REMARK  Name = BDB046738
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.182   0.049  -1.692  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -0.677   0.435  -0.418  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -1.328  -0.484   0.414  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -1.491  -1.761  -0.078  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -2.095  -2.882   0.505  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -2.006  -3.974  -0.388  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -1.334  -3.487  -1.531  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1       -1.002  -4.259  -2.694  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -2.423  -5.106  -0.206  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -2.697  -2.919   1.806  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -1.019  -2.137  -1.339  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1       -0.358  -1.254  -2.166  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        0.546   1.000  -2.476  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1        0.339   1.980  -2.272  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        2.217   0.775  -2.645  0.00  0.00    +0.073 S 
ATOM     16  O   LIG    1        2.736   1.994  -3.229  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.464  -0.515  -3.253  0.00  0.00    -0.150 OA
BRANCH  15  23
ATOM     18  C   LIG    1        4.176   0.548   3.095  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1        3.673   0.618   1.685  0.00  0.00    -0.015 A 
ATOM     20  C   LIG    1        3.422  -0.558   0.970  0.00  0.00    +0.128 A 
ATOM     21  F   LIG    1        3.605  -1.747   1.561  0.00  0.00    -0.205 F 
ATOM     22  C   LIG    1        2.984  -0.528  -0.348  0.00  0.00    +0.067 A 
ATOM     23  C   LIG    1        2.785   0.709  -0.963  0.00  0.00    +0.111 A 
ATOM     24  C   LIG    1        3.060   1.900  -0.281  0.00  0.00    +0.029 A 
ATOM     25  C   LIG    1        3.503   1.851   1.042  0.00  0.00    +0.008 A 
ENDBRANCH  15  23
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  26
ATOM     26  O   LIG    1       -0.407   1.728  -0.011  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -1.415   2.413   0.625  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1       -1.091   3.055   1.820  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -2.062   3.793   2.495  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -3.349   3.900   1.966  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -3.664   3.276   0.758  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -2.694   2.537   0.080  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH   2  26
TORSDOF 5