REMARK  Name = BDB047944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.360   0.462  -0.427  0.00  0.00    +0.060 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        0.447   1.671  -0.223  0.00  0.00    +0.111 C 
BRANCH   2   4
ATOM      3  C   LIG    1       -0.485   2.719  -2.277  0.00  0.00    +0.132 C 
ATOM      4  N   LIG    1       -0.652   1.767  -1.187  0.00  0.00    -0.304 N 
ATOM      5  C   LIG    1       -1.892   1.140  -1.052  0.00  0.00    +0.215 C 
ATOM      6  O   LIG    1       -2.799   1.319  -1.865  0.00  0.00    -0.276 OA
BRANCH   5   7
ATOM      7  C   LIG    1       -2.084   0.225   0.153  0.00  0.00    +0.096 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -3.467  -0.434   0.211  0.00  0.00    +0.009 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -4.558   0.532   0.682  0.00  0.00    +0.002 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -5.990  -0.008   0.553  0.00  0.00    +0.015 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -6.369  -1.103   1.567  0.00  0.00    +0.058 C 
ATOM     12  S   LIG    1       -5.896  -2.777   1.016  0.00  0.00    -0.090 S 
ATOM     13  S   LIG    1       -7.638  -3.242   0.039  0.00  0.00    -0.093 S 
ATOM     14  C   LIG    1       -8.576  -1.778   0.540  0.00  0.00    +0.082 C 
ATOM     15  C   LIG    1       -7.890  -1.199   1.774  0.00  0.00    +0.026 C 
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   5   7
ENDBRANCH   2   4
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  C   LIG    1        2.135   0.499  -1.742  0.00  0.00    +0.230 C 
BRANCH  16  17
ATOM     17  O   LIG    1        3.043  -0.600  -1.820  0.00  0.00    -0.490 OA
BRANCH  17  18
ATOM     18  C   LIG    1        4.286  -0.502  -1.256  0.00  0.00    +0.139 A 
ATOM     19  C   LIG    1        5.101  -1.643  -1.328  0.00  0.00    +0.083 A 
ATOM     20 CL   LIG    1        4.554  -3.094  -2.099  0.00  0.00    -0.080 Cl
ATOM     21  C   LIG    1        6.387  -1.648  -0.775  0.00  0.00    +0.027 A 
ATOM     22  C   LIG    1        6.891  -0.506  -0.140  0.00  0.00    -0.035 A 
ATOM     23  C   LIG    1        6.081   0.634  -0.073  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1        4.792   0.635  -0.621  0.00  0.00    +0.047 A 
BRANCH  22  25
ATOM     25  C   LIG    1        8.282  -0.502   0.450  0.00  0.00    +0.155 C 
BRANCH  25  26
ATOM     26  C   LIG    1        8.330  -0.395   1.962  0.00  0.00    +0.309 C 
ATOM     27  O   LIG    1        7.377  -0.203   2.702  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1        9.593  -0.509   2.446  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1       10.276  -0.657   1.765  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 13