REMARK  Name = BDB039745
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.863  -1.826  -1.224  0.00  0.00    +0.270 C 
ATOM      2  N   LIG    1       -1.839  -2.168  -0.282  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -1.746  -1.910   0.693  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.073  -1.880  -2.426  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.559   0.656   0.878  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        3.756   0.539  -0.272  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1        2.545  -0.192  -0.252  0.00  0.00    +0.022 A 
ATOM      8  C   LIG    1        2.089  -0.816   0.903  0.00  0.00    -0.010 A 
ATOM      9  C   LIG    1        0.842  -1.489   0.679  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.369  -1.348  -0.613  0.00  0.00    +0.076 A 
ATOM     11  C   LIG    1        2.876  -0.698   2.065  0.00  0.00    +0.011 A 
ATOM     12  S   LIG    1        1.464  -0.442  -1.566  0.00  0.00    -0.084 S 
ATOM     13  C   LIG    1        4.077   0.031   2.036  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.342   1.787  -0.403  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.751   1.394   0.876  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.700   1.211   1.975  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -3.376  -2.649  -0.667  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -4.116  -2.660   0.577  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.271  -3.855  -1.460  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -4.063  -1.349  -1.672  0.00  0.00    +0.116 A 
ATOM     21  C   LIG    1       -3.999   0.012  -1.303  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -4.595   0.950  -2.172  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -5.222   0.557  -3.357  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -5.267  -0.787  -3.707  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.690  -1.739  -2.869  0.00  0.00    +0.029 A 
BRANCH  21  26
ATOM     26  C   LIG    1       -3.334   0.525  -0.096  0.00  0.00    -0.015 A 
ATOM     27  C   LIG    1       -3.891   0.354   1.180  0.00  0.00    +0.028 A 
ATOM     28  C   LIG    1       -3.230   0.838   2.310  0.00  0.00    +0.042 A 
ATOM     29 CL   LIG    1       -3.918   0.600   3.869  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1       -2.014   1.507   2.190  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -1.459   1.707   0.928  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -2.119   1.227  -0.205  0.00  0.00    +0.008 A 
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5