REMARK  Name = BDB015549
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.342  -0.056   0.629  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.933  -1.323   0.701  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.347  -1.524   0.368  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.210  -0.569  -0.016  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -0.750   0.698  -0.049  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.545   1.011   0.295  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -1.716   1.748  -0.461  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -3.014   1.593  -0.139  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -3.980   2.526  -0.481  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -5.355   2.271  -0.078  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -3.682   3.692  -1.183  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -4.510   4.548  -1.486  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -2.247   3.865  -1.577  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -1.909   5.088  -2.369  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -1.348   2.931  -1.224  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        2.694   0.075   1.040  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        2.992  -0.869   1.302  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.752   0.666  -0.136  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        4.170  -0.461  -0.938  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        3.170   1.841  -0.752  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        5.131   1.226   0.857  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.651   0.241   1.900  0.00  0.00    +0.024 C 
BRANCH  22  24
ATOM     23  C   LIG    1        7.003  -1.827   2.389  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        6.340  -0.988   1.307  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  25
ATOM     25  O   LIG    1       -0.766  -2.849   0.432  0.00  0.00    -0.422 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.099  -3.070   0.168  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -3.059  -2.926   1.182  0.00  0.00    +0.086 A 
ATOM     28 CL   LIG    1       -2.621  -2.461   2.786  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -4.404  -3.165   0.908  0.00  0.00    +0.062 A 
ATOM     30  C   LIG    1       -4.775  -3.556  -0.371  0.00  0.00    +0.125 A 
ATOM     31  F   LIG    1       -6.068  -3.781  -0.639  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -3.831  -3.725  -1.381  0.00  0.00    +0.045 A 
ATOM     33  C   LIG    1       -2.473  -3.499  -1.119  0.00  0.00    -0.004 A 
ATOM     34  C   LIG    1       -1.458  -3.668  -2.212  0.00  0.00    +0.048 C 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8