REMARK  Name = BDB052379
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.297  -1.406   0.235  0.00  0.00    -0.027 A 
ATOM      2  C   LIG    1       -1.663  -0.279   0.781  0.00  0.00    +0.050 A 
ATOM      3  C   LIG    1       -0.393   0.115   0.352  0.00  0.00    +0.121 A 
ATOM      4  C   LIG    1        0.264  -0.642  -0.618  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -0.350  -1.773  -1.160  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -1.624  -2.154  -0.738  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.679  -1.798   0.697  0.00  0.00    +0.147 C 
BRANCH   7   9
ATOM      8  C   LIG    1       -5.604  -0.420   1.323  0.00  0.00    +0.403 C 
ATOM      9  N   LIG    1       -4.715  -0.833   0.348  0.00  0.00    -0.252 N 
ATOM     10  O   LIG    1       -5.585  -0.819   2.482  0.00  0.00    -0.226 OA
BRANCH   8  12
ATOM     11  C   LIG    1       -7.419   0.968   1.836  0.00  0.00    +0.282 C 
ATOM     12  O   LIG    1       -6.522   0.464   0.846  0.00  0.00    -0.454 OA
ENDBRANCH   8  12
BRANCH   9  13
ATOM     13  C   LIG    1       -4.801  -0.339  -1.026  0.00  0.00    +0.231 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -4.098   1.010  -1.214  0.00  0.00    +0.322 C 
ATOM     15  O   LIG    1       -4.035   1.896  -0.373  0.00  0.00    -0.249 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -3.578   1.175  -2.457  0.00  0.00    -0.480 OA
ATOM     17  H   LIG    1       -3.650   0.395  -3.036  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   9  13
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   3  18
ATOM     18  O   LIG    1        0.098   1.229   0.973  0.00  0.00    -0.486 OA
BRANCH  18  19
ATOM     19  C   LIG    1        1.212   1.896   0.366  0.00  0.00    +0.285 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.536   1.353   0.808  0.00  0.00    +0.086 A 
ATOM     21  N   LIG    1        3.523   1.119  -0.141  0.00  0.00    -0.241 NA
ATOM     22  C   LIG    1        4.615   0.632   0.420  0.00  0.00    +0.109 A 
ATOM     23  S   LIG    1        4.505   0.449   2.132  0.00  0.00    -0.075 S 
ATOM     24  C   LIG    1        2.905   1.044   2.102  0.00  0.00    +0.074 A 
BRANCH  22  25
ATOM     25  C   LIG    1        5.839   0.287  -0.333  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1        6.915  -0.425   0.221  0.00  0.00    +0.030 A 
ATOM     27  C   LIG    1        8.043  -0.721  -0.549  0.00  0.00    +0.042 A 
ATOM     28 CL   LIG    1        9.349  -1.595   0.154  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        8.123  -0.320  -1.880  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        7.065   0.382  -2.449  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        5.935   0.680  -1.681  0.00  0.00    +0.010 A 
ENDBRANCH  22  25
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 10