REMARK  Name = BDB055045
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.133   0.292   0.323  0.00  0.00    +0.052 A 
ATOM      2  C   LIG    1       -2.780  -0.973   0.807  0.00  0.00    +0.138 A 
ATOM      3  C   LIG    1       -1.607  -1.179   1.569  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1       -0.751  -0.080   1.835  0.00  0.00    +0.008 A 
ATOM      5  C   LIG    1        0.432  -0.315   2.578  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        0.764  -1.589   3.040  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -0.077  -2.660   2.776  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.123   1.190   1.332  0.00  0.00    +0.057 A 
ATOM      9  C   LIG    1       -1.250  -2.456   2.050  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -2.319   1.372   0.633  0.00  0.00    +0.043 A 
ENDROOT
BRANCH   2  11
ATOM     11  O   LIG    1       -3.579  -2.056   0.521  0.00  0.00    -0.505 OA
ATOM     12  H   LIG    1       -4.296  -1.737  -0.062  0.00  0.00    +0.292 HD
ENDBRANCH   2  11
BRANCH   8  13
ATOM     13  N   LIG    1       -0.250   2.325   1.377  0.00  0.00    -0.216 N 
ATOM     14  H   LIG    1        0.329   2.446   2.207  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        0.574   2.717  -0.057  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        1.354   3.901   0.231  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -0.367   2.689  -1.166  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        1.711   1.362  -0.251  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1        1.348   0.237  -0.998  0.00  0.00    +0.029 A 
ATOM     20  C   LIG    1        2.248  -0.824  -1.132  0.00  0.00    +0.017 A 
ATOM     21  C   LIG    1        3.513  -0.756  -0.534  0.00  0.00    +0.059 A 
ATOM     22  C   LIG    1        3.878   0.387   0.192  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1        2.982   1.450   0.330  0.00  0.00    +0.029 A 
BRANCH  21  24
ATOM     24  C   LIG    1        4.496  -1.861  -0.642  0.00  0.00    +0.337 C 
ATOM     25  O   LIG    1        5.594  -1.886  -0.118  0.00  0.00    -0.245 OA
BRANCH  24  26
ATOM     26  O   LIG    1        4.056  -2.879  -1.400  0.00  0.00    -0.477 OA
ATOM     27  H   LIG    1        4.793  -3.525  -1.389  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  21  24
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   8  13
BRANCH   1  28
ATOM     28  S   LIG    1       -4.582   0.520  -0.701  0.00  0.00    -0.110 S 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.857   1.428  -2.118  0.00  0.00    +0.194 C 
BRANCH  29  31
ATOM     30  O   LIG    1       -3.139  -0.474  -3.425  0.00  0.00    -0.250 OA
ATOM     31  C   LIG    1       -2.854   0.572  -2.858  0.00  0.00    +0.315 C 
BRANCH  31  32
ATOM     32  O   LIG    1       -1.589   1.047  -2.854  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1       -1.402   1.858  -2.319  0.00  0.00    +0.295 HD
ENDBRANCH  31  32
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH   1  28
TORSDOF 10