0 B7R0.6 CC(=O)CCC(C)=O 27195 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)CNC(C)=O 18453 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(=O)NCC(=O)O 02611 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 O=C(O)CCC(=O)O 01465 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.6 O=C(O)CCC(=O)O 30165 [0,0,0,0,0,0|0,0,2]=2 5 B7R0.6 O=C(O)\C=C/C(=O)O 01181 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.6 O=C([O-])CCC(=O)[O-] 29802 [0,0,0,0,0,0|0,0,4]=4 7 B7R0.6 O=C([O-])\C=C/C(=O)[O-] 01182 [0,0,0,0,0,0|0,0,2]=2 8 B8R0.9 COC(=O)NCC(=O)O 06723 [0,1,0,0,0,0|1,0,1]=3 9 B8R0.9 NCC(=O)CCC(=O)O 01433 [0,1,0,0,0,0|1,0,2]=4 10 B8R0.9 NCC(=O)NCC(=O)O 00165 [0,1,0,0,0,0|2,0,1]=4 11 B8R0.9 O=C(O)CNC(=O)CCl 07991 [0,1,0,0,0,0|2,0,1]=4 12 B8R0.23 C=C(NC(C)=O)C(=O)O 11790 [0,1,0,0,0,0|2,0,0]=3 13 B8R0.23 CC(=O)NC(C)C(=O)O 04330 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 02604 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.23 CC(=O)N[C@H](C)C(=O)O 02605 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.23 NC(=O)CC(N)C(=O)O 21823 [0,1,0,0,0,0|1,0,2]=4 17 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 00454 [0,1,0,0,0,0|1,0,2]=4 18 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00026 [0,1,0,0,0,0|1,0,2]=4 19 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00464 [0,1,0,0,0,0|1,0,2]=4 20 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 04418 [0,1,0,0,0,0|1,0,2]=4 21 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 05944 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.23 NC(CC(=O)O)C(=O)O 00626 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 00028 [0,1,0,0,0,0|0,0,2]=3 24 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 00027 [0,1,0,0,0,0|0,0,3]=4 25 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 00794 [0,1,0,0,0,0|0,0,3]=4 26 B8R0.23 N[C@H](CC(=O)O)C(=O)O 00370 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.23 O=C(O)CC(=O)C(=O)O 01460 [0,1,0,0,0,0|0,0,1]=2 28 B8R0.23 O=C(O)CC(O)C(=O)O 21853 [0,1,0,0,0,0|0,0,2]=3 29 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 21933 [0,1,0,0,0,0|0,0,2]=3 30 B8R0.23 O=C(O)C[C@H](O)C(=O)O 01183 [0,1,0,0,0,0|0,0,2]=3 31 B8R0.23 O=C(O)C[C@H](O)C(=O)[O-] 21494 [0,1,0,0,0,0|0,0,3]=4 32 B8R0.29 O=C(O)CCP(=O)(O)O 31335 [0,1,0,0,0,0|1,0,2]=4 33 B8R1.3 CC1=CC=C(O)C=C1 02046 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.3 CC1=CN=C(O)C=C1 28671 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.3 CC1=NC=C(O)C=C1 27039 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.3 NC1=CC=C(O)C=N1 