0 B7R0.2 COC(=O)CC(C)=O M19541 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.2 NCC(O)CC(=O)O M16625 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.2 CC(=O)CC(=O)[O-] M19764 [1,0,0,0,0,0|1,0,2]=4 4 B6R0.2 CC(=O)CC(=O)[O-] M24625 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.2 CC(=O)CC(C)C M20232 [1,0,0,0,0,0|1,0,0]=2 6 B6R0.2 CC(C)=CC(=O)O M19993 [1,0,0,0,0,0|0,0,2]=3 7 B6R0.2 CC(C)CC(=O)O M20269 [1,0,0,0,0,0|0,0,0]=1 8 B6R0.2 CC(C)CC(N)=O M14938 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.2 CC(N)CC(=O)O M24529 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.2 CC(O)CC(=O)O M19752 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 CN(C)CC(=O)O M17822 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.2 O=C(O)CC(=O)O M20038 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 C#CCCC(=O)O M15288 [1,0,0,0,0,0|0,0,2]=3 16 B6R0.4 C=CCCC(=O)O M21389 [1,0,0,0,0,0|0,0,2]=3 17 B6R0.4 CCCCC(=O)O M19748 [1,0,0,0,0,0|0,0,0]=1 18 B6R0.4 CCCCC(C)=O M20883 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.4 CCOCC(=O)O M28131 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.4 CSCCC(=O)O M20021 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.4 NCCCC(=O)O M15043 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.4 O=CNCC(=O)O M19686 [1,0,0,0,0,0|2,0,1]=4 23 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,1,0,0,0,0|0,0,1]=2 24 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O M24252 [0,1,0,0,0,0|0,0,0]=1 25 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O M20000 [0,1,0,0,0,0|0,0,0]=1 26 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M15808 [0,1,0,0,0,0|0,0,0]=1 27 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO M19970 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.5 CCOC(=O)CC(=O)O M19544 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.5 CCOC(=O)CC(=O)[O-] M27553 [0,1,0,0,0,0|1,0,2]=4 30 B8R0.19 COC(=O)CC(=O)OC M20375 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.23 CN(CC(=O)O)C(=N)N M19635 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 CN(CC(=O)O)C(=N)N M27541 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,1,0,0,0,0|2,0,1]=4 41 B8R1.1 CCC1CCC(=O)O1 M21388 [0,0,0,1,0,0|2,0,0]=3 42 B8R1.4 CC1CCNC(=N)C1 M27452 [0,0,0,1,0,0|2,0,0]=3 43 B6R0.3 CC(CN)C(=O)O M19753 [0,0,0,0,1,0|1,0,0]=2 44 B6R0.3 CCC(=O)C(=O)O M19854 [0,0,0,0,1,0|1,0,1]=3 45 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,0,0,0,1,0|1,0,1]=3 46 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,0,0,0,1,0|1,0,0]=2 47 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,0,0,0,1,0|1,0,0]=2 48 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,0,0,0,1,0|1,0,0]=2 49 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,0,0,0,1,0|1,0,0]=2 50 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,0,0,0,1,0|0,0,2]=3 51 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,0,0,0,1,0|0,0,2]=3 52 B6R0.3 NC(CO)C(=O)O M18819 [0,0,0,0,1,0|2,0,0]=3 53 B6R0.3 NC(CO)C(=O)O M21581 [0,0,0,0,1,0|2,0,0]=3 54 B6R0.3 NC(CS)C(=O)O M18739 [0,0,0,0,1,0|2,0,0]=3 55 B6R0.3 NC(CS)C(=O)O M21191 [0,0,0,0,1,0|2,0,0]=3 56 B6R0.3 NCC(N)C(=O)O M19732 [0,0,0,0,1,0|2,0,0]=3 57 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,0,0,0,1,0|2,0,0]=3 58 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,0,0,0,1,0|2,0,0]=3 59 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,0,0,0,1,0|2,0,0]=3 60 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,0,0,0,1,0|2,0,0]=3 61 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,0,0,0,1,0|2,0,0]=3 62 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,0,0,0,1,0|2,0,0]=3 63 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,0,0,0,1,0|2,0,0]=3 64 B6R0.3 O=C(O)C(=O)CBr M20515 [0,0,0,0,1,0|2,0,1]=4 65 B8R0.9 C=CC(N)CCC(=O)O M11617 [0,0,0,0,0,1|1,0,2]=4 66 B8R0.9 C=CC(N)CCC(=O)O M15272 [0,0,0,0,0,1|1,0,2]=4 67 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,0,0,0,0,1|2,0,1]=4 68 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,0,0,0,0,1|2,0,1]=4 69 B5R0.1 CC(C)\C=N\O M19919 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|0,0,0]=2 71 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|0,0,1]=3 72 B5R0.1 CCOC(N)=O M14805 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.1 C[C@H](O)CCO M23286 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.1 C\C=C\C(=O)O M19987 [2,0,0,0,0,0|0,0,2]=4 76 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|1,0,0]=3 77 B5R0.1 NCCS(=O)O M20061 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.1 NOCC(=O)O M20571 [2,0,0,0,0,0|2,0,0]=4 79 B5R0.3 CCC(C)C=O M19674 [2,0,0,0,0,0|0,0,0]=2 80 B5R0.3 O=CC(O)CO M19681 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.3 OCC(O)CO M19631 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.3 OCC(S)CS M15209 [2,0,0,0,0,0|2,0,0]=4 83 B7R0.9 CC(C)(O)CC(=O)O M15365 [1,1,0,0,0,0|0,0,0]=2 84 B7R0.9 CC(O)CC(C)(C)O M10306 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.9 C[N+](C)(C)CC(=O)O M15185 [1,1,0,0,0,0|1,0,0]=3 86 B7R0.9 C[N+](C)(C)CC(=O)[O-] M10307 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.16 CC(C)C(=O)C(=O)O M19994 [1,1,0,0,0,0|0,0,1]=3 88 B7R0.16 CC(C)C(N)C(=O)O M19036 [1,1,0,0,0,0|0,0,0]=2 89 B7R0.16 CC(C)C(O)C(=O)O M19995 [1,1,0,0,0,0|0,0,0]=2 90 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [1,1,0,0,0,0|0,0,0]=2 91 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [1,1,0,0,0,0|0,0,0]=2 92 B7R0.16 CC(O)C(N)C(=O)O M19037 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.4 CCCCCC(=O)O M19562 [1,1,0,0,0,0|0,0,0]=2 96 B7R0.4 CCCCCC(C)O M28052 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.4 NCCCCC(=O