0 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.2 CC(=O)CC(C)C M20232 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.2 CC(C)=CC(=O)O M19993 [0,0,0,0,0,0|0,0,0]=0 4 B6R0.2 CC(C)CC(=O)O M20269 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.2 CC(C)CC(N)=O M14938 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.2 CC(N)CC(=O)O M24529 [0,0,0,0,0,0|1,0,2]=3 7 B6R0.2 CC(O)CC(=O)O M19752 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.2 CN(C)CC(=O)O M17822 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,0,0,0,0,0|1,0,2]=3 10 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.2 O=C(O)CC(=O)O M20038 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.1 CC(C)=CCO M19629 [1,0,0,0,0,0|0,0,1]=2 13 B5R0.1 CC(C)\C=N\O M19919 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.1 CCCC(=O)O M19749 [1,0,0,0,0,0|0,0,2]=3 15 B5R0.1 CCCC(=O)[O-] M12232 [1,0,0,0,0,0|0,0,3]=4 16 B5R0.1 CCOC(N)=O M14805 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CNCC(=O)O M17800 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.1 C\C=C\C(=O)O M19987 [1,0,0,0,0,0|0,0,0]=1 19 B5R0.1 NCCC(=O)O M10320 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.1 NOCC(=O)O M20571 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.2 COC(=O)CC(C)=O M19541 [0,1,0,0,0,0|1,0,1]=3 22 B7R0.2 NCC(O)CC(=O)O M16625 [0,1,0,0,0,0|1,0,2]=4 23 B7R0.9 CC(C)(O)CC(=O)O M15365 [0,1,0,0,0,0|0,0,2]=3 24 B7R0.9 C[N+](C)(C)CC(=O)O M15185 [0,1,0,0,0,0|1,0,1]=3 25 B7R0.9 C[N+](C)(C)CC(=O)[O-] M10307 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,1,0,0,0,0|0,0,1]=2 28 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,1,0,0,0,0|0,0,2]=3 29 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,1,0,0,0,0|0,0,2]=3 30 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,1,0,0,0,0|0,0,2]=3 31 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,1,0,0,0,0|0,0,2]=3 32 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,1,0,0,0,0|1,0,2]=4 33 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,1,0,0,0,0|2,0,1]=4 36 B7R1.2 CC1=CC(N)=NO1 M10297 [0,0,0,1,0,0|3,0,0]=4 37 B7R1.2 CC1=CCC(=O)O1 M21296 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.2 O=C1CCC(=O)O1 M27015 [0,0,0,1,0,0|3,0,0]=4 39 B5R0.5 C=C(C)C(N)=O M29491 [0,0,0,0,1,0|1,0,1]=3 40 B5R0.5 CC(=O)C(=O)O M19559 [0,0,0,0,1,0|1,0,0]=2 41 B5R0.5 CC(=O)C(=O)[O-] M14821 [0,0,0,0,1,0|1,0,1]=3 42 B5R0.5 CC(=O)C(=O)[O-] M20910 [0,0,0,0,1,0|1,0,1]=3 43 B5R0.5 CC(=O)C(C)=O M19605 [0,0,0,0,1,0|2,0,0]=3 44 B5R0.5 CC(C)C(=O)O M19754 [0,0,0,0,1,0|0,0,1]=2 45 B5R0.5 CC(N)C(=O)O M18817 [0,0,0,0,1,0|1,0,1]=3 46 B5R0.5 CC(O)C(=O)[O-] M28339 [0,0,0,0,1,0|1,0,2]=4 47 B5R0.5 C[C@@H](N)C(=O)O M19597 [0,0,0,0,1,0|1,0,1]=3 48 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,0,0,0,1,0|1,0,1]=3 49 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [0,0,0,0,1,0|1,0,2]=4 50 B5R0.5 C[C@H](O)C(=O)O M19665 [0,0,0,0,1,0|1,0,1]=3 51 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [0,0,0,0,1,0|1,0,2]=4 52 B5R0.5 NC(=O)C(=O)[O-] M22595 [0,0,0,0,1,0|2,0,1]=4 53 B5R0.5 O=C(O)C(=O)O M18023 [0,0,0,0,1,0|2,0,0]=3 54 B5R0.5 O=C(O)C(=O)O M19862 [0,0,0,0,1,0|2,0,0]=3 55 B7R0.6 CC(=O)CCC(=O)O M20243 [0,0,0,0,0,1|1,0,1]=3 56 B7R0.6 CC(=O)NCC(=O)O M19625 [0,0,0,0,0,1|1,0,1]=3 57 B7R0.6 CC(C)CCC(=O)O M27056 [0,0,0,0,0,1|0,0,2]=3 58 B7R0.6 N=C(N)NCC(=O)O M18468 [0,0,0,0,0,1|2,0,1]=4 59 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [0,0,0,0,0,1|2,0,0]=3 60 B7R0.6 O=C(O)CCC(=O)O M10390 [0,0,0,0,0,1|2,0,1]=4 61 B7R0.6 O=C(O)\C=C/C(=O)O M19545 [0,0,0,0,0,1|2,0,0]=3 62 B7R0.6 O=C(O)\C=C\C(=O)O M17809 [0,0,0,0,0,1|2,0,0]=3 63 B7R0.6 O=C(O)\C=C\C(=O)O M18226 [0,0,0,0,0,1|2,0,0]=3 64 B7R0.6 