       -7.411  -1.907  -1.170  0.00  0.00    +0.092 C 
ENDBRANCH   5   9
BRANCH   4  12
ATOM     12  O   LIG    1       -5.982   0.438  -0.573  0.00  0.00    -0.506 OA
ATOM     13  H   LIG    1       -5.790   1.379  -0.433  0.00  0.00    +0.292 HD
ENDBRANCH   4  12
BRANCH   3  14
ATOM     14  C   LIG    1       -3.987   1.673   1.183  0.00  0.00    +0.042 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.363   4.041   0.594  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -3.331   2.588   0.148  0.00  0.00    +0.001 C 
ENDBRANCH  14  16
ENDBRANCH   3  14
ENDBRANCH   2   8
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1        0.390  -0.652   2.241  0.00  0.00    +0.052 C 
BRANCH  17  18
ATOM     18  C   LIG    1        1.779  -0.749   1.619  0.00  0.00    +0.078 C 
BRANCH  18  19
ATOM     19  S   LIG    1        2.515   0.893   1.315  0.00  0.00    -0.124 S 
BRANCH  19  20
ATOM     20  C   LIG    1        4.061   0.374   0.573  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1        5.172  -0.076   1.302  0.00  0.00    +0.055 A 
ATOM     22 CL   LIG    1        5.174  -0.174   3.030  0.00  0.00    -0.082 Cl
ATOM     23  C   LIG    1        6.343  -0.465   0.639  0.00  0.00    +0.025 A 
ATOM     24  C   LIG    1        6.428  -0.408  -0.759  0.00  0.00    -0.035 A 
ATOM     25  C   LIG    1        5.326   0.061  -1.484  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        4.156   0.447  -0.824  0.00  0.00    +0.016 A 
BRANCH  24  27
ATOM     27  C   LIG    1        7.701  -0.810  -1.468  0.00  0.00    +0.155 C 
BRANCH  27  28
ATOM     28  C   LIG    1        8.707   0.307  -1.598  0.00  0.00    +0.309 C 
ATOM     29  O   LIG    1        8.626   1.448  -1.177  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1        9.809  -0.087  -2.272  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1       10.376   0.713  -2.284  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 13