REMARK  Name = BDB044775
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.511  -0.937   0.593  0.00  0.00    -0.278 N 
ATOM      2  H   LIG    1        1.687  -1.918   0.403  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1        0.263  -0.576   1.061  0.00  0.00    +0.251 C 
ATOM      4  O   LIG    1       -0.122   0.574   1.239  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        3.749  -0.736  -0.255  0.00  0.00    +0.143 A 
ATOM      6  C   LIG    1        2.597  -0.102   0.248  0.00  0.00    +0.077 A 
ATOM      7  C   LIG    1        2.586   1.285   0.382  0.00  0.00    +0.037 A 
ATOM      8  C   LIG    1        3.713   2.044   0.016  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1        4.867   1.411  -0.487  0.00  0.00    +0.075 A 
ATOM     10  N   LIG    1        5.966   2.098  -0.845  0.00  0.00    -0.255 NA
ATOM     11  C   LIG    1        5.944   3.443  -0.715  0.00  0.00    +0.111 A 
ATOM     12  C   LIG    1        4.861   4.153  -0.234  0.00  0.00    +0.020 A 
ATOM     13  C   LIG    1        3.729   3.440   0.137  0.00  0.00    +0.011 A 
ATOM     14  C   LIG    1        4.864   0.029  -0.613  0.00  0.00    +0.075 A 
BRANCH   5  16
ATOM     15  C   LIG    1        4.793  -2.779  -0.915  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1        3.673  -2.109  -0.348  0.00  0.00    -0.493 OA
ENDBRANCH   5  16
ENDBRANCH   1   6
BRANCH   3  17
ATOM     17  C   LIG    1       -0.602  -1.723   1.349  0.00  0.00    +0.070 A 
ATOM     18  C   LIG    1       -2.021  -1.761   1.125  0.00  0.00    +0.095 A 
ATOM     19  C   LIG    1       -2.587  -2.966   1.520  0.00  0.00    +0.057 A 
ATOM     20  C   LIG    1       -3.947  -3.131   1.356  0.00  0.00    +0.131 A 
ATOM     21  N   LIG    1       -4.673  -2.130   0.821  0.00  0.00    -0.222 NA
ATOM     22  C   LIG    1       -4.074  -0.985   0.446  0.00  0.00    +0.218 A 
ATOM     23  S   LIG    1       -1.418  -4.040   2.153  0.00  0.00    -0.093 S 
ATOM     24  N   LIG    1       -2.764  -0.774   0.576  0.00  0.00    -0.213 NA
ATOM     25  C   LIG    1       -0.160  -2.910   1.912  0.00  0.00    +0.061 A 
BRANCH  22  26
ATOM     26  N   LIG    1       -4.857   0.016  -0.134  0.00  0.00    -0.301 N 
ATOM     27  C   LIG    1       -6.268  -0.050   0.212  0.00  0.00    +0.132 C 
BRANCH  26  28
ATOM     28  C   LIG    1       -4.239   1.352  -0.178  0.00  0.00    +0.122 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.346   1.522  -1.430  0.00  0.00    +0.096 C 
BRANCH  29  30
ATOM     30  N   LIG    1       -4.028   1.100  -2.667  0.00  0.00    -0.328 NA
ATOM     31  H   LIG    1       -4.325   0.133  -2.497  0.00  0.00    +0.118 HD
ATOM     32  H   LIG    1       -4.904   1.615  -2.745  0.00  0.00    +0.118 HD
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  22  26
ENDBRANCH   3  17
TORSDOF 7