REMARK  Name = BDB051361
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.615   0.145   1.085  0.00  0.00    +0.009 A 
ATOM      2  C   LIG    1        0.863   1.298   1.311  0.00  0.00    +0.018 A 
ATOM      3  C   LIG    1       -0.191   1.628   0.454  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1       -0.514   0.810  -0.631  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        0.224  -0.353  -0.846  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        1.280  -0.685   0.012  0.00  0.00    +0.018 A 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1        2.962  -0.313   2.156  0.00  0.00    -0.111 S 
BRANCH   7   8
ATOM      8  C   LIG    1        4.111   1.101   1.878  0.00  0.00    +0.160 C 
BRANCH   8   9
ATOM      9  C   LIG    1        5.204   1.113   2.943  0.00  0.00    +0.318 C 
ATOM     10  O   LIG    1        5.435   0.291   3.814  0.00  0.00    -0.250 OA
BRANCH   9  11
ATOM     11  O   LIG    1        5.966   2.230   2.881  0.00  0.00    -0.480 OA
ATOM     12  H   LIG    1        6.602   2.113   3.619  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  C   LIG    1        4.687   1.167   0.451  0.00  0.00    +0.026 C 
BRANCH  13  14
ATOM     14  C   LIG    1        5.288  -0.108  -0.160  0.00  0.00    +0.001 C 
BRANCH  14  16
ATOM     15  C   LIG    1        7.154  -1.798  -0.177  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        6.498  -0.660   0.591  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  17
ATOM     17  O   LIG    1       -1.567   1.255  -1.379  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -1.940   0.529  -2.550  0.00  0.00    +0.232 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.912  -0.602  -2.233  0.00  0.00    +0.082 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.151  -0.108  -1.492  0.00  0.00    +0.232 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -5.039  -1.218  -1.347  0.00  0.00    -0.492 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -6.226  -0.986  -0.708  0.00  0.00    +0.121 A 
ATOM     23  C   LIG    1       -7.066  -2.099  -0.614  0.00  0.00    +0.045 A 
ATOM     24  C   LIG    1       -8.309  -2.002   0.013  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -8.720  -0.786   0.554  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -7.887   0.328   0.466  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -6.642   0.230  -0.164  0.00  0.00    +0.045 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 13