REMARK  Name = BDB013595
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.400  -2.103   2.542  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -0.172  -1.459   1.957  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1       -0.159  -0.907   0.661  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        1.036  -0.337   0.175  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1        2.201  -0.279   0.957  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.164  -0.823   2.245  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        0.994  -1.404   2.736  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -1.369  -0.938  -0.257  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1       -1.631   0.383  -0.875  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1       -1.819   0.433  -2.540  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1       -1.958   1.819  -2.933  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1       -0.770  -0.392  -3.107  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1       -3.356  -0.368  -2.883  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1       -4.362  -0.569  -1.938  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1       -5.492  -1.313  -2.305  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -5.639  -1.816  -3.598  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -4.644  -1.594  -4.543  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1       -4.381  -0.175  -0.632  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1       -3.982   1.163  -0.311  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1       -4.621   2.248  -1.182  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1       -3.502  -0.879  -4.186  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -2.471   1.296  -0.068  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1        3.478   0.321   0.368  0.00  0.00    +0.060 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.251   1.216   1.341  0.00  0.00    -0.039 A 
ATOM     25  C   LIG    1        5.605   1.038   1.658  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        6.255   1.900   2.550  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        5.562   2.958   3.129  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        6.365   4.013   4.224  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        4.224   3.168   2.820  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        3.577   2.307   1.930  0.00  0.00    +0.005 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1        4.256  -0.741  -0.431  0.00  0.00    +0.133 C 
BRANCH  31  32
ATOM     32  C   LIG    1        4.688  -1.966   0.341  0.00  0.00    +0.306 C 
ATOM     33  O   LIG    1        5.808  -2.118   0.806  0.00  0.00    -0.251 OA
BRANCH  32  34
ATOM     34  O   LIG    1        3.738  -2.921   0.447  0.00  0.00    -0.481 OA
ATOM     35  H   LIG    1        2.866  -2.661   0.090  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  23  31
ENDBRANCH   5  23
TORSDOF 7