0  B4R0.2  NOCCF AT14503 [0,0,0,0,0,0|4,0,0]=4
1  B3R0.1  N[13CH2][13CH2]N D98346 [1,0,0,0,0,0|2,0,1]=4
2  B3R0.1  [2H]CCI D99684 [1,0,0,0,0,0|2,0,1]=4
3  B3R0.1  [2H]CCO D98012 [1,0,0,0,0,0|1,1,1]=4
4  B5R0.1  CCSC(=S)[S-] 78627 [0,1,0,0,0,0|1,0,1]=3
5  B5R0.1  CNC[C@H](C)O C77457 [0,1,0,0,0,0|3,0,0]=4
6  B5R0.1  C[C@H](F)CCN D76461 [0,1,0,0,0,0|2,0,1]=4
7  B5R0.1  C[C@H](N)CCF AT11794 [0,1,0,0,0,0|2,0,1]=4
8  B5R0.1  C[C@H](O)CCN D77178 [0,1,0,0,0,0|2,0,1]=4
9  B5R0.2  CCNCCS AT25561 [0,1,0,0,0,0|0,0,3]=4
10  B5R0.2  CCOCC=O AT18655 [0,1,0,0,0,0|1,1,1]=4
11  B5R0.2  CNCCCF AT22549 [0,1,0,0,0,0|2,0,1]=4
12  B5R0.2  CSSCCN AT25568 [0,1,0,0,0,0|3,0,0]=4
13  B5R0.2  NCCCCF D75976 [0,1,0,0,0,0|2,0,1]=4
14  B5R0.2  NCCCCS AT25915 [0,1,0,0,0,0|1,0,2]=4
15  B5R0.2  O=CCCCBr AT24507 [0,1,0,0,0,0|1,1,1]=4
16  B5R0.2  [C-]#[N+]CCSC AT25542 [0,1,0,0,0,0|3,0,0]=4
17  B5R0.3  CC[C@H](F)CN D76437 [0,1,0,0,0,0|2,0,1]=4
18  B5R0.3  CC[C@H](N)CF AC5314 [0,1,0,0,0,0|2,0,1]=4
19  B5R0.3  CC[C@H](O)CN D72871 [0,1,0,0,0,0|2,0,1]=4
20  B5R1.2  C[C@H]1CCN1 S11047 [0,0,0,1,0,0|1,0,2]=4
21  B5R1.2  SC1CCC1 AT12396 [0,0,0,1,0,0|1,0,2]=4
22  B5R1.4  CC1CC1Br AT22556 [0,0,0,1,0,0|2,0,1]=4
23  B5R1.4  C[C@@H]1C[C@@H]1N AT26073 [0,0,0,1,0,0|2,0,1]=4
24  B5R1.4  C[C@H]1C[C@@H]1N AT11455 [0,0,0,1,0,0|2,0,1]=4
25  B5R1.4  C[C@H]1C[C@@H]1N AT11456 [0,0,0,1,0,0|2,0,1]=4
26  B2R0.1  O=[15N][O-] 41469 [2,0,0,0,0,0|1,1,0]=4
27  B2R0.1  [13CH3][13CH2]O 41411 [2,0,0,0,0,0|0,1,0]=3
28  B4R0.1  C#C[C@H](C)N D86216 [1,1,0,0,0,0|1,0,1]=4
29  B4R0.1  C[C@H](N)C#N 96734 [1,1,0,0,0,0|1,0,1]=4
30  B4R0.1  NC(=S)CO D75093 [1,1,0,0,0,0|1,0,1]=4
31  B4R0.1  [2H][C@@H](C)CO D98056 [1,1,0,0,0,0|0,1,1]=4
32  B6R0.6  CSCCN=C=O AT25543 [0,2,0,0,0,0|0,1,0]=3
33  B4R1.2  SC1CC1 C91321 [1,0,0,1,0,0|0,0,2]=4
34  B6R1.2  CC1=NNCC1 D76466 [0,1,0,1,0,0|1,0,1]=4