0 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O M15331 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CC(=O)N[C@@H](CS)C(N)=O M20157 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.39 CC(=O)N[C@H](CS)C(=O)O M28158 [0,0,0,0,0,0|0,0,0]=0 3 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [1,0,0,0,0,0|0,0,0]=1 5 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [1,0,0,0,0,0|2,1,0]=4 15 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [1,0,0,0,0,0|2,1,0]=4 16 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [1,0,0,0,0,0|2,1,0]=4 18 B10R1.64 CC(=O)NC1CCSC1=O M12694 [0,0,0,1,0,0|1,1,0]=3 19 B10R1.64 CC(=O)NC1CCSC1=O M23366 [0,0,0,1,0,0|1,1,0]=3 20 B10R1.64 CC(=O)NN1CCCC1=O M15855 [0,0,0,1,0,0|3,0,0]=4 21 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 M17696 [0,0,0,1,0,0|2,0,1]=4 22 B8R0.18 CCC(C(=O)O)C(=O)O M20008 [0,0,0,0,1,0|2,0,0]=3 23 B7R0.5 C=CCC(C)C(=O)O M21378 [2,0,0,0,0,0|1,0,1]=4 24 B7R0.5 CCCC(C)C(=O)O M20371 [2,0,0,0,0,0|1,0,1]=4 25 B7R0.15 CCC(CC)C(=O)O M21368 [2,0,0,0,0,0|1,0,1]=4 26 B7R0.6 CC(=O)CCC(=O)O M20243 [2,0,0,0,0,0|1,0,0]=3 27 B7R0.6 CC(=O)NCC(=O)O M19625 [2,0,0,0,0,0|0,0,0]=2 28 B7R0.6 N=C(N)NCC(=O)O M18468 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.6 O=C(O)CCC(=O)O M10390 [2,0,0,0,0,0|2,0,0]=4 30 B9R0.42 OCC(=O)OC(C)C(=O)O M27104 [1,1,0,0,0,0|1,0,0]=3 31 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O M13963 [1,1,0,0,0,0|2,0,0]=4 32 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O M19988 [0,1,0,0,0,1|0,1,1]=4 33 B11R0.160 CC(=O)N[C@@H](CCCN)C(=O)O M19991 [0,2,0,0,0,0|1,0,0]=3 34 B11R0.160 CSCCC(NC(C)=O)C(=O)O M19550 [0,2,0,0,0,0|0,0,0]=2 35 B11R0.160 CSCC[C@H](NC(C)=O)C(=O)O M21380 [0,2,0,0,0,0|0,0,0]=2 36 B11R0.108 CC(C)[C@H](NC(=O)CN)C(=O)O M21408 [0,2,0,0,0,0|1,0,0]=3 37 B9R1.6 O=C(O)C1CCCCN1 M19618 [1,0,0,1,0,0|1,0,1]=4 38 B9R1.6 O=C(O)[C@@H]1CCCCN1 M19590 [1,0,0,1,0,0|1,0,1]=4 39 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [1,0,0,1,0,0|1,0,0]=3 40 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [1,0,0,1,0,0|1,0,0]=3 41 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [1,0,0,1,0,0|1,0,0]=3 42 B9R1.35 O=C1N[C@H](C(=O)O)CS1 M20115 [1,0,0,1,0,0|0,0,0]=2 43 B11R1.74 O=C1C[C@@H](C(=O)O)NC(=O)N1 M19640 [0,1,0,1,0,0|1,1,0]=4 44 B11R1.178 CC(=O)N1CSCC1C(=O)O M20587 [0,1,0,1,0,0|0,0,0]=2 45 B7R0.16 CC(C(=O)O)C(=O)O M19615 [1,0,0,0,1,0|1,0,0]=3 46 B7R0.16 NC(C(=O)O)C(=O)O M20025 [1,0,0,0,1,0|2,0,0]=4 47 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [1,0,0,0,0,1|2,0,0]=4 48 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [1,0,0,0,0,1|2,0,0]=4 49 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [1,0,0,0,0,1|2,0,0]=4 50 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [1,0,0,0,0,1|2,0,0]=4 51 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [1,0,0,0,0,1|2,0,0]=4 52 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [1,0,0,0,0,1|2,0,0]=4