REMARK  Name = BDB015621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.506  -0.494  -0.204  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1       -0.462  -1.400  -0.347  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -1.683  -0.909  -0.610  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.995   0.391  -0.679  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -0.989   1.268  -0.501  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.300   0.863  -0.220  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -1.365   2.701  -0.574  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -0.555   3.585  -1.191  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -0.867   4.934  -1.289  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1        0.068   5.814  -1.971  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -2.044   5.468  -0.768  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -2.366   6.651  -0.814  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -2.958   4.494  -0.117  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -2.624   3.200  -0.040  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        1.720  -1.125   0.154  0.00  0.00    -0.198 N 
ATOM     16  H   LIG    1        1.645  -2.137   0.032  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.180  -0.545  -0.455  0.00  0.00    +0.109 S 
ATOM     18  O   LIG    1        2.900   0.368  -1.547  0.00  0.00    -0.149 OA
ATOM     19  O   LIG    1        3.972  -1.738  -0.692  0.00  0.00    -0.149 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.891   0.377   0.991  0.00  0.00    +0.379 C 
ATOM     21  F   LIG    1        4.975   1.115   0.613  0.00  0.00    -0.179 F 
ATOM     22  F   LIG    1        2.978   1.269   1.485  0.00  0.00    -0.179 F 
BRANCH  20  24
ATOM     23  C   LIG    1        4.860   0.151   3.309  0.00  0.00    +0.012 C 
ATOM     24  C   LIG    1        4.299  -0.586   2.101  0.00  0.00    +0.099 C 
ENDBRANCH  20  24
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  25
ATOM     25  O   LIG    1       -2.756  -1.776  -0.785  0.00  0.00    -0.422 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.446  -3.115  -0.856  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -2.001  -3.685  -2.057  0.00  0.00    +0.084 A 
ATOM     28 CL   LIG    1       -1.806  -2.745  -3.492  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -1.713  -5.049  -2.115  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -1.883  -5.845  -0.983  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -2.351  -5.284   0.206  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1       -2.653  -3.916   0.281  0.00  0.00    -0.007 A 
ATOM     33  C   LIG    1       -3.153  -3.325   1.568  0.00  0.00    +0.047 C 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 7