REMARK  Name = BDB039838
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.108   0.639   2.480  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.301   2.025   2.437  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.113   2.584   1.701  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.831  -0.104   3.128  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        3.719  -2.584  -0.783  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        2.595  -2.562   0.065  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.158  -1.331   0.562  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.768  -0.120   0.291  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.016   0.859   0.992  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.985   0.195   1.639  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.899  -0.120  -0.533  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.083  -1.147   1.374  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.352  -1.350  -1.049  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        3.588  -5.047  -0.964  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        4.231  -3.780  -1.312  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        4.808  -3.722  -2.658  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.601   2.796   3.131  0.00  0.00    +0.081 S 
ATOM     18  O   LIG    1       -1.631   4.112   2.521  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.442   2.655   4.561  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.035   1.943   2.575  0.00  0.00    +0.185 A 
ATOM     21  C   LIG    1       -3.163   1.517   1.243  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.323   0.831   0.858  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -5.339   0.580   1.783  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1       -5.208   1.020   3.096  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.059   1.702   3.486  0.00  0.00    +0.154 A 
ATOM     26  F   LIG    1       -3.998   2.141   4.749  0.00  0.00    -0.203 F 
BRANCH  21  27
ATOM     27  O   LIG    1       -2.138   1.806   0.373  0.00  0.00    -0.487 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -2.181   1.318  -0.988  0.00  0.00    +0.174 C 
ATOM     29  C   LIG    1       -0.952   1.714  -1.847  0.00  0.00    +0.045 C 
ATOM     30  C   LIG    1       -1.766   2.915  -2.358  0.00  0.00    +0.007 C 
ATOM     31  C   LIG    1       -3.038   2.127  -1.995  0.00  0.00    +0.045 C 
ENDBRANCH  27  28
ENDBRANCH  21  27
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6