0 B9R0.39 CC(=O)NC(CO)C(=O)O H27717 [0,0,0,0,0,0|0,1,0]=1 1 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O A15409 [0,0,0,0,0,0|0,0,0]=0 2 B9R0.39 CCC(CC(=O)Cl)C(=O)Cl A12734 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.23 C(C(C(=O)O)Br)C(=O)O B22829 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.23 C(C(C(=O)O)N)C(=O)N B20273 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.23 C(C(C(=O)O)N)C(=O)O A13646 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.23 C(C(C(=O)O)O)C(=O)O A17874 [1,0,0,0,0,0|2,1,0]=4 7 B8R0.23 C(C(C(=O)O)O)C(=O)[O-] A19428 [1,0,0,0,0,0|2,1,0]=4 8 B8R0.23 C(C(C(=O)O)S)C(=O)O B23301 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N A15012 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N B21473 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O 43317 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O A13520 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O A13702 [1,0,0,0,0,0|2,1,0]=4 14 B8R0.23 C([C@H](C(=O)O)N)C(=O)N B24556 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 C([C@H](C(=O)O)N)C(=O)O B21184 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 C([C@H](C(=O)O)O)C(=O)O A11688 [1,0,0,0,0,0|2,1,0]=4 17 B8R0.23 CC(=O)NC(=C)C(=O)O L01649 [1,0,0,0,0,0|0,0,2]=3 18 B8R0.23 CC(C(=O)C)OC(=O)C L06927 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.23 CC(C(=O)O)NC(=O)C L10329 [1,0,0,0,0,0|0,0,0]=1 20 B8R0.23 CC(CC(=O)O)C(=O)O H60967 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.23 C[C@@H](C(=O)O)NC(=O)C L11811 [1,0,0,0,0,0|0,0,0]=1 22 B8R0.23 C[C@H](C(=O)O)NC(=O)C H63450 [1,0,0,0,0,0|0,0,0]=1 23 B8R0.23 C\C(=C\C(=O)O)\C(=O)O L04178 [1,0,0,0,0,0|2,0,1]=4 24 B10R0.23 CCCC(C(=O)O)NC(=O)C B25389 [0,1,0,0,0,0|1,0,0]=2 25 B10R0.23 CCC[C@H](C(=O)O)NC(=O)C B24976 [0,1,0,0,0,0|1,0,0]=2 26 B10R0.162 CC(C)C(C(=O)O)NC(=O)C L16244 [0,1,0,0,0,0|1,0,0]=2 27 B10R0.162 CC(C)[C@@H](C(=O)O)NC(=O)C H66943 [0,1,0,0,0,0|1,0,0]=2 28 B10R0.162 CC(C)[C@H](C(=O)O)NC(=O)C H66103 [0,1,0,0,0,0|1,0,0]=2 29 B10R1.64 CC(=O)NC1CCSC1=O B22741 [0,0,0,1,0,0|1,1,0]=3 30 B8R0.18 CCC(C(=O)C)C(=O)[O-] 41489 [0,0,0,0,1,0|1,0,1]=3 31 B8R0.18 CCC(C(=O)C)C(=O)[O-] 89349 [0,0,0,0,1,0|1,0,1]=3 32 B8R0.18 CCC(C(=O)C)C(=O)[O-] 89350 [0,0,0,0,1,0|1,0,1]=3 33 B8R0.18 CCC(C(=O)Cl)C(=O)Cl A15616 [0,0,0,0,1,0|3,0,0]=4 34 B8R0.18 CCC(C(=O)O)C(=O)O B20715 [0,0,0,0,1,0|2,0,0]=3 35 B7R0.5 CC(CC=C)C(=O)O A11297 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.5 CCCC(C)C(=O)O A13873 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.15 CCC(CC)C(=O)O A16989 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.6 C(C(=O)O)NC(=N)N L16281 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.6 C(CC(=O)O)C(=O)N L06539 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.6 C(CC(=O)O)C(=O)O 33272 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.6 C(CC(=O)O)C(=O)O A12084 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.6 CC(=O)CCC(=O)C B25686 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.6 CC(=O)CCC(=O)O A10813 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.6 CC(=O)COC(=O)C H31346 