REMARK  Name = BDB046186
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.232  -1.342  -0.963  0.00  0.00    +0.230 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -1.469  -1.664  -1.614  0.00  0.00    -0.492 OA
BRANCH   2  11
ATOM      3  C   LIG    1       -3.663  -1.291  -0.765  0.00  0.00    +0.040 A 
ATOM      4  C   LIG    1       -4.665  -0.335  -0.550  0.00  0.00    +0.174 A 
ATOM      5  C   LIG    1       -4.569   1.007  -0.872  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1       -5.816   1.548  -0.466  0.00  0.00    +0.091 A 
ATOM      7  N   LIG    1       -6.610   0.609   0.066  0.00  0.00    -0.082 NA
ATOM      8  C   LIG    1       -3.391   1.481  -1.469  0.00  0.00    +0.017 A 
ATOM      9  C   LIG    1       -2.355   0.569  -1.704  0.00  0.00    +0.047 A 
ATOM     10  O   LIG    1       -5.886  -0.570   0.007  0.00  0.00    -0.354 OA
ATOM     11  C   LIG    1       -2.481  -0.778  -1.336  0.00  0.00    +0.127 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -6.289   2.956  -0.567  0.00  0.00    +0.056 C 
ATOM     13  C   LIG    1       -5.867   3.795   0.630  0.00  0.00    +0.010 C 
ENDBRANCH   6  12
BRANCH   3  14
ATOM     14  C   LIG    1       -3.826  -2.742  -0.400  0.00  0.00    +0.042 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.869  -2.492   2.141  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -3.181  -3.120   0.937  0.00  0.00    +0.001 C 
ENDBRANCH  14  16
ENDBRANCH   3  14
ENDBRANCH   2  11
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1        0.866  -1.266  -2.021  0.00  0.00    +0.052 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.216  -0.810  -1.474  0.00  0.00    +0.078 C 
BRANCH  18  19
ATOM     19  S   LIG    1        2.938  -2.024  -0.318  0.00  0.00    -0.124 S 
BRANCH  19  20
ATOM     20  C   LIG    1        4.412  -1.119   0.146  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1        5.578  -1.062  -0.633  0.00  0.00    +0.055 A 
ATOM     22 CL   LIG    1        5.727  -1.888  -2.147  0.00  0.00    -0.082 Cl
ATOM     23  C   LIG    1        6.686  -0.323  -0.197  0.00  0.00    +0.025 A 
ATOM     24  C   LIG    1        6.654   0.360   1.027  0.00  0.00    -0.035 A 
ATOM     25  C   LIG    1        5.492   0.299   1.805  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        4.386  -0.437   1.370  0.00  0.00    +0.016 A 
BRANCH  24  27
ATOM     27  C   LIG    1        7.840   1.175   1.483  0.00  0.00    +0.155 C 
BRANCH  27  28
ATOM     28  C   LIG    1        7.772   2.638   1.093  0.00  0.00    +0.309 C 
ATOM     29  O   LIG    1        6.861   3.176   0.483  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1        8.862   3.333   1.503  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1        9.527   2.800   1.980  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 12