REMARK  Name = BDB000731
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.059  -1.508   1.103  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1       -1.057  -0.612   1.152  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -2.120  -0.833   0.363  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1       -2.181  -1.908  -0.491  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1       -1.106  -2.755  -0.448  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -1.050  -4.148  -1.449  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -0.037  -2.600   0.340  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1       -3.142   0.126   0.413  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1       -2.889   0.806   1.127  0.00  0.00    +0.154 HD
BRANCH   8  10
ATOM     10  C   LIG    1       -4.544  -0.072   0.387  0.00  0.00    +0.036 A 
ATOM     11  C   LIG    1       -5.390   0.983  -0.032  0.00  0.00    -0.026 A 
ATOM     12  C   LIG    1       -4.794   2.287  -0.507  0.00  0.00    +0.046 C 
ATOM     13  C   LIG    1       -6.795   0.824   0.036  0.00  0.00    -0.046 A 
ATOM     14  C   LIG    1       -7.742   1.919  -0.379  0.00  0.00    +0.044 C 
ATOM     15  C   LIG    1       -7.332  -0.393   0.483  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1       -6.499  -1.428   0.893  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -5.117  -1.263   0.859  0.00  0.00    +0.023 A 
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  18
ATOM     18  S   LIG    1        1.342  -1.204   2.142  0.00  0.00    -0.071 S 
BRANCH  18  19
ATOM     19  C   LIG    1        2.505  -0.503   0.903  0.00  0.00    +0.162 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.810   0.569   0.081  0.00  0.00    +0.318 C 
ATOM     21  O   LIG    1        1.321   0.444  -1.030  0.00  0.00    -0.250 OA
BRANCH  20  22
ATOM     22  O   LIG    1        1.754   1.760   0.714  0.00  0.00    -0.480 OA
ATOM     23  H   LIG    1        1.240   2.330   0.103  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  19  20
BRANCH  19  24
ATOM     24  C   LIG    1        3.130  -1.601   0.031  0.00  0.00    +0.026 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.287  -1.135  -0.869  0.00  0.00    +0.002 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.525  -0.643  -0.111  0.00  0.00    +0.000 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.637   0.885  -0.090  0.00  0.00    -0.000 C 
BRANCH  27  29
ATOM     28  C   LIG    1        8.163   0.995   0.263  0.00  0.00    +0.004 C 
ATOM     29  C   LIG    1        6.790   1.396   0.777  0.00  0.00    -0.003 C 
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  19  24
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 11