0  B7R0.5  CCCC(=O)C(=O)O T13484 [0,0,0,0,0,0|3,0,1]=4
1  B6R0.1  COC(=O)CCN T8097 [1,0,0,0,0,0|3,0,0]=4
2  B6R0.1  NCC(=O)O[Ru]Cl T6454 [1,0,0,0,0,0|3,0,0]=4
3  B6R0.3  CCC(=O)C(=O)O T5060 [1,0,0,0,0,0|2,0,1]=4
4  B8R1.18  CC1=CC(=O)C(C)O1 T22309 [0,0,0,1,0,0|2,0,1]=4
5  B8R1.19  CC1(C)CCC=[N+]1[O-] T22739 [0,0,0,1,0,0|2,0,1]=4
6  B8R0.5  CCOC(=O)CC(=O)O T4773 [0,0,0,0,0,1|2,0,1]=4
7  B8R0.5  CCOC(=O)CC(=O)[O-] T22328 [0,0,0,0,0,1|2,0,1]=4
8  B5R0.1  CC(C)=CCO T4747 [2,0,0,0,0,0|1,0,1]=4
9  B5R0.1  CC(C)\C=N\O T4930 [2,0,0,0,0,0|2,0,0]=4
10  B5R0.1  CCCC(=O)[O-] T1393 [2,0,0,0,0,0|2,0,0]=4
11  B5R0.1  CCOC(N)=O T0051 [2,0,0,0,0,0|1,0,0]=3
12  B5R0.5  CC(=O)C(=O)O T4804 [2,0,0,0,0,0|1,0,1]=4
13  B5R0.5  C[C@@H](N)C(=O)O T4811 [2,0,0,0,0,0|1,0,0]=3
14  B5R0.5  C[C@@H](O)C(=O)O T10943 [2,0,0,0,0,0|1,0,0]=3
15  B5R0.5  C[C@@H](O)C(=O)[O-] T5220 [2,0,0,0,0,0|1,0,1]=4
16  B5R0.5  C[C@H](N)C(=O)O TJO2729 [2,0,0,0,0,0|1,0,0]=3
17  B5R0.5  C[C@H](N)C(=O)O TN1003 [2,0,0,0,0,0|1,0,0]=3
18  B5R0.5  C[C@H](O)C(=O)O T4845 [2,0,0,0,0,0|1,0,0]=3
19  B5R0.5  C[C@H](O)C(=O)[O-] T4103 [2,0,0,0,0,0|1,0,1]=4
20  B7R0.3  COC(=O)CCCN T22364 [1,1,0,0,0,0|2,0,0]=4
21  B7R0.16  CC(C)C(=O)C(=O)O T5232 [1,1,0,0,0,0|1,0,1]=4
22  B7R1.3  O=C1CCCCO1 T4821 [1,0,0,1,0,0|0,0,0]=2
23  B7R1.4  C=C1CCOC1=O T5320 [1,0,0,1,0,0|0,0,2]=4
24  B7R1.4  NC1CCSC1=O T5968 [1,0,0,1,0,0|1,1,0]=4
25  B7R1.4  N[C@H]1CCSC1=O T19393 [1,0,0,1,0,0|1,1,0]=4
26  B9R1.66  CC1(O)CCOC(=O)C1 T1353 [0,0,0,1,0,1|1,0,0]=3