0  B4R0.1  C[C@@H](N)CO BIA0108 [0,0,0,0,0,0|1,0,2]=3
1  B4R0.1  C[C@H](N)CO BIA0120 [0,0,0,0,0,0|1,0,2]=3
2  B3R0.1  NCCS BIC2510 [1,0,0,0,0,0|1,1,1]=4
3  B3R0.2  CS(C)=O BID1200 [1,0,0,0,0,0|1,0,0]=2
4  B3R0.2  NC(N)=O BIU4110 [1,0,0,0,0,0|2,0,1]=4
5  B5R0.3  O=C[C@@H](O)CO BIB6060 [0,1,0,0,0,0|1,0,0]=2
6  B5R0.3  OCC(O)CO BIA3092 [0,1,0,0,0,0|1,0,2]=4
7  B5R0.3  OCC(O)CS BIM0178 [0,1,0,0,0,0|1,0,2]=4
8  B5R0.5  CC(=O)C(=O)[O-] BIB6270 [0,1,0,0,0,0|1,0,1]=3
9  B5R0.5  CC(=O)C([13CH3])=O BID0431 [0,1,0,0,0,0|1,0,1]=3
10  B5R0.5  CC(=O)N(C)C BIA3145 [0,1,0,0,0,0|1,0,0]=2
11  B5R0.5  CC(N)C(=O)O BIA0868 [0,1,0,0,0,0|1,0,0]=2
12  B5R0.5  C[C@@H](N)C(=O)O BIA0863 [0,1,0,0,0,0|1,0,0]=2
13  B5R0.5  C[C@H](N)C(=O)O BIA0703 [0,1,0,0,0,0|1,0,0]=2
14  B4R0.3  C[As](C)(=O)O BIC1001 [1,1,0,0,0,0|1,0,0]=3
15  B6R0.1  C=CC[C@@H](N)CO BICR116 [0,2,0,0,0,0|2,0,0]=4
16  B6R0.1  C=CC[C@H](N)CO BICR108 [0,2,0,0,0,0|2,0,0]=4
17  B6R0.3  CCC(=O)C(=O)[O-] BIK8008 [0,2,0,0,0,0|1,0,1]=4
18  B6R0.3  CCN(C)C(=O)Cl BIB6299 [0,2,0,0,0,0|1,0,0]=3
19  B6R0.3  COC(=O)[C@@H](C)N BIA0107 [0,2,0,0,0,0|1,0,0]=3
20  B6R0.3  COC(=O)[C@H](C)N BIA0121 [0,2,0,0,0,0|1,0,0]=3
21  B6R0.3  N[C@@H](CO)C(=O)O BIS0718 [0,2,0,0,0,0|1,0,0]=3
22  B6R0.3  N[C@@H](CS)C(=O)O BIC0706 [0,2,0,0,0,0|1,0,0]=3
23  B6R0.3  N[C@@H](CS)C(=O)O BIC0707 [0,2,0,0,0,0|1,0,0]=3
24  B6R0.3  N[C@@H](CS)C(=O)O BIC0709 [0,2,0,0,0,0|1,0,0]=3
25  B6R0.3  [C@@H](N)(CO)C(=O)O BIS2001 [0,2,0,0,0,0|1,0,0]=3
26  B6R0.8  CC(N)(CO)CO BI4545 [0,2,0,0,0,0|0,0,2]=4