REMARK  Name = BDB046737
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.670   0.838  -0.442  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -0.555   1.554  -0.475  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -1.679   1.032  -1.130  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -1.545  -0.217  -1.697  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -2.476  -0.998  -2.392  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -1.867  -2.212  -2.780  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -0.536  -2.147  -2.309  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        0.456  -3.171  -2.472  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -2.383  -3.130  -3.395  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -3.838  -0.630  -2.650  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -0.342  -0.928  -1.648  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1        0.783  -0.424  -1.031  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        1.784   1.383   0.275  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1        1.819   2.405   0.304  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        2.043   0.792   1.848  0.00  0.00    +0.073 S 
ATOM     16  O   LIG    1        0.776   0.392   2.415  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.878   1.773   2.509  0.00  0.00    -0.150 OA
BRANCH  15  20
ATOM     18  C   LIG    1        1.336  -2.346   2.349  0.00  0.00    +0.046 C 
ATOM     19  C   LIG    1        2.676  -1.964   1.788  0.00  0.00    -0.022 A 
ATOM     20  C   LIG    1        3.079  -0.636   1.542  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1        4.363  -0.365   1.033  0.00  0.00    +0.030 A 
ATOM     22  C   LIG    1        5.247  -1.405   0.749  0.00  0.00    +0.022 A 
ATOM     23  C   LIG    1        4.853  -2.719   0.977  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1        5.934  -4.008   0.622  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1        3.586  -2.998   1.491  0.00  0.00    +0.025 A 
ENDBRANCH  15  20
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  26
ATOM     26  O   LIG    1       -0.557   2.815   0.093  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -1.668   3.176   0.819  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1       -2.274   4.392   0.501  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -3.387   4.821   1.225  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -3.879   4.044   2.273  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -3.255   2.840   2.605  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -2.143   2.407   1.883  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH   2  26
TORSDOF 5