29569 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.3 NC1=CNC(=O)C=C1 29435 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.3 NC1=NC=C(O)C=C1 17752 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.3 O=C1C=CC(=O)NN1 01495 [0,0,0,1,0,0|2,0,0]=3 40 B8R1.3 OC1=CC=C(Br)C=N1 25760 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.3 OC1=CC=C(Cl)N=C1 28255 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.3 OC1=CC=C(F)C=C1 31762 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.3 OC1=CC=C(F)C=N1 29416 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.3 OC1=CN=C(Br)C=C1 28860 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.3 OC1=NC=C(Cl)C=C1 27022 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.3 OC1=NC=C(I)C=C1 25749 [0,0,0,1,0,0|3,0,0]=4 47 B6R0.2 CC(=O)CC(C)=O 02346 [0,0,0,0,1,0|2,0,1]=4 48 B6R0.2 CC(=O)OC(C)=O 00819 [0,0,0,0,1,0|3,0,0]=4 49 B6R0.2 CC(=O)OC(C)=O 30148 [0,0,0,0,1,0|3,0,0]=4 50 B6R0.2 NC(=O)NC(N)=O 22844 [0,0,0,0,1,0|3,0,0]=4 51 B6R0.2 O=C(O)CC(=O)O 02873 [0,0,0,0,1,0|0,0,1]=2 52 B6R0.2 O=C([O-])CC(=O)[O-] 01959 [0,0,0,0,1,0|0,0,3]=4 53 B8R0.28 CC(=O)NCCC(=O)O 01739 [0,0,0,0,0,1|1,0,2]=4 54 B8R0.28 NC(=O)NCCC(=O)O 07027 [0,0,0,0,0,1|1,0,2]=4 55 B8R0.28 O=C(O)CNCC(=O)O 06898 [0,0,0,0,0,1|0,0,2]=3 56 B8R0.28 O=C(O)O[Pt]OC(=O)O 28783 [0,0,0,0,0,1|2,0,0]=3 57 B5R0.1 C\C=C\C(=O)O 26844 [2,0,0,0,0,0|0,0,1]=3 58 B5R0.1 O=C(O)\C=C/Br 16527 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.1 O=C(O)\C=C/I 16560 [2,0,0,0,0,0|1,0,0]=3 60 B7R0.4 C\C=C\C=C\C(=O)O 01526 [1,1,0,0,0,0|1,0,0]=3 61 B7R0.4 C\C=C\C=C\C(=O)[O-] 22224 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.5 C[C@H](NC=O)C(=O)O 04404 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.7 NC(CCC(=O)O)C(=O)O 00349 [0,1,0,0,0,1|0,0,2]=4 64 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 00161 [0,1,0,0,0,1|0,0,2]=4 65 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 00155 [0,1,0,0,0,1|0,0,2]=4 66 B9R0.7 O=C(O)CCC(=O)C(=O)O 00070 [0,1,0,0,0,1|0,0,1]=3 67 B9R0.7 O=C(O)CCC(=O)C(=O)O 03561 [0,1,0,0,0,1|0,0,1]=3 68 B9R0.53 CC(CC(=O)O)CC(=O)O 29812 [0,1,0,0,0,1|0,0,2]=4 69 B9R0.53 NC(CC(=O)O)CC(=O)O 12949 [0,1,0,0,0,1|0,0,2]=4 70 B9R0.23 COC(=O)C(=O)CC(C)=O 24913 [0,2,0,0,0,0|1,0,1]=4 71 B9R0.23 COC(=O)C(N)CC(=O)O 06035 [0,2,0,0,0,0|0,0,2]=4 72 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 02695 [0,2,0,0,0,0|0,0,2]=4 73 B9R0.23 COC(=O)[C@H](N)CC(=O)O 14938 [0,2,0,0,0,0|0,0,2]=4 74 B9R0.24 COC(=O)C#CC(=O)OC 24537 [0,2,0,0,0,0|0,0,2]=4 75 B9R0.42 COC(=O)CC(N)C(=O)O 06033 [0,2,0,0,0,0|0,0,2]=4 