0  B5R1.1  C1=COCC1 M10663 [0,0,0,0,0,0|1,0,2]=3
1  B5R1.1  C1CCNC1 M20242 [0,0,0,0,0,0|0,0,0]=0
2  B6R1.2  CC1=NCCN1 M27364 [0,1,0,0,0,0|1,0,1]=3
3  B6R1.2  CN1CCCC1 M21557 [0,1,0,0,0,0|0,0,0]=1
4  B6R1.2  N=C1CCCS1 M27200 [0,1,0,0,0,0|1,0,1]=3
5  B6R1.2  O=C1CCCC1 M19695 [0,1,0,0,0,0|1,0,0]=2
6  B6R1.2  O=C1CCCN1 M20031 [0,1,0,0,0,0|0,0,1]=2
7  B6R1.2  O=C1CCSC1 M28139 [0,1,0,0,0,0|1,0,1]=3
8  B6R1.2  O=C1NCCN1 M10780 [0,1,0,0,0,0|1,0,1]=3
9  B6R1.2  S=C1NCCN1 M27229 [0,1,0,0,0,0|1,0,1]=3
10  B4R0.2  C=CCSC M28472 [0,0,1,0,0,0|1,0,2]=4
11  B4R0.2  CCCCO M19029 [0,0,1,0,0,0|1,0,0]=2
12  B4R0.2  CCNCC M24671 [0,0,1,0,0,0|0,0,0]=1
13  B4R0.2  COCCO M19726 [0,0,1,0,0,0|2,0,0]=3
14  B4R0.2  CSSSC M21393 [0,0,1,0,0,0|3,0,0]=4
15  B4R0.2  N#CCCN M26531 [0,0,1,0,0,0|1,0,1]=3
16  B4R0.2  NCCCN M19709 [0,0,1,0,0,0|1,0,0]=2
17  B4R0.2  OCCCO M28314 [0,0,1,0,0,0|2,0,0]=3
18  B6R1.1  C1CNCCN1 M19487 [0,0,0,0,0,1|0,0,0]=1
19  B6R1.1  C1CSCSC1 M27046 [0,0,0,0,0,1|1,0,0]=2
20  B3R0.1  NCCO M19560 [1,0,1,0,0,0|1,0,0]=3
21  B3R0.1  NCCO M27552 [1,0,1,0,0,0|1,0,0]=3
22  B3R0.1  NCCS M12233 [1,0,1,0,0,0|1,0,0]=3
23  B3R0.1  NCCS M15246 [1,0,1,0,0,0|1,0,0]=3
24  B5R0.1  CCCC(=O)O M19749 [0,1,1,0,0,0|1,0,1]=4
25  B5R0.1  CCCC(=O)[O-] M12232 [0,1,1,0,0,0|1,0,1]=4
26  B5R0.1  CCOC(N)=O M14805 [0,1,1,0,0,0|1,0,1]=4
27  B5R0.1  CCSC(=N)N M27627 [0,1,1,0,0,0|1,0,1]=4
28  B5R0.1  CNCC(=O)O M17800 [0,1,1,0,0,0|1,0,1]=4
29  B5R0.1  CONC(C)=S M11551 [0,1,1,0,0,0|1,0,1]=4
30  B5R0.1  C[C@H](O)CCO M23286 [0,1,1,0,0,0|1,0,0]=3
31  B5R0.1  NCCC(=O)O M10320 [0,1,1,0,0,0|1,0,1]=4
32  B5R0.1  NCCS(=O)O M20061 [0,1,1,0,0,0|2,0,0]=4
33  B5R0.2  CCCSSC M28231 [0,1,1,0,0,0|1,0,0]=3
34  B5R0.2  NCCCCN M19711 [0,1,1,0,0,0|0,0,0]=2
35  B5R0.3  CCC(C)C=O M19674 [0,1,1,0,0,0|1,0,1]=4
36  B5R0.3  CNC(=S)NC M28317 [0,1,1,0,0,0|1,0,1]=4
37  B5R0.3  OCC(O)CO M19631 [0,1,1,0,0,0|2,0,0]=4
38  B5R0.3  OCC(S)CS M15209 [0,1,1,0,0,0|2,0,0]=4
39  B7R1.3  NN1CCCCC1 M15389 [0,1,0,0,0,1|0,0,0]=2
40  B7R1.3  O=C1CCCCO1 M19622 [0,1,0,0,0,1|1,0,0]=3
41  B7R1.4  CC1OCCC1=O M21390 [0,2,0,0,0,0|1,0,1]=4
42  B7R1.4  CN1CCCC1=O M28477 [0,2,0,0,0,0|0,0,1]=3
43  B7R1.4  NC1CCSC1=O M20597 [0,2,0,0,0,0|1,0,1]=4
44  B7R1.4  NC1CONC1=O M14151 [0,2,0,0,0,0|1,0,1]=4
45  B7R1.4  NN1CCOC1=O M28617 [0,2,0,0,0,0|1,0,1]=4
46  B7R1.4  N[C@@H]1CONC1=O M15615 [0,2,0,0,0,0|1,0,1]=4
47  B7R1.14  O=S1(=O)CCCN1 M22208 [0,2,0,0,0,0|1,0,0]=3
48  B5R1.3  ClCC1CO1 M12141 [0,0,1,1,0,0|2,0,0]=4
49  B5R1.3  ClCC1CO1 M19169 [0,0,1,1,0,0|2,0,0]=4
50  B5R1.3  N#CC1CC1 M14988 [0,0,1,1,0,0|0,0,2]=4