REMARK  Name = BDB062612
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.632   2.261  -1.703  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        0.341   3.174  -2.788  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        1.309   2.719  -0.509  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1  10
ATOM      4  C   LIG    1       -6.622  -1.364   0.234  0.00  0.00    +0.109 C 
ATOM      5  C   LIG    1       -5.534  -0.786  -0.638  0.00  0.00    +0.217 C 
ATOM      6  N   LIG    1       -4.413  -0.335   0.036  0.00  0.00    -0.271 N 
ATOM      7  C   LIG    1       -3.287   0.271  -0.552  0.00  0.00    +0.040 A 
ATOM      8  C   LIG    1       -2.344   0.585   0.430  0.00  0.00    -0.023 A 
ATOM      9  C   LIG    1       -1.139   1.193   0.108  0.00  0.00    +0.034 A 
ATOM     10  C   LIG    1       -0.894   1.481  -1.238  0.00  0.00    +0.109 A 
ATOM     11  C   LIG    1       -1.843   1.183  -2.231  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -2.808   0.168   1.788  0.00  0.00    +0.056 C 
ATOM     13  C   LIG    1       -3.050   0.567  -1.885  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -4.213  -0.374   1.495  0.00  0.00    +0.118 C 
ATOM     15  O   LIG    1       -5.688  -0.754  -1.859  0.00  0.00    -0.276 OA
ENDBRANCH   1  10
BRANCH   1  16
ATOM     16  N   LIG    1        1.503   0.983  -2.386  0.00  0.00    -0.216 N 
ATOM     17  H   LIG    1        2.041   1.297  -3.193  0.00  0.00    +0.174 HD
BRANCH  16  18
ATOM     18  C   LIG    1        2.115   0.050  -1.506  0.00  0.00    +0.049 A 
ATOM     19  C   LIG    1        3.365   0.323  -0.951  0.00  0.00    +0.033 A 
ATOM     20  C   LIG    1        3.956  -0.584  -0.060  0.00  0.00    -0.013 A 
ATOM     21  C   LIG    1        3.267  -1.764   0.262  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1        2.012  -2.029  -0.293  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        1.434  -1.119  -1.176  0.00  0.00    +0.024 A 
BRANCH  20  24
ATOM     24  C   LIG    1        5.251  -0.284   0.527  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1        6.204  -1.230   0.850  0.00  0.00    +0.203 A 
ATOM     26  O   LIG    1        7.312  -0.642   1.372  0.00  0.00    -0.470 OA
ATOM     27  C   LIG    1        7.079   0.695   1.384  0.00  0.00    +0.195 A 
ATOM     28  C   LIG    1        5.832   0.969   0.872  0.00  0.00    +0.049 A 
ENDBRANCH  20  24
ENDBRANCH  16  18
ENDBRANCH   1  16
TORSDOF 4