0 B9R0.39 CC(=O)NC(CO)C(=O)O 237104 [0,0,0,0,0,0|0,1,0]=1 1 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 003631 [0,0,0,0,0,0|0,0,0]=0 2 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 104761 [0,0,0,0,0,0|0,0,0]=0 3 B8R0.23 CC(=O)CC(C)C(=O)O 066644 [1,0,0,0,0,0|1,0,0]=2 4 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M03026 [1,0,0,0,0,0|0,0,0]=1 5 B8R0.23 CC(=O)OC(C)C(=O)O 104166 [1,0,0,0,0,0|1,0,0]=2 6 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 036652 [1,0,0,0,0,0|1,0,0]=2 7 B8R0.23 CS(=O)C[C@H](N)C(=O)O 226042 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.23 NC(=O)C[C@H](N)C(=O)O 236717 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.23 NC(=O)C[C@H](N)C(=O)O M02998 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(CC(=O)O)C(=O)O 237050 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 102085 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 N[C@@H](CC(=O)O)C(=O)O M03000 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 N[C@H](CC(=O)O)C(=O)O 040077 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 O=C(O)CC(Br)C(=O)O 433194 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 O=C(O)CC(O)C(=O)O 364219 [1,0,0,0,0,0|2,1,0]=4 16 B8R0.23 O=C(O)CC(S)C(=O)O 358266 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 040082 [1,0,0,0,0,0|2,1,0]=4 18 B8R0.23 O=C(O)C[C@H](O)C(=O)O 152310 [1,0,0,0,0,0|2,1,0]=4 19 B10R0.54 COC(=O)[C@H](CS)NC(C)=O 051201 [0,1,0,0,0,0|0,0,0]=1 20 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C 078907 [0,1,0,0,0,0|1,0,0]=2 21 B10R0.162 [C@H](NC(C)=O)(C(=O)O)C(C)C 222710 [0,1,0,0,0,0|1,0,0]=2 22 B10R1.113 CC1CCCC(C(=O)O)N1 391500 [0,0,0,1,0,0|2,0,1]=4 23 B10R1.113 O=C1CCC[C@H](C(=O)O)N1 040124 [0,0,0,1,0,0|1,0,0]=2 24 B10R1.113 O=C1CSCC(C(=O)O)N1 028304 [0,0,0,1,0,0|0,0,0]=1 25 B7R0.5 C=CCC(C)C(=O)O 239804 [2,0,0,0,0,0|1,0,1]=4 26 B7R0.5 CC(NC=O)C(=O)O 329655 [2,0,0,0,0,0|0,0,0]=2 27 B7R0.5 CCCC(C)C(=O)O 239960 [2,0,0,0,0,0|1,0,1]=4 28 B7R0.15 CCC(CC)C(=O)O 237870 [2,0,0,0,0,0|1,0,1]=4 29 B7R0.2 CCC(C)NC(C)=O 103813 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.6 CC(=O)CCC(=O)O 079484 [2,0,0,0,0,0|1,0,0]=3 31 B7R0.6 CC(=O)CCC(C)=O 494125 [2,0,0,0,0,0|2,0,0]=4 32 B7R0.6 CC(=O)NCC(=O)O 097974 [2,0,0,0,0,0|0,0,0]=2 33 B7R0.6 CC(=O)OCC(=O)O 228175 [2,0,0,0,0,0|1,0,0]=3 34 B7R0.6 N=C(N)NCC(=O)O 450285 [2,0,0,0,0,0|2,0,0]=4 35 B7R0.6 NC(=O)NCC(=O)O 066647 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.6 O=C(O)CCC(=O)O 104604 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.6 O=C(O)CCC(=O)O 239121 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.6 O=C([O-])CCC(=O)O 103570 [2,0,0,0,0,0|2,0,0]=4 39 B9R0.11 CC(C)(CC(=O)O)C(=O)O 078872 [1,1,0,0,0,0|2,0,0]=4 40 B9R0.23 C=C(NC(C)=O)C(=O)OC 242336 [1,1,0,0,0,0|0,0,2]=4 41 B9R0.42 COC(=O)CC(N)C(=O)O 364234 [1,1,0,0,0,0|2,0,0]=4 42 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O 219786 [0,1,0,0,0,1|0,1,1]=4 43 B11R0.115 CC[C@H](C)[C@H](NC(C)=O)C(=O)O 226263 [0,2,0,0,0,0|1,0,0]=3 44 B11R0.56 CCOC(=O)C(C#N)NC(C)=O 225993 [0,2,0,0,0,0|1,0,1]=4 45 B9R1.6 O=C(O)C1CCCCN1 024932 [1,0,0,1,0,0|1,0,1]=4 46 B9R1.6 O=C(O)C1CCCCN1 321687 [1,0,0,1,0,0|1,0,1]=4 47 B9R1.6 O=C(O)C1CNCCN1 019229 [1,0,0,1,0,0|1,0,1]=4 48 B9R1.6 O=C(O)C1CSCCN1 066389 [1,0,0,1,0,0|0,0,1]=3 49 B9R1.6 O=C(O)[C@@H]1CCCCN1 040065 [1,0,0,1,0,0|1,0,1]=4 50 B9R1.6 O=C(O)[C@@H]1CNCCN1 077806 [1,0,0,1,0,0|1,0,1]=4 51 B9R1.6 O=C(O)[C@@H]1CNCCN1 093780 [1,0,0,1,0,0|1,0,1]=4 52 B9R1.6 O=C(O)[C@H]1CCCCN1 034512 [1,0,0,1,0,0|1,0,1]=4 53 B9R1.35 O=C1CCC(C(=O)O)C1 022952 [1,0,0,1,0,0|2,0,0]=4 54 B9R1.35 O=C1CCC(C(=O)O)N1 214708 [1,0,0,1,0,0|1,0,0]=3 55 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M03204 [1,0,0,1,0,0|1,0,0]=3 56 B9R1.35 O=C1CC[C@H](C(=O)O)N1 044639 [1,0,0,1,0,0|1,0,0]=3 57 B9R1.168 NC(=O)C1(C(=O)O)CC1 001454 [0,0,0,1,1,0|2,0,0]=4 58 B9R1.168 O=C(O)C1(C(=O)O)CC1 009114 [0,0,0,1,1,0|2,0,0]=4 59 B11R1.178 CC(=O)N1CCCC1C(=O)O 358144 [0,1,0,1,0,0|1,0,0]=3 60 B7R0.16 CC(=O)C(C)C(C)=O 520882 [1,0,0,0,1,0|1,0,0]=3 61 B7R0.16 CC(=O)C(Cl)C(C)=O 095830 [1,0,0,0,1,0|2,0,0]=4 62 B7R0.16 CC(=O)N(C)C(C)=O 069879 [1,0,0,0,1,0|2,0,0]=4 63 B7R0.16 CC(C(=O)O)C(=O)O 080319 [1,0,0,0,1,0|1,0,0]=3 64 B9R0.53 CC(CC(=O)O)CC(=O)O 011821 [1,0,0,0,0,1|2,0,0]=4