REMARK  Name = BDB047935
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.494   0.092  -0.073  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        3.186  -0.046  -1.275  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        4.385  -0.767  -1.321  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        4.907  -1.363  -0.166  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1        4.213  -1.216   1.040  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        3.016  -0.498   1.081  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1        1.318   0.760   0.119  0.00  0.00    -0.491 OA
BRANCH   7   8
ATOM      8  C   LIG    1        0.719   1.443  -0.982  0.00  0.00    +0.244 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -0.154   0.523  -1.863  0.00  0.00    +0.125 C 
BRANCH   9  11
ATOM     10  C   LIG    1       -1.199  -0.909  -0.194  0.00  0.00    +0.105 C 
ATOM     11  N   LIG    1       -1.426   0.010  -1.310  0.00  0.00    -0.302 NA
BRANCH  11  12
ATOM     12  C   LIG    1       -2.363   1.089  -0.966  0.00  0.00    +0.084 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -3.801   0.582  -0.764  0.00  0.00    +0.015 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -4.767   1.747  -0.540  0.00  0.00    +0.002 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -6.253   1.361  -0.513  0.00  0.00    +0.015 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -6.697   0.546   0.711  0.00  0.00    +0.058 C 
ATOM     17  S   LIG    1       -6.468  -1.251   0.487  0.00  0.00    -0.090 S 
ATOM     18  S   LIG    1       -8.028  -1.870   1.662  0.00  0.00    -0.093 S 
ATOM     19  C   LIG    1       -8.649  -0.226   2.086  0.00  0.00    +0.082 C 
ATOM     20  C   LIG    1       -8.200   0.718   0.977  0.00  0.00    +0.026 C 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        6.212  -2.125  -0.210  0.00  0.00    +0.083 C 
BRANCH  21  22
ATOM     22  C   LIG    1        7.393  -1.294   0.180  0.00  0.00    +0.058 A 
ATOM     23  C   LIG    1        8.062  -1.323   1.341  0.00  0.00    +0.204 A 
ATOM     24  N   LIG    1        9.119  -0.471   1.411  0.00  0.00    -0.287 N 
ATOM     25  H   LIG    1        9.729  -0.356   2.204  0.00  0.00    +0.172 HD
ATOM     26  C   LIG    1        9.350   0.283   0.286  0.00  0.00    +0.291 A 
ATOM     27  O   LIG    1       10.239   1.103   0.131  0.00  0.00    -0.260 OA
ATOM     28  S   LIG    1        8.134  -0.147  -0.920  0.00  0.00    -0.028 S 
BRANCH  23  29
ATOM     29  O   LIG    1        7.771  -2.110   2.409  0.00  0.00    -0.493 OA
ATOM     30  H   LIG    1        8.404  -1.894   3.111  0.00  0.00    +0.294 HD
ENDBRANCH  23  29
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 12