0  B9R0.7  CC(C)CC[C@H](N)C(=O)O CS-0154246 [0,0,0,0,0,0|2,0,1]=3
1  B9R0.7  NC(CCC(=O)O)C(=O)O CS-W022635 [0,0,0,0,0,0|1,0,0]=1
2  B8R0.8  [N-]=[N+]=NC[C@H](N)C(=O)O CS-0447698 [1,0,0,0,0,0|2,0,1]=4
3  B8R0.9  NC[C@@H](N)CCC(=O)O CS-0539323 [1,0,0,0,0,0|2,0,1]=4
4  B10R0.43  CC(C)(SCC(=O)O)C(=O)O CS-0694714 [0,1,0,0,0,0|3,0,0]=4
5  B10R0.82  N[C@@H](CCC(=O)O[Na])C(=O)O CS-7788 [0,1,0,0,0,0|1,0,0]=2
6  B10R0.92  CS(=O)(=O)CC[C@H](N)C(=O)O CS-0150133 [0,1,0,0,0,0|2,0,0]=3
7  B10R0.92  N[C@@H](CCC(F)(F)F)C(=O)O CS-0111658 [0,1,0,0,0,0|2,0,1]=4
8  B10R0.93  C[C@H](C[C@H](N)C(=O)O)C(=O)O CS-0021132 [0,1,0,0,0,0|1,0,0]=2
9  B10R0.93  [C@H](N)(C[C@@H](O)C(=O)O)C(=O)O CS-W013253 [0,1,0,0,0,0|1,0,0]=2
10  B10R1.13  O=C(O)[C@@H]1CC[C@@H](O)CN1 CS-0138320 [0,0,0,1,0,0|1,0,2]=4
11  B10R1.13  O=C1CC[C@H](C(=O)O)NC1 CS-0324362 [0,0,0,1,0,0|1,0,0]=2
12  B8R0.23  C[C@@H](CC(=O)O)C(=O)O CS-0035659 [0,0,0,0,1,0|2,0,0]=3
13  B8R0.23  NC(=O)C[C@H](N)C(=O)O CS-W018159 [0,0,0,0,1,0|0,0,0]=1
14  B10R0.96  N[C@H](CCC(=O)O)CC(=O)O CS-0777091 [0,0,0,0,0,1|1,0,0]=2
15  B7R0.4  CC(=O)CCCCO CS-0514254 [2,0,0,0,0,0|1,0,1]=4
16  B7R0.4  CCCCCC(N)=O CS-0128758 [2,0,0,0,0,0|1,0,1]=4
17  B7R0.5  C#CC[C@@H](N)C(=O)O CS-0158576 [2,0,0,0,0,0|0,0,2]=4
18  B7R0.5  N[C@H](CCS)C(=O)O CS-M1780 [2,0,0,0,0,0|0,1,0]=3
19  B7R0.6  C[C@H](N)CCC(=O)O CS-0753666 [2,0,0,0,0,0|1,0,1]=4
20  B9R0.47  NCCSC[C@H](N)C(=O)O CS-0086292 [1,1,0,0,0,0|0,0,1]=3
21  B9R0.47  [C@H](N)(CCCCN)C(=O)O CS-W015322 [1,1,0,0,0,0|0,0,1]=3
22  B9R0.47  [N-]=[N+]=NCC[C@H](N)C(=O)O CS-0120777 [1,1,0,0,0,0|1,0,1]=4
23  B9R0.11  CC(N)(CC(=O)O)C(=O)O CS-0201902 [0,1,0,0,1,0|1,0,0]=3
24  B11R0.120  COC(=O)CC[C@@H](O)C(=O)OC CS-0534906 [0,2,0,0,0,0|2,0,0]=4
25  B11R0.141  [N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O CS-4388 [0,2,0,0,0,0|1,0,1]=4
26  B11R0.146  N=CN[C@@H](CCC(=O)O)C(=O)O CS-0105210 [0,2,0,0,0,0|1,0,0]=3
27  B9R1.35  O=C1C=C(C(=O)O)CC1 CS-0188012 [1,0,0,1,0,0|1,0,1]=4
28  B9R1.35  O=C1COC(C(=O)O)C1 CS-0627494 [1,0,0,1,0,0|2,0,0]=4
29  B9R1.110  N[C@H](C(=O)O)C1COC1 CS-0368615 [1,0,0,1,0,0|2,0,0]=4
30  B9R1.163  C[C@]1(C(=O)O)CCCN1 CS-M0572 [1,0,0,1,0,0|1,0,1]=4
31  B9R1.163  [2H]C1(C(=O)O)CCCN1 CS-0379990 [1,0,0,1,0,0|1,0,1]=4
32  B9R1.1  O=C1CCC(CO)CN1 CS-W022263 [1,0,0,1,0,0|1,0,1]=4
33  B9R1.161  O=C(O)[C@@H]1C[C@H]1C(=O)O CS-0047742 [1,0,0,1,0,0|1,0,0]=3
34  B9R1.161  O=C(O)[C@H]1O[C@H]1C(=O)O CS-0099343 [1,0,0,1,0,0|2,0,0]=4
35  B9R0.4  NCCC[C@H](N)CC(=O)O CS-0539406 [1,0,0,0,0,1|0,0,1]=3
36  B11R0.29  NC(=O)NCCC[C@H](N)C(=O)O CS-0083737 [0,0,0,0,0,2|0,0,0]=2