REMARK  Name = BDB046544
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.777   0.207   1.025  0.00  0.00    -0.264 N 
ATOM      2  C   LIG    1        2.310  -1.110   1.138  0.00  0.00    +0.078 A 
ATOM      3  C   LIG    1        1.596  -2.183   0.580  0.00  0.00    +0.143 A 
ATOM      4  C   LIG    1        2.105  -3.484   0.600  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        3.326  -3.742   1.213  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        4.038  -2.697   1.794  0.00  0.00    +0.002 A 
ATOM      7  O   LIG    1        0.398  -2.029  -0.067  0.00  0.00    -0.478 OA
ATOM      8  C   LIG    1       -0.336  -0.910   0.421  0.00  0.00    +0.262 C 
ATOM      9  C   LIG    1        3.537  -1.390   1.753  0.00  0.00    +0.027 A 
ATOM     10  C   LIG    1        0.490   0.382   0.513  0.00  0.00    +0.261 C 
ATOM     11  O   LIG    1        0.019   1.490   0.254  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1        2.581   1.407   1.263  0.00  0.00    +0.124 C 
BRANCH  12  13
ATOM     13  C   LIG    1        3.169   2.033  -0.012  0.00  0.00    +0.088 C 
BRANCH  13  14
ATOM     14  S   LIG    1        4.528   1.078  -0.777  0.00  0.00    -0.159 S 
BRANCH  14  15
ATOM     15  C   LIG    1        5.905   1.481   0.350  0.00  0.00    +0.069 C 
BRANCH  15  17
ATOM     16  C   LIG    1        7.059   3.186  -1.169  0.00  0.00    +0.004 C 
ATOM     17  C   LIG    1        6.458   2.898   0.200  0.00  0.00    +0.007 C 
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   8  18
ATOM     18  C   LIG    1       -1.558  -0.754  -0.490  0.00  0.00    +0.095 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.680   0.069   0.137  0.00  0.00    +0.233 C 
BRANCH  19  20
ATOM     20  O   LIG    1       -3.816   0.066  -0.744  0.00  0.00    -0.492 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -4.914  -0.631  -0.306  0.00  0.00    +0.124 A 
ATOM     22  C   LIG    1       -6.167  -0.087  -0.637  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1       -7.330  -0.788  -0.282  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -7.246  -2.006   0.392  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.000  -2.543   0.705  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.835  -1.863   0.349  0.00  0.00    +0.046 A 
BRANCH  22  27
ATOM     27  C   LIG    1       -6.284   1.223  -1.379  0.00  0.00    +0.159 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -6.107   1.093  -2.874  0.00  0.00    +0.309 C 
ATOM     29  O   LIG    1       -6.981   1.366  -3.685  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -4.875   0.684  -3.256  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1       -4.295   0.480  -2.489  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  22  27
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   8  18
TORSDOF 12