0 B9R0.7 CC(=O)N(C)CCC(=O)O 6114AE [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 CC(C)C(=O)CCC(=O)O 2968AE [0,0,0,0,0,0|2,0,1]=3 2 B9R0.7 CC(CCC(=O)O)C(=O)O 0280AP [0,0,0,0,0,0|1,0,1]=2 3 B9R0.7 C[C@H](CC[N+](=O)[O-])C(=O)O 1751AF [0,0,0,0,0,0|2,0,2]=4 4 B9R0.7 C[C@H](N)C(=O)NCC(=O)O 0620AC [0,0,0,0,0,0|3,0,1]=4 5 B9R0.7 NC(=O)C(N)CCC(=O)O Y1588 [0,0,0,0,0,0|2,0,1]=3 6 B9R0.7 O=C(O)CCC(=O)C(=O)O F772 [0,0,0,0,0,0|0,0,0]=0 7 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] V1642 [0,0,0,0,0,0|0,0,2]=2 8 B8R0.8 NC(CCCO)C(=O)O 7586AB [1,0,0,0,0,0|1,0,2]=4 9 B8R0.9 NCC(=O)CCC(=O)O 1451AA [1,0,0,0,0,0|1,0,1]=3 10 B8R0.9 NCC(=O)NCC(=O)O 7998AL [1,0,0,0,0,0|2,0,1]=4 11 B8R0.28 N=C(N)SCCC(=O)O M147 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.28 O=C([O-])COCC(=O)O 7181AF [1,0,0,0,0,0|1,0,2]=4 13 B10R0.43 CC(N)(CCC(=O)O)C(=O)O 6626AH [0,1,0,0,0,0|1,0,1]=3 14 B10R0.92 O=C(O)C(=O)CCC(F)(F)F 0056AD [0,1,0,0,0,0|2,0,1]=4 15 B10R0.93 NC(CC(N)C(=O)O)C(=O)O 6930AA [0,1,0,0,0,0|1,0,1]=3 16 B10R0.93 N[C@@H](C[C@@H](F)C(=O)O)C(=O)O 2979AF [0,1,0,0,0,0|1,0,1]=3 17 B10R1.349 CC(=O)N1CC(C(=O)O)C1 4571AF [0,0,0,1,0,0|3,0,0]=4 18 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 9290AB [0,0,0,0,0,1|1,0,1]=3 19 B10R0.98 O=C(O)CCCC(O)C(=O)O 9582AA [0,0,0,0,0,1|0,0,2]=3 20 B10R0.98 [C@H](O)(CCCC(=O)O)C(=O)O 9874AL [0,0,0,0,0,1|0,0,2]=3 21 B7R0.4 CC(=O)OCCC=O 9702AA [2,0,0,0,0,0|2,0,0]=4 22 B7R0.5 CCCC(=O)C(=O)[O-] 7377AF [2,0,0,0,0,0|0,0,2]=4 23 B7R0.5 N[C@@H](CCO)C(=O)O 0148AB [2,0,0,0,0,0|1,0,1]=4 24 B7R0.6 O=C(O)CCC(=O)O 9603AL [2,0,0,0,0,0|0,0,0]=2 25 B7R0.6 O=C(O)\C=C/C(=O)O O758 [2,0,0,0,0,0|0,0,2]=4 26 B7R0.6 O=C(O)\N=N\C(=O)O 0987AP [2,0,0,0,0,0|2,0,0]=4 27 B7R0.6 O=C([O-])CCC(=O)O 7180AF [2,0,0,0,0,0|0,0,1]=3 28 B7R0.6 O=C([O-])CCC(=O)O V1664 [2,0,0,0,0,0|0,0,1]=3 29 B7R0.6 O=C([O-])CCC(=O)[O-] 7155AF [2,0,0,0,0,0|0,0,2]=4 30 B7R0.6 O=C([O-])CCC(=O)[O-] V1658 [2,0,0,0,0,0|0,0,2]=4 31 B9R0.47 NC(CCCC=O)C(=O)O Y1617 [1,1,0,0,0,0|1,0,1]=4 32 B9R0.1 C=CC(=O)OCCC(=O)O 7898AJ [1,1,0,0,0,0|2,0,0]=4 33 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O 0587AP [0,1,0,0,1,0|1,0,1]=4 34 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O 0584AP [0,1,0,0,1,0|1,0,1]=4 35 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O 9397AB [0,1,0,0,1,0|0,0,2]=4 36 B9R0.39 CN[C@H](CC(=O)O)C(=O)O 2589AH [0,1,0,0,1,0|1,0,1]=4 37 B9R0.79 CC(C(=O)O)[C@@H](N)C(=O)O 5973AB [0,1,0,0,1,0|1,0,1]=4 38 B9R0.79 NC(C(=O)O)C(N)C(=O)O E645 [0,1,0,0,1,0|1,0,1]=4 39 B9R0.79 NC(C(=O)O)C(N)C(=O)O Z5348 [0,1,0,0,1,0|1,0,1]=4 40 B9R0.79 N[C@H](C(=O)O)[C@@H](N)C(=O)O 1525AB [0,1,0,0,1,0|1,0,1]=4 41 B9R0.79 O=C(O)C(=O)C(=O)C(=O)O 1774AC [0,1,0,0,1,0|0,0,1]=3 42 B9R0.79 O=C(O)C(O)C(O)C(=O)O V0484 [0,1,0,0,1,0|0,0,2]=4 43 B9R0.79 O=C(O)C(S)C(S)C(=O)O 9660AJ [0,1,0,0,1,0|0,1,1]=4 44 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O 7225AF [0,1,0,0,1,0|0,0,2]=4 45 B9R0.79 O=C(O)[C@H](Br)[C@H](Br)C(=O)O 9097AB [0,1,0,0,1,0|1,0,1]=4 46 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 5598AL [0,1,0,0,1,0|0,0,2]=4 47 B9R0.79 O=C(O)\C(Br)=C(\Br)C(=O)O 7128AF [0,1,0,0,1,0|1,0,1]=4 48 B9R0.79 O=C(O)\C(O)=C(/O)C(=O)O 7160AF [0,1,0,0,1,0|0,0,2]=4 49 B11R0.150 N(CC(C(=O)O)N)C(=O)C(=O)O Y0067 [0,1,0,0,0,1|0,0,0]=2 50 B11R0.150 O=C(O)C(Br)CCC(Br)C(=O)O 4235AB [0,1,0,0,0,1|1,0,1]=4 51 B11R0.288 COC(=O)C(C)(C)CCC(=O)O 2780AB [0,2,0,0,0,0|1,0,1]=4 52 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC 1320AL [0,2,0,0,0,0|1,0,1]=4 53 B9R1.49 O=C1CCC(=O)O[Ca]O1 7142AF [1,0,0,1,0,0|2,0,0]=4 54 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O 0769AC [1,0,0,1,0,0|0,0,1]=3 55 B11R1.74 O=C1C=C(C(=O)O)CC(=O)O1 7615AF [0,0,0,1,0,1|1,0,1]=4 56 B11R1.645 O=C(O)CC1CC(=O)NC1=O 0514AF [0,0,0,1,0,1|1,0,0]=3 57 B11R1.175 O=C(O)[C@H]1CC[C@H](C(=O)O)O1 Y4141 [0,0,0,1,0,1|0,0,2]=4 58 B7R0.16 O=C(O)C(Cl)C(=O)O 8949AB [0,0,0,0,2,0|1,0,1]=4 59 B11R0.85 O=C(O)\C=C\C(=O)\C=C\C(=O)O Y8821 [0,0,0,0,0,2|0,0,2]=4