REMARK  Name = BDB045037
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.221   3.024  -0.717  0.00  0.00    +0.044 A 
ATOM      2  C   LIG    1       -1.665   1.982  -1.600  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -3.035   1.958  -1.771  0.00  0.00    -0.004 A 
ATOM      4  S   LIG    1       -3.778   3.273  -0.964  0.00  0.00    -0.100 S 
ATOM      5  C   LIG    1       -2.285   3.828  -0.352  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   1  12
ATOM      6  O   LIG    1        3.072  -1.734   2.426  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1        3.488  -0.926   1.599  0.00  0.00    +0.247 C 
ATOM      8  N   LIG    1        2.705   0.096   1.071  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1        3.236   1.251   0.330  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1        2.344   2.496   0.439  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1        0.951   2.220   0.084  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        0.148   3.303  -0.279  0.00  0.00    +0.247 C 
ATOM     13  O   LIG    1        0.566   4.459  -0.235  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1        0.426   0.902   0.473  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1        1.308   0.179   1.499  0.00  0.00    +0.127 C 
BRANCH   7  16
ATOM     16  C   LIG    1        4.892  -1.059   1.158  0.00  0.00    +0.040 A 
ATOM     17  C   LIG    1        5.893  -1.105   2.125  0.00  0.00    +0.033 A 
ATOM     18  C   LIG    1        7.196  -1.250   1.689  0.00  0.00    +0.111 A 
ATOM     19  N   LIG    1        7.542  -1.356   0.387  0.00  0.00    -0.263 NA
ATOM     20  C   LIG    1        6.543  -1.342  -0.522  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1        5.208  -1.202  -0.192  0.00  0.00    +0.033 A 
ENDBRANCH   7  16
ENDBRANCH   1  12
BRANCH   3  22
ATOM     22  C   LIG    1       -3.864   0.985  -2.562  0.00  0.00    +0.100 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.644   0.073  -1.620  0.00  0.00    +0.074 A 
ATOM     24  C   LIG    1       -3.968  -1.073  -0.953  0.00  0.00    +0.011 A 
ATOM     25  C   LIG    1       -4.716  -1.799  -0.028  0.00  0.00    +0.050 A 
ATOM     26  C   LIG    1       -4.146  -2.874   0.666  0.00  0.00    +0.014 A 
ATOM     27  C   LIG    1       -2.821  -3.232   0.424  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -2.073  -2.525  -0.516  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -6.124  -1.439   0.202  0.00  0.00    +0.272 A 
ATOM     30  O   LIG    1       -6.816  -2.047   1.010  0.00  0.00    -0.266 OA
ATOM     31  N   LIG    1       -6.610  -0.399  -0.550  0.00  0.00    -0.242 N 
ATOM     32  H   LIG    1       -7.577  -0.128  -0.399  0.00  0.00    +0.192 HD
ATOM     33  C   LIG    1       -2.644  -1.451  -1.207  0.00  0.00    +0.010 A 
ATOM     34  N   LIG    1       -5.897   0.361  -1.422  0.00  0.00    -0.175 NA
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 4