0 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 12963 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CC(=O)N[C@@H](CS)C(N)=O 32309 [0,0,0,0,0,0|1,0,0]=1 2 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [1,0,0,0,0,0|0,0,0]=1 3 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [1,0,0,0,0,0|0,0,0]=1 4 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [1,0,0,0,0,0|1,0,0]=2 6 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [1,0,0,0,0,0|2,1,0]=4 17 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [1,0,0,0,0,0|2,1,0]=4 20 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [1,0,0,0,0,0|3,0,0]=4 21 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [1,0,0,0,0,0|3,0,0]=4 22 B10R0.54 CC[C@@H](NC(C)C)C(=O)OC 31751 [0,1,0,0,0,0|2,0,1]=4 23 B10R0.54 COC(=O)[C@H](CCl)NC(C)=O 23290 [0,1,0,0,0,0|1,0,0]=2 24 B10R0.162 CC(=O)NC(C(C)=O)C(C)=O 25299 [0,1,0,0,0,0|1,1,1]=4 25 B10R1.113 O=C1CCCC(C(=O)O)N1 23449 [0,0,0,1,0,0|1,0,0]=2 26 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 23450 [0,0,0,1,0,0|1,0,0]=2 27 B10R1.359 CC1(C)NC(C(=O)O)CS1 31823 [0,0,0,1,0,0|1,0,1]=3 28 B10R1.359 O=C(O)C1CCS(=O)(=O)N1 13929 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.361 O=C(O)C1CCC1C(=O)O 35420 [0,0,0,1,0,0|3,0,0]=4 30 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O 26206 [0,0,0,1,0,0|3,0,0]=4 31 B7R0.5 CCCC(C)C(=O)O 2465 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.5 CCC[C@H](C)C(=O)O 5642 [2,0,0,0,0,0|1,0,1]=4 33 B7R0.15 CC[C@H](CO)C(=O)O 14232 [2,0,0,0,0,0|0,1,1]=4 34 B7R0.6 CC(=O)CCC(=O)O 11206 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.6 CC(=O)CNC(C)=O 16497 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.6 CC(=O)NCC(=O)O 8849 [2,0,0,0,0,0|0,0,0]=2 37 B7R0.6 CC(=O)NNC(C)=O 23969 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.6 CC(=O)OCC(=O)Cl 20920 [2,0,0,0,0,0|2,0,0]=4 39 B9R0.11 CC(=O)OC(C)(C)C(=O)Br 17437 [1,1,0,0,0,0|2,0,0]=4 40 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 13169 [1,1,0,0,0,0|2,0,0]=4 41 B9R0.42 CNC(=O)C[C@H](N)C(=O)O 13168 [1,1,0,0,0,0|2,0,0]=4 42 B9R0.42 COC(=O)C[C@H](C)C(=O)O 23241 [1,1,0,0,0,0|1,0,0]=3 43 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [1,1,0,0,0,0|2,0,0]=4 45 B9R0.54 CC(C)C(C(=O)O)C(=O)O 12588 [0,1,0,0,1,0|2,0,0]=4 46 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O 18990 [0,1,0,0,0,1|0,1,1]=4 47 B11R0.108 COC(=O)N[C@H](C(=O)O)C(C)C 27289 [0,2,0,0,0,0|1,0,0]=3 48 B11R0.234 CC(=O)N[C@H](C(=O)O)C(C)(C)C 25313 [0,2,0,0,0,0|1,0,0]=3 49 B9R1.6 O=C(O)C1CCCCN1 7628 [1,0,0,1,0,0|1,0,1]=4 50 B9R1.6 O=C(O)C1CCCCN1 7717 [1,0,0,1,0,0|1,0,1]=4 51 B9R1.6 O=C(O)C1CNCCN1 8582 [1,0,0,1,0,0|1,0,1]=4 52 B9R1.6 O=C(O)C1CSCCN1 11027 [1,0,0,1,0,0|0,0,1]=3 53 B9R1.6 O=C(O)[C@@H]1CCCCN1 5567 [1,0,0,1,0,0|1,0,1]=4 54 B9R1.6 O=C(O)[C@@H]1CNCCN1 13115 [1,0,0,1,0,0|1,0,1]=4 55 B9R1.6 O=C(O)[C@@H]1CNCCN1 15229 [1,0,0,1,0,0|1,0,1]=4 56 B9R1.6 O=C(O)[C@H]1CCCCN1 5635 [1,0,0,1,0,0|1,0,1]=4 57 B9R1.6 O=C(O)[C@H]1CNCCN1 13117 [1,0,0,1,0,0|1,0,1]=4 58 B9R1.6 O=C(O)[C@H]1CNCCN1 6078 [1,0,0,1,0,0|1,0,1]=4 59 B9R1.6 O=C(O)[C@H]1COCCN1 27275 [1,0,0,1,0,0|0,1,1]=4 60 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [1,0,0,1,0,0|2,0,0]=4 61 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [1,0,0,1,0,0|1,0,0]=3 62 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [1,0,0,1,0,0|2,0,0]=4 63 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [1,0,0,1,0,0|1,0,0]=3 64 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [1,0,0,1,0,0|2,0,0]=4 65 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [1,0,0,1,0,0|1,0,0]=3 66 B9R1.27 CCC1C(=O)CCC1=O 35624 [0,0,0,1,1,0|2,0,0]=4 67 B9R1.168 O=C(O)C1(C(=O)O)CC1 32262 [0,0,0,1,1,0|2,0,0]=4 68 B11R1.74 O=C1CC(C(=O)O)NC(=O)N1 12669 [0,1,0,1,0,0|1,1,0]=4 69 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O 6388 [0,1,0,1,0,0|1,0,0]=3 70 B11R1.178 CC(=O)N1CSCC1C(=O)O 21963 [0,1,0,1,0,0|0,0,0]=2 71 B11R1.167 CC(C)[C@@H]1NC(=O)CNC1=O 9905 [0,1,0,1,0,0|2,0,0]=4 72 B11R1.167 CC(C)[C@H]1NC(=O)CNC1=O 9904 [0,1,0,1,0,0|2,0,0]=4 73 B11R1.277 C[C@@H]1NC(=O)[C@H](CO)NC1=O 16269 [0,1,0,1,0,0|1,1,0]=4 74 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 31810 [0,1,0,1,0,0|1,0,0]=3 75 B11R1.23 COC(=O)[C@H]1CNCC(=O)N1 31809 [0,1,0,1,0,0|1,0,0]=3 76 B11R1.23 COC(=O)[C@H]1CNCC(=O)N1 31811 [0,1,0,1,0,0|1,0,0]=3 77 B7R0.16 O=C(O)C(O)C(=O)O 2066 [1,0,0,0,1,0|1,1,0]=4 78 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [1,0,0,0,0,1|1,0,0]=3 79 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [1,0,0,0,0,1|2,0,0]=4 80 B9R0.53 CC(=O)NC(C)CC(=O)O 25642 [1,0,0,0,0,1|0,0,0]=2