0  B8R0.8  NC(=O)C(=O)NCC[NH3+] 21356 [0,0,0,0,0,0|3,0,0]=3
1  B8R0.8  NCCNC(=O)C(N)=O 21354 [0,0,0,0,0,0|3,0,0]=3
2  B7R0.3  C=CC(C)CCCC 102712 [1,0,0,0,0,0|1,0,2]=4
3  B7R0.4  CCO\C=C\C(=O)O 103160 [1,0,0,0,0,0|2,0,1]=4
4  B9R0.47  CCCCCC(O)C(=O)O 12808 [0,1,0,0,0,0|1,0,2]=4
5  B9R0.4  CC(C)=CC(=O)OCCF 102263 [0,0,0,0,0,1|3,0,0]=4
6  B6R0.6  C\C=C/CCCO 102707 [2,0,0,0,0,0|1,0,0]=3
7  B8R0.6  COC(=O)CCCCO 102453 [1,1,0,0,0,0|1,0,0]=3
8  B8R0.7  C=C(C)COCCCC 102301 [1,1,0,0,0,0|1,0,1]=4
9  B8R0.7  C=CCCCOC(C)=O 102329 [1,1,0,0,0,0|1,0,1]=4
10  B8R0.7  CCCC\C=C\C(=O)O 16793 [1,1,0,0,0,0|1,0,0]=3
11  B8R0.7  CCCC\C=C\C(=O)[O-] 12809 [1,1,0,0,0,0|1,0,0]=3
12  B10R0.17  CCCCC(C(=O)O)C(=O)O 18394 [0,2,0,0,0,0|1,0,1]=4
13  B10R0.17  CCNC=C(C(C)=O)C(C)=O 13127 [0,2,0,0,0,0|1,0,1]=4
14  B8R1.50  CC1=CCC(C)C1=O 16114 [1,0,0,1,0,0|1,0,1]=4