O=C([O-])\C=C\C(=O)[O-] M11711 [0,0,0,0,0,1|2,0,1]=4 65 B4R0.1 C=CC(=O)O M19691 [2,0,0,0,0,0|0,0,0]=2 66 B4R0.1 C=CC(N)=O M20290 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.1 CC(=O)NO M14966 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 CC(C)CO M20289 [2,0,0,0,0,0|0,0,2]=4 69 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|0,0,1]=3 70 B4R0.1 COC(N)=O M15223 [2,0,0,0,0,0|2,0,0]=4 71 B4R0.1 NCC(=O)O M18816 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.1 O=C(O)CO M20606 [2,0,0,0,0,0|1,0,1]=4 73 B4R0.1 O=CC(=O)O M19632 [2,0,0,0,0,0|1,0,0]=3 74 B6R0.3 CC(=O)\C(C)=N\O M15109 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.3 CCC(=O)C(=O)O M19854 [1,1,0,0,0,0|0,0,1]=3 76 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,1,0,0,0,0|0,0,2]=4 77 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,1,0,0,0,0|0,0,2]=4 78 B6R0.3 C\C=C(/C)C(=O)O M20293 [1,1,0,0,0,0|0,0,0]=2 79 B6R0.3 C\C=C(\C)C(=O)O M18821 [1,1,0,0,0,0|0,0,0]=2 80 B6R0.3 O=C(O)C(=O)CBr M20515 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.4 C=CCCC(=O)O M21389 [1,1,0,0,0,0|0,0,2]=4 82 B6R0.4 CCCCC(=O)O M19748 [1,1,0,0,0,0|0,0,2]=4 83 B6R0.4 CCOCC(=O)O M28131 [1,1,0,0,0,0|0,0,2]=4 84 B6R0.4 CSCCC(=O)O M20021 [1,1,0,0,0,0|0,0,2]=4 85 B6R0.4 NCCCC(=O)O M15043 [1,1,0,0,0,0|0,0,2]=4 86 B6R0.4 O=CNCC(=O)O M19686 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.7 CC(C)(N)C(=O)O M19646 [0,1,0,0,1,0|0,0,1]=3 88 B6R0.7 CC(C)(O)C(=O)O M19643 [0,1,0,0,1,0|0,0,1]=3 89 B8R0.9 COC(=O)\C=C\C(=O)O M26304 [0,1,0,0,0,1|1,0,0]=3 90 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,1,0,0,0,1|1,0,1]=4 91 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,1,0,0,0,1|1,0,1]=4 92 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [0,1,0,0,0,1|2,0,0]=4 93 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,1,0,0,0,1|1,0,1]=4 94 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,1,0,0,0,1|0,0,2]=4 95 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,1,0,0,0,1|0,0,1]=3 96 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,1,0,0,0,1|0,0,2]=4 97 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,1,0,0,0,1|0,0,2]=4 98 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,1,0,0,0,1|0,0,2]=4 99 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,1,0,0,0,1|0,0,2]=4 100 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,1,0,0,0,1|2,0,0]=4 101 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,1,0,0,0,1|2,0,0]=4 102 B8R0.23 O=C(O)CC(=O)C(=O)O M19690 [0,1,0,0,0,1|2,0,0]=4 103 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,2,0,0,0,0|0,0,1]=3 104 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O M24252 [0,2,0,0,0,0|0,0,2]=4 105 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O M20000 [0,2,0,0,0,0|0,0,2]=4 106 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M15808 [0,2,0,0,0,0|0,0,2]=4 107 B8R0.5 CCOC(=O)CC(=O)O M19544 [0,2,0,0,0,0|1,0,1]=4 108 B8R0.16 CSC(=C[N+](=O)[O-])SC M11494 [0,2,0,0,0,0|1,0,1]=4 109 B8R0.19 COC(=O)CC(=O)OC M20375 [0,2,0,0,0,0|1,0,1]=4 110 B8R0.27 CC(C)(O)C(O)C(=O)O M28415 [0,2,0,0,0,0|0,0,2]=4 111 B8R0.27 CC(C)(S)C(N)C(=O)O M14864 [0,2,0,0,0,0|0,0,2]=4 112 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O M14865 [0,2,0,0,0,0|0,0,2]=4 113 B8R1.3 Cc1ccc(O)cc1 M19480 [0,0,0,1,0,1|1,0,1]=4 114 B8R1.3 Cc1ccc(O)cc1 M20004 [0,0,0,1,0,1|1,0,1]=4 115 B8R1.1 NCc1cc(=O)no1 M27306 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.18 CC1=CC(=O)C(C)O1 M27545 [0,1,0,1,0,0|2,0,0]=4 117 B8R1.50 CC1=C(O)C(=O)CO1 M29509 [0,1,0,1,0,0|2,0,0]=4 118 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,0,0,0,0,2|1,0,0]=3 119 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,0,0,0,0,2|1,0,1]=4