0  B5R0.2  C(CCN)CN S5344 [0,0,0,0,0,0|2,0,0]=2
1  B5R0.2  C(CCN)CN S5825 [0,0,0,0,0,0|2,0,0]=2
2  B5R0.2  C(CCN)CN S5825 [0,0,0,0,0,0|2,0,0]=2
3  B4R0.2  CSCC=C S6204 [1,0,0,0,0,0|1,0,2]=4
4  B4R0.2  CSSSC S6311 [1,0,0,0,0,0|3,0,0]=4
5  B6R0.1  COC(=O)CCN S6219 [0,1,0,0,0,0|2,0,1]=4
6  B6R0.4  C(CC(=O)O)CN S4700 [0,1,0,0,0,0|1,0,1]=3
7  B6R0.4  C(CC(=O)O)CN S4700 [0,1,0,0,0,0|1,0,1]=3
8  B6R0.4  C=CCCC(=O)O S6268 [0,1,0,0,0,0|0,0,3]=4
9  B6R0.4  CSCCC(=O)O S6341 [0,1,0,0,0,0|1,0,1]=3
10  B6R0.6  C#CCOCCN S1946 [0,1,0,0,0,0|1,0,2]=4
11  B6R0.6  C#CCOCCO S1780 [0,1,0,0,0,0|0,0,2]=3
12  B6R0.6  C(CCN)CCN S6357 [0,1,0,0,0,0|1,0,0]=2
13  B6R0.6  C(COCCBr)O S1686 [0,1,0,0,0,0|1,0,0]=2
14  B6R0.6  C(COCCN)N S1800 [0,1,0,0,0,0|2,0,0]=3
15  B6R0.6  CCC=CCCO S6059 [0,1,0,0,0,0|0,0,1]=2
16  B6R0.6  CCCC=CC=O S6303 [0,1,0,0,0,0|0,0,3]=4
17  B6R1.1  C1CNCCN1 S4574 [0,0,0,1,0,0|2,0,0]=3
18  B6R1.1  C1CNCCN1 S4574 [0,0,0,1,0,0|2,0,0]=3
19  B6R1.2  CN1CCCC1 S6216 [0,0,0,1,0,0|2,0,0]=3
20  B3R0.1  C(CO)N S6210 [2,0,0,0,0,0|1,0,0]=3
21  B3R0.1  C(CS)N S4206 [2,0,0,0,0,0|1,1,0]=4
22  B3R0.1  C(CS)N S6402 [2,0,0,0,0,0|1,1,0]=4
23  B5R0.1  C(CN)C(=O)O S5526 [1,1,0,0,0,0|1,0,1]=4
24  B5R0.1  CCCC(=O)[O-] S1999 [1,1,0,0,0,0|0,0,2]=4
25  B5R0.1  CCCC(=O)[O-] S1999 [1,1,0,0,0,0|0,0,2]=4
26  B5R0.1  CNCC(=O)O S4702 [1,1,0,0,0,0|1,0,1]=4
27  B5R0.1  CNCC(=O)O S4702 [1,1,0,0,0,0|1,0,1]=4
28  B5R0.3  C(C(CO)O)O S2766 [1,1,0,0,0,0|1,0,0]=3
29  B7R0.2  CCC(C)CC(=O)O S6089 [0,2,0,0,0,0|0,0,1]=3
30  B7R0.3  COC(=O)CCCN S6066 [0,2,0,0,0,0|1,0,1]=4
31  B7R0.5  CCCC(C(=O)O)N S6334 [0,2,0,0,0,0|0,0,1]=3
32  B7R0.5  CSCC(C(=O)O)N S4786 [0,2,0,0,0,0|1,0,1]=4
33  B7R0.7  CN(CCCl)CCCl S4252 [0,2,0,0,0,0|2,0,0]=4
34  B7R0.10  C(C(C(CO)O)O)O S4224 [0,2,0,0,0,0|1,0,0]=3
35  B7R0.10  C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|1,1,0]=4
36  B7R0.10  C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|1,1,0]=4
37  B7R0.4  CCCCCC(C)N S4520 [0,2,0,0,0,0|1,0,0]=3
38  B7R0.4  CCCCCC(C)N S4520 [0,2,0,0,0,0|1,0,0]=3
39  B7R0.6  CC(=O)CCC(=O)O S6207 [0,2,0,0,0,0|0,0,2]=4
40  B7R0.6  CC(C)CCC(=O)O S6278 [0,2,0,0,0,0|0,0,1]=3
41  B7R0.8  C(CN)CS(=O)(=O)O S5131 [0,2,0,0,0,0|2,0,0]=4
42  B7R0.1  C(CSSCCN)N S3695 [0,2,0,0,0,0|2,0,0]=4
43  B7R0.1  C(CSSCCO)N S0683 [0,2,0,0,0,0|1,0,0]=3
44  B7R0.1  COCCOCCN S0639 [0,2,0,0,0,0|1,0,0]=3
45  B5R1.3  C1C(O1)CCl S4129 [1,0,0,1,0,0|1,0,0]=3
46  B5R1.3  C1C(O1)CCl S4134 [1,0,0,1,0,0|1,0,0]=3
47  B7R1.3  C1CCC(=O)CC1 S6236 [0,1,0,1,0,0|0,0,1]=3
48  B7R1.4  CC1C(=O)CCO1 S6274 [0,1,0,1,0,0|0,0,1]=3
49  B7R1.4  CN1CCCC1=O S6282 [0,1,0,1,0,0|0,0,2]=4
50  B7R1.18  C1CNC1C(=O)O S5572 [0,1,0,1,0,0|1,0,1]=4