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.6 CC(=O)NCC(=O)N B24940 [2,0,0,0,0,0|1,0,0]=3 46 B7R0.6 CC(=O)NCC(=O)O B21887 [2,0,0,0,0,0|0,0,0]=2 47 B7R0.6 CC(=O)NNC(=O)C A13393 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.6 CC(=O)OCC(=O)Cl H25797 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.6 CC(=O)\C=C\C(=O)O L02185 [2,0,0,0,0,0|1,0,1]=4 50 B9R0.11 CC(=O)OC(C)(C)C(=O)Br L11592 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl L00957 [1,1,0,0,0,0|2,0,0]=4 52 B9R0.11 CC(C)(CC(=O)O)C(=O)O B24394 [1,1,0,0,0,0|2,0,0]=4 53 B9R0.23 CC(=O)NC(=C)C(=O)OC L10049 [1,1,0,0,0,0|0,0,2]=4 54 B9R0.23 C[C@@H](C(=O)OC)NC(=O)C H66990 [1,1,0,0,0,0|0,0,0]=2 55 B9R0.42 COC(=O)C[C@@H](C(=O)O)N H62172 [1,1,0,0,0,0|2,0,0]=4 56 B9R0.79 [C@@H]([C@@H](C(=O)O)S)(C(=O)O)S A17909 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.54 CC(C)C(C(=O)O)C(=O)O L10171 [0,1,0,0,1,0|2,0,0]=4 58 B11R0.115 CC[C@H](C)[C@@H](C(=O)O)NC(=O)C H66771 [0,2,0,0,0,0|1,0,0]=3 59 B11R0.160 CC(=O)NC(CCSC)C(=O)O B21866 [0,2,0,0,0,0|0,0,0]=2 60 B11R0.160 CC(=O)N[C@@H](CCCN)C(=O)O H66648 [0,2,0,0,0,0|1,0,0]=3 61 B11R0.160 CC(=O)N[C@@H](CCSC)C(=O)O B24312 [0,2,0,0,0,0|0,0,0]=2 62 B11R0.160 CC(=O)N[C@H](CCSC)C(=O)O H66808 [0,2,0,0,0,0|0,0,0]=2 63 B11R0.56 CCOC(=O)C(C#N)NC(=O)C L07674 [0,2,0,0,0,0|1,0,1]=4 64 B9R1.6 C1CCNC(C1)C(=O)O B23541 [1,0,0,1,0,0|1,0,1]=4 65 B9R1.6 C1CCN[C@@H](C1)C(=O)O L15373 [1,0,0,1,0,0|1,0,1]=4 66 B9R1.6 C1CCN[C@H](C1)C(=O)O H63255 [1,0,0,1,0,0|1,0,1]=4 67 B9R1.6 C1CNC(CN1)C(=O)O H27101 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.6 C1CNC(CN1)C(=O)O H27344 [1,0,0,1,0,0|1,0,1]=4 69 B9R1.6 C1CN[C@@H](CN1)C(=O)O H28972 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.6 C1CN[C@H](CN1)C(=O)O H26898 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.6 C1COCC(N1)C(=O)O H64336 [1,0,0,1,0,0|0,1,1]=4 72 B9R1.6 C1COC[C@@H](N1)C(=O)O H64189 [1,0,0,1,0,0|0,1,1]=4 73 B9R1.35 C1CC(=O)CC1C(=O)O H60414 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.35 C1CC(=O)NC1C(=O)O L09424 [1,0,0,1,0,0|1,0,0]=3 75 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O L11711 [1,0,0,1,0,0|1,0,0]=3 76 B9R1.35 C1CC(=O)N[C@H]1C(=O)O B24678 [1,0,0,1,0,0|1,0,0]=3 77 B9R1.27 CCC1C(=O)CCC1=O B20254 [0,0,0,1,1,0|2,0,0]=4 78 B9R1.168 C1CC1(C(=O)O)C(=O)O A17085 [0,0,0,1,1,0|2,0,0]=4 79 B11R1.175 C1C(NC(S1)C(=O)O)C(=O)O H62405 [0,0,0,1,0,1|1,0,0]=3 80 B11R1.74 C1[C@H](NC(=O)NC1=O)C(=O)O H60429 [0,1,0,1,0,0|1,1,0]=4 81 B11R1.178 CC(=O)N1CCC[C@@H]1C(=O)O H66524 [0,1,0,1,0,0|1,0,0]=3 82 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O L14300 [0,1,0,1,0,0|1,0,0]=3 83 B11R1.178 CC(=O)N1CSC[C@H]1C(=O)O H65448 [0,1,0,1,0,0|0,0,0]=2 84 B7R0.16 C(C(=O)O)(C(=O)O)O B21640 [1,0,0,0,1,0|1,1,0]=4 85 B7R0.16 CC(=O)N(C)C(=O)C B20291 [1,0,0,0,1,0|2,0,0]=4 86 B7R0.16 CC(C(=O)C)C(=O)C L01135 [1,0,0,0,1,0|1,0,0]=3 87 B7R0.16 CC(C(=O)Cl)C(=O)Cl 20823 [1,0,0,0,1,0|2,0,0]=4 88 B7R0.16 CC(C(=O)N)C(=O)N L09203 [1,0,0,0,1,0|2,0,0]=4 89 B9R0.7 CC(CCC(=O)O)C(=O)O A11823 [1,0,0,0,0,1|2,0,0]=4 90 B9R0.53 CC(CC(=O)O)CC(=O)O B24737 [1,0,0,0,0,1|2,0,0]=4 91 B11R0.273 CC(=O)NSC[C@@H](C(=O)O)NC H63171 [0,0,0,0,0,2|2,0,0]=4