REMARK  Name = BDB046998
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.368   2.723  -0.829  0.00  0.00    +0.140 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -0.213   1.506  -1.759  0.00  0.00    +0.245 C 
ATOM      3  N   LIG    1        0.931   0.711  -1.543  0.00  0.00    -0.185 N 
ATOM      4  H   LIG    1        1.473   0.873  -0.700  0.00  0.00    +0.177 HD
ATOM      5  O   LIG    1       -0.982   1.293  -2.687  0.00  0.00    -0.273 OA
BRANCH   3   6
ATOM      6  S   LIG    1        1.146  -0.774  -2.267  0.00  0.00    +0.074 S 
ATOM      7  O   LIG    1        1.790  -0.565  -3.546  0.00  0.00    -0.150 OA
ATOM      8  O   LIG    1       -0.045  -1.581  -2.121  0.00  0.00    -0.150 OA
BRANCH   6   9
ATOM      9  C   LIG    1        2.368  -1.468  -1.170  0.00  0.00    +0.109 A 
ATOM     10  C   LIG    1        1.951  -2.082   0.014  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1        2.903  -2.615   0.883  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1        4.268  -2.535   0.575  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1        5.288  -3.144   1.492  0.00  0.00    +0.044 C 
ATOM     14  C   LIG    1        4.669  -1.939  -0.629  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1        3.722  -1.403  -1.504  0.00  0.00    +0.029 A 
ENDBRANCH   6   9
ENDBRANCH   3   6
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  C   LIG    1       -1.823   3.211  -0.715  0.00  0.00    +0.024 C 
BRANCH  16  18
ATOM     17  C   LIG    1       -3.680   4.555  -1.770  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1       -2.241   4.082  -1.907  0.00  0.00    -0.002 C 
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   1  19
ATOM     19  S   LIG    1        0.347   2.438   0.848  0.00  0.00    -0.086 S 
BRANCH  19  20
ATOM     20  C   LIG    1       -0.665   1.143   1.445  0.00  0.00    +0.136 A 
ATOM     21  S   LIG    1       -1.168   1.024   3.071  0.00  0.00    -0.061 S 
ATOM     22  C   LIG    1       -2.002  -0.439   2.700  0.00  0.00    +0.040 A 
ATOM     23  C   LIG    1       -1.818  -0.733   1.347  0.00  0.00    +0.081 A 
ATOM     24  C   LIG    1       -2.405  -1.895   0.809  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1       -3.158  -2.723   1.643  0.00  0.00    +0.043 A 
ATOM     26  C   LIG    1       -3.334  -2.417   2.990  0.00  0.00    +0.021 A 
ATOM     27 CL   LIG    1       -3.877  -4.148   0.998  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -2.759  -1.268   3.543  0.00  0.00    +0.018 A 
ATOM     29  N   LIG    1       -1.043   0.176   0.649  0.00  0.00    -0.233 NA
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 7