0  B7R0.1  CCCCCCC#N CNX [0,0,0,0,0,0|3,0,1]=4
1  B7R0.1  CCCCCCCC OCT [0,0,0,0,0,0|3,0,1]=4
2  B7R0.1  CCCCCCCO HE4 [0,0,0,0,0,0|2,1,1]=4
3  B6R0.6  CCCCCCC HP6 [1,0,0,0,0,0|2,0,1]=4
4  B6R0.6  CCCCCCO HE2 [1,0,0,0,0,0|1,1,1]=4
5  B6R0.6  CCCCNC=O YIV [1,0,0,0,0,0|0,1,2]=4
6  B5R0.2  CCC/C=N\O BXO [2,0,0,0,0,0|0,1,1]=4
7  B5R0.2  CCCCC=O PTL [2,0,0,0,0,0|0,1,1]=4
8  B5R0.2  CCCCCBr 5BR [2,0,0,0,0,0|1,0,1]=4
9  B5R0.2  CCCCCC HEX [2,0,0,0,0,0|1,0,1]=4
10  B5R0.2  CCCCCCl 7CL [2,0,0,0,0,0|1,0,1]=4
11  B5R0.2  CCCCCN AML [2,0,0,0,0,0|1,0,1]=4
12  B5R0.2  CCCCCO PE9 [2,0,0,0,0,0|0,1,1]=4
13  B5R0.2  CCCC[N+]#[C-] NBN [2,0,0,0,0,0|0,0,2]=4
14  B5R0.2  CNCCCN N3D [2,0,0,0,0,0|1,0,1]=4
15  B7R0.3  CSCC[C@@H]([C-]=O)[NH-] MET_LL [1,1,0,0,0,0|0,1,1]=4
16  B7R0.3  CSCC[C@@H]([C-]=O)[NH3+] MET_LSN3 [1,1,0,0,0,0|0,1,1]=4