0  B4R0.1  C(C(=O)N)N HAA6570 [0,0,0,0,0,0|3,0,0]=3
1  B4R0.1  CN(C)C=O SOL-004 [0,0,0,0,0,0|3,0,1]=4
2  B4R0.1  C[C@@H](CN)O FAL1033 [0,0,0,0,0,0|2,0,2]=4
3  B4R0.1  C[C@H](CO)N FAL1004 [0,0,0,0,0,0|2,0,1]=3
4  B3R0.1  C(CO)N HAL1020 [1,0,0,0,0,0|2,0,1]=4
5  B5R0.1  C(CN)C(=O)N HAA5550 [0,1,0,0,0,0|3,0,0]=4
6  B5R0.1  C(CN)C(=O)O HAA1003 [0,1,0,0,0,0|3,0,0]=4
7  B5R0.1  C(CS)C(=O)O RL-1000 [0,1,0,0,0,0|2,1,0]=4
8  B5R0.1  CNCC(=O)N HAA1581 [0,1,0,0,0,0|3,0,0]=4
9  B5R0.1  CNCC(=O)O HAA1192 [0,1,0,0,0,0|3,0,0]=4
10  B5R0.3  CNC(=O)CN HAA6580 [0,1,0,0,0,0|2,0,0]=3
11  B5R0.3  COC(=O)CN HAA5530 [0,1,0,0,0,0|1,0,0]=2
12  B5R0.5  *[C@H](N)C(=O)O EZK9040 [0,1,0,0,0,0|3,0,0]=4
13  B5R0.5  C[C@@H](C(=O)N)N HAA5610 [0,1,0,0,0,0|3,0,0]=4
14  B5R0.5  C[C@@H](C(=O)O)N HAA1066 [0,1,0,0,0,0|2,0,1]=4
15  B5R0.5  C[C@H](C(=O)N)N HAA5520 [0,1,0,0,0,0|3,0,0]=4
16  B5R0.5  C[C@H](C(=O)O)N HAA1007 [0,1,0,0,0,0|2,0,1]=4
17  B2R0.1  CC#N SOL-013 [2,0,0,0,0,0|1,0,1]=4
18  B2R0.1  CSC RL-1098 [2,0,0,0,0,0|1,1,0]=4
19  B4R0.2  CCOCC SOL-005 [1,1,0,0,0,0|1,0,1]=4
20  B4R0.2  COCCBr S-30131 [1,1,0,0,0,0|1,0,1]=4
21  B4R0.2  COCCBr S-30901 [1,1,0,0,0,0|1,0,1]=4
22  B4R0.2  COCCN HL12132 [1,1,0,0,0,0|1,0,1]=4
23  B4R0.2  COCCN HL12902 [1,1,0,0,0,0|1,0,1]=4
24  B4R0.2  COCCO S-30130 [1,1,0,0,0,0|1,0,1]=4
25  B4R0.2  COCCO S-30900 [1,1,0,0,0,0|1,0,1]=4
26  B4R0.2  COCCS HL12134 [1,1,0,0,0,0|1,0,1]=4
27  B4R0.2  COCCS HL12904 [1,1,0,0,0,0|1,0,1]=4
28  B6R0.1  CCOC(=O)CN HAA6590 [0,2,0,0,0,0|1,0,0]=3
29  B6R0.1  CNCC(=O)OC HAA7240 [0,2,0,0,0,0|1,0,0]=3
30  B6R0.1  COC(=O)CCN HAA5560 [0,2,0,0,0,0|1,0,0]=3
31  B6R0.3  C([C@@H](C(=O)O)N)O HAA1129 [0,2,0,0,0,0|2,0,0]=4
32  B6R0.3  C([C@@H](C(=O)O)O)N HAA1900 [0,2,0,0,0,0|2,0,0]=4
33  B6R0.3  C([C@H](C(=O)O)N)O HAA1051 [0,2,0,0,0,0|2,0,0]=4
34  B6R0.3  C[C@@H](C(=O)OC)N HAA1067 [0,2,0,0,0,0|1,0,0]=3
35  B6R0.3  C[C@H](C(=O)OC)N HAA5580 [0,2,0,0,0,0|1,0,0]=3