0 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,0,0,0,0,0|4,0,0]=4 9 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] 15148 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,0,0,0,0,0|4,0,0]=4 14 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,0,0,0,0,0|4,0,0]=4 15 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15139 [0,0,0,0,0,0|4,0,0]=4 16 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15142 [0,0,0,0,0,0|4,0,0]=4 17 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15144 [0,0,0,0,0,0|4,0,0]=4 18 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15146 [0,0,0,0,0,0|4,0,0]=4 19 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,0,0,0,0,0|4,0,0]=4 20 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,0,0,0,0,0|4,0,0]=4 21 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,0,0,0,0,0|4,0,0]=4 22 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,0,0,0,0,0|4,0,0]=4 23 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,0,0,0,0,0|4,0,0]=4 24 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,0,0,0,0,0|4,0,0]=4 25 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,0,0,0,0,0|4,0,0]=4 26 B8R0.23 [*]C(=O)[C@@H](N)CC(N)=O 24967 [0,0,0,0,0,0|4,0,0]=4 27 B7R0.2 C=CC(C)CC(=O)O 21406 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.2 CCC(C)CC(=O)O 11272 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.2 CN\C(C)=C\C(C)=O 12814 [1,0,0,0,0,0|2,0,1]=4 32 B7R0.5 CCCC(C)C(=O)Cl 21794 [1,0,0,0,0,0|2,0,1]=4 33 B7R0.5 CCCC(C)C(=O)O 2465 [1,0,0,0,0,0|2,0,1]=4 34 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,0,0,0,0,0|2,0,1]=4 35 B7R0.6 C=C(C)CCC(C)=O 25282 [1,0,0,0,0,0|2,0,0]=3 36 B7R0.6 CC(=O)CCC(=O)O 11206 [1,0,0,0,0,0|2,0,0]=3 37 B7R0.6 CC(=O)CNC(C)=O 16497 [1,0,0,0,0,0|1,0,0]=2 38 B7R0.6 CC(=O)NCC(=O)O 8849 [1,0,0,0,0,0|2,0,0]=3 39 B7R0.6 CC(=O)NNC(C)=O 23969 [1,0,0,0,0,0|2,0,0]=3 40 B7R0.6 CC(=O)OCC(=O)Cl 20920 [1,0,0,0,0,0|1,0,0]=2 41 B9R0.11 CC(=O)OC(C)(C)C(=O)Br 17437 [0,1,0,0,0,0|1,0,0]=2 42 B9R0.23 CCC(=O)C(C)CN(C)C 44881 [0,1,0,0,0,0|3,0,0]=4 43 B9R0.23 COC(=O)C(N)CC(=O)O 25026 [0,1,0,0,0,0|3,0,0]=4 44 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 13176 [0,1,0,0,0,0|3,0,0]=4 45 B9R0.23 COC(=O)[C@@H](N)CC(N)=O 18984 [0,1,0,0,0,0|3,0,0]=4 46 B9R0.23 COC(=O)[C@H](N)CC(=O)O 25017 [0,1,0,0,0,0|3,0,0]=4 47 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 12963 [0,1,0,0,0,0|2,0,0]=3 48 B9R0.39 CC(=O)N[C@@H](CS)C(N)=O 32309 [0,1,0,0,0,0|2,0,0]=3 49 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 13169 [0,1,0,0,0,0|3,0,0]=4 50 B9R0.42 CNC(=O)C[C@H](N)C(=O)O 13168 [0,1,0,0,0,0|3,0,0]=4 51 B9R0.42 COC(=O)C[C@H](C)C(=O)O 23241 [0,1,0,0,0,0|2,0,0]=3 52 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [0,1,0,0,0,0|3,0,0]=4 53 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [0,1,0,0,0,0|3,0,0]=4 54 B9R1.35 CC(=O)C1=CC=C(C)O1 6971 [0,0,0,1,0,0|1,0,2]=4 55 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,1,0,0|2,0,0]=3 56 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,0,0,1,0,0|2,0,0]=3 57 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,0,0,1,0,0|1,0,0]=2 58 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,0,0,1,0,0|2,0,0]=3 59 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,0,0,1,0,0|1,0,0]=2 60 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,0,0,1,0,0|2,0,0]=3 61 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,1,0,0|3,0,0]=4 62 B9R1.69 CC1CN(C)CCC1=O 14069 [0,0,0,1,0,0|3,0,0]=4 63 B7R0.16 NC(=O)C(N)C(N)=O 24631 [0,0,0,0,1,0|3,0,0]=4 64 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,0,0,0,1,0|3,0,0]=4 65 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [0,0,0,0,0,1|1,1,0]=3 66 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,0,0,0,0,1|3,0,0]=4 