76 B9R0.42 COC(=O)C[C@@H](N)C(=O)O 05942 [0,2,0,0,0,0|0,0,2]=4 77 B9R0.42 COC(=O)C[C@H](N)C(=O)O 05886 [0,2,0,0,0,0|0,0,2]=4 78 B9R0.39 CNC(CC(=O)O)C(=O)O 12425 [0,2,0,0,0,0|0,0,2]=4 79 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O 06337 [0,2,0,0,0,0|0,0,2]=4 80 B9R0.39 CN[C@H](CC(=O)O)C(=O)O 06339 [0,2,0,0,0,0|0,0,2]=4 81 B9R0.57 C=C(OP(=O)(O)O)C(=O)O 00241 [0,2,0,0,0,0|2,0,0]=4 82 B9R0.57 C=C(OP(=O)(O)O)C(=O)O 00377 [0,2,0,0,0,0|2,0,0]=4 83 B9R0.57 C=C(OP(=O)([O-])O)C(=O)O 09711 [0,2,0,0,0,0|2,0,0]=4 84 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 24476 [0,2,0,0,0,0|0,0,2]=4 85 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 31896 [0,2,0,0,0,0|0,0,2]=4 86 B9R0.79 O=C(O)[C@H](Br)[C@H](Br)C(=O)O 27785 [0,2,0,0,0,0|0,0,2]=4 87 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 01635 [0,2,0,0,0,0|0,0,2]=4 88 B7R1.2 O=C1C=CC(=O)O1 02328 [1,0,0,1,0,0|0,0,0]=2 89 B7R1.2 O=C1CCC(=O)O1 02106 [1,0,0,1,0,0|0,0,2]=4 90 B7R1.3 OC1=CC=CN=C1 02324 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.3 OC1=NC=CC=C1 02323 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.35 CC1=NC(C(=O)O)=CS1 17250 [0,0,0,1,0,1|2,0,0]=4 93 B9R1.35 NC1=NC(C(=O)O)=CS1 17055 [0,0,0,1,0,1|2,0,0]=4 94 B9R1.35 O=C(O)C1=CC=C(Br)S1 27864 [0,0,0,1,0,1|1,1,0]=4 95 B9R1.35 O=C(O)C1=CC=C(Cl)S1 27602 [0,0,0,1,0,1|1,1,0]=4 96 B9R1.35 O=C(O)C1=CN=C(Br)S1 24728 [0,0,0,1,0,1|1,1,0]=4 97 B9R1.35 O=C(O)C1=CSC(Br)=C1 30711 [0,0,0,1,0,1|2,0,0]=4 98 B9R1.35 O=C(O)C1=CSC(Br)=N1 24727 [0,0,0,1,0,1|2,0,0]=4 99 B9R1.35 O=C1C=C(C(=O)O)CC1 24056 [0,0,0,1,0,1|1,0,1]=4 100 B9R1.35 O=C1NC=C(C(=O)O)N1 17662 [0,0,0,1,0,1|1,0,0]=3 101 B9R1.1 O=CC1=CC=C(O)C=C1 03776 [0,1,0,1,0,0|2,0,0]=4 102 B9R1.1 OCC1=CC=C(O)C=C1 00198 [0,1,0,1,0,0|2,0,0]=4 103 B9R1.69 CC1=C(O)C=CC(O)=C1 30342 [0,1,0,1,0,0|2,0,0]=4 104 B5R0.5 CC(=O)C(=O)O 01522 [0,0,0,0,2,0|1,0,0]=3 105 B5R0.5 CC(=O)C(=O)[O-] 01189 [0,0,0,0,2,0|1,0,1]=4 106 B5R0.5 CC(O)C(=O)O 32027 [0,0,0,0,2,0|1,0,1]=4 107 B5R0.5 C[C@@H](O)C(=O)O 08023 [0,0,0,0,2,0|1,0,1]=4 108 B5R0.5 C[C@H](O)C(=O)O 21919 [0,0,0,0,2,0|1,0,1]=4 109 B5R0.5 NC(=O)C(=O)[O-] 00374 [0,0,0,0,2,0|1,0,1]=4 110 B5R0.5 NC(=O)C(N)=O 27158 [0,0,0,0,2,0|2,0,0]=4 111 B5R0.5 O=C(Cl)C(=O)Cl 29567 [0,0,0,0,2,0|2,0,0]=4 112 B5R0.5 O=C(O)C(=O)O 00328 [0,0,0,0,2,0|0,0,0]=2 113 B5R0.5 O=C(O)C(=O)O 01241 [0,0,0,0,2,0|0,0,0]=2 114 B5R0.5 O=C([O-])C(=O)[O-] 01252 [0,0,0,0,2,0|0,0,2]=4 115 B5R0.5 O=C([O-])C(=O)[O-] 01267 [0,0,0,0,2,0|0,0,2]=4 116 B5R0.5 O=C([O-])C(=O)[O-] 26493 [0,0,0,0,2,0|0,0,2]=4 117 B9R0.55 O=C(O)CCCCC(=O)O 30373 [0,0,0,0,0,2|0,0,2]=4