REMARK  Name = BDB012078
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.626  -1.256  -1.379  0.00  0.00    -0.307 N 
ATOM      2  H   LIG    1        0.250  -1.465  -0.463  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.142  -0.155  -2.055  0.00  0.00    +0.251 C 
ATOM      4  O   LIG    1        0.724   0.301  -3.037  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.067   0.424  -1.482  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -2.165  -0.181  -0.874  0.00  0.00    +0.010 A 
ATOM      7  C   LIG    1       -2.384  -1.655  -0.725  0.00  0.00    +0.049 C 
ATOM      8  C   LIG    1       -3.103   0.800  -0.398  0.00  0.00    +0.131 A 
ATOM      9  C   LIG    1       -2.728   2.084  -0.721  0.00  0.00    +0.091 A 
ATOM     10  S   LIG    1       -1.240   2.130  -1.552  0.00  0.00    -0.088 S 
BRANCH   8  11
ATOM     11  O   LIG    1       -4.245   0.428   0.240  0.00  0.00    -0.489 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -4.898   1.423   1.035  0.00  0.00    +0.167 C 
ATOM     13  C   LIG    1       -5.450   0.709   2.266  0.00  0.00    +0.051 C 
ATOM     14  C   LIG    1       -6.039   2.045   0.235  0.00  0.00    +0.051 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   1  15
ATOM     15  C   LIG    1        1.898  -1.862  -1.700  0.00  0.00    +0.145 C 
BRANCH  15  22
ATOM     16  C   LIG    1        5.891   0.105   2.045  0.00  0.00    +0.063 C 
ATOM     17  C   LIG    1        4.906  -0.340   1.010  0.00  0.00    +0.016 A 
ATOM     18  N   LIG    1        3.916  -1.199   1.415  0.00  0.00    -0.326 N 
ATOM     19  H   LIG    1        3.866  -1.499   2.380  0.00  0.00    +0.169 HD
ATOM     20  C   LIG    1        2.928  -1.684   0.597  0.00  0.00    +0.254 A 
ATOM     21  O   LIG    1        2.045  -2.422   1.028  0.00  0.00    -0.268 OA
ATOM     22  C   LIG    1        2.970  -1.256  -0.842  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1        3.952  -0.414  -1.234  0.00  0.00    -0.039 A 
ATOM     24  C   LIG    1        4.140   0.124  -2.626  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1        4.939   0.057  -0.271  0.00  0.00    +0.024 A 
ENDBRANCH  15  22
ENDBRANCH   1  15
TORSDOF 5