67 B9R0.53 CC(=O)NC(C)CC(=O)O 25642 [0,0,0,0,0,1|2,0,0]=3 68 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.2 CC(Cl)OC(=O)Cl 17418 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.4 C=CCOC(=O)Cl 20427 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.4 CC(=O)OCCBr 19081 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.3 CC[C@@H](C)C(=O)O 32186 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.3 CN[C@@H](C)C(=O)O 24906 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.3 COC(=O)C(C)=O 35415 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.3 CON(C)C(C)=O 12775 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.3 C\C=C(/C)C(=O)O 30426 [2,0,0,0,0,0|1,0,1]=4 79 B8R0.5 COCC(C)OC(C)=O 4049 [1,1,0,0,0,0|0,0,1]=3 80 B8R0.16 COC(CC(C)=O)OC 13759 [1,1,0,0,0,0|2,0,0]=4 81 B8R0.9 COC(=O)CCC(=O)Cl 13239 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.9 NCC(=O)CCC(=O)O 29927 [1,1,0,0,0,0|2,0,0]=4 83 B8R0.9 NCC(=O)NCC(=O)O 14973 [1,1,0,0,0,0|2,0,0]=4 84 B10R0.44 COC(=O)CC(C)CC(=O)[O-] 29219 [0,1,0,0,0,1|2,0,0]=4 85 B10R0.44 COC(=O)\C=C(/C)NC(C)=O 25558 [0,1,0,0,0,1|1,0,1]=4 86 B10R0.47 COC(=O)CC(C)(C)C(=O)O 33985 [0,2,0,0,0,0|2,0,0]=4 87 B10R0.141 COC(=O)C(C)(C)CC(=O)O 27854 [0,2,0,0,0,0|2,0,0]=4 88 B10R0.46 COC(=O)CC(N)C(=O)OC 25027 [0,2,0,0,0,0|2,0,0]=4 89 B10R0.46 COC(=O)C[C@@H](N)C(=O)OC 25021 [0,2,0,0,0,0|2,0,0]=4 90 B10R0.46 COC(=O)C[C@@H](O)C(=O)OC 6781 [0,2,0,0,0,0|2,0,0]=4 91 B10R0.46 COC(=O)C[C@H](N)C(=O)OC 10903 [0,2,0,0,0,0|2,0,0]=4 92 B10R0.46 COC(=O)C[C@H](O)C(=O)OC 6778 [0,2,0,0,0,0|2,0,0]=4 93 B10R0.54 COC(=O)[C@H](CCl)NC(C)=O 23290 [0,2,0,0,0,0|1,0,0]=3 94 B10R0.162 CC(=O)NC(C(C)=O)C(C)=O 25299 [0,2,0,0,0,0|1,0,0]=3 95 B10R0.26 CCCC(=O)NC(C)C(=O)O 11859 [0,2,0,0,0,0|2,0,0]=4 96 B8R1.1 O=C1CCC(CO)O1 21691 [1,0,0,1,0,0|0,0,2]=4 97 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [1,0,0,1,0,0|0,0,2]=4 98 B8R1.1 O=C1CC[C@H](CO)O1 21692 [1,0,0,1,0,0|0,0,2]=4 99 B8R1.18 CC1=C(C)OC(=O)O1 2328 [1,0,0,1,0,0|1,0,1]=4 100 B8R1.18 CC1=NC(C)=C(C)O1 8636 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.18 CC1=NC(C)OC1C 8654 [1,0,0,1,0,0|1,0,1]=4 102 B8R1.5 CC1CCCCC1=O 15725 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.5 CC1CNCCC1=O 15830 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.7 CC(=O)C1CCCC1 16480 [1,0,0,1,0,0|1,0,1]=4 105 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.23 O=C1CC(C(=O)O)C1 14220 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.3 O=C1CCC(=O)CC1 13686 [1,0,0,1,0,0|1,0,0]=3 110 B8R1.3 O=C1CCC(=O)NC1 20071 [1,0,0,1,0,0|1,0,0]=3 111 B8R1.50 CC1C(=O)CCC1=O 2206 [0,0,0,1,1,0|0,0,0]=2 112 B8R1.50 O=C1CCC(=O)N1Cl 13763 [0,0,0,1,1,0|2,0,0]=4 113 B8R1.50 O=C1CCC(=O)N1I 12908 [0,0,0,1,1,0|2,0,0]=4 114 B8R1.50 O=C1CCC(=O)N1O 10972 [0,0,0,1,1,0|2,0,0]=4 115 B10R1.13 CC(=O)N1CCC(=O)CC1 19615 [0,0,0,1,0,1|2,0,0]=4 116 B10R1.13 NC(=O)C1CCC(=O)CC1 26304 [0,0,0,1,0,1|2,0,0]=4 117 B10R1.13 O=C1CCC(C(=O)O)CC1 12606 [0,0,0,1,0,1|2,0,0]=4 118 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 6964 [0,0,0,1,0,1|1,0,1]=4 119 B10R1.560 CC1(C)CC(=O)C(C)(C)O1 23484 [0,1,0,1,0,0|1,0,1]=4 120 B10R1.14 COC(=O)C1CCC(=O)C1 15798 [0,1,0,1,0,0|1,0,0]=3 121 B10R1.14 COC(=O)C1CNC(=O)C1 35685 [0,1,0,1,0,0|2,0,0]=4 122 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 10949 [0,1,0,1,0,0|1,0,0]=3 123 B10R1.14 COC(=O)[C@H]1CCC(=O)N1 35210 [0,1,0,1,0,0|1,0,0]=3 124 B10R1.194 CN1C(=O)CCC1C(=O)O 34580 [0,1,0,1,0,0|2,0,0]=4 125 B10R1.113 O=C1CCCC(C(=O)O)N1 23449 [0,1,0,1,0,0|2,0,0]=4 126 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 23450 [0,1,0,1,0,0|2,0,0]=4 127 B8R0.28 CC(=O)CCC=C(C)C 35423 [1,0,0,0,0,1|2,0,0]=4 128 B10R0.98 CC(=O)OCCC(Cl)C(C)=O 36260 [0,0,0,0,0,2|1,0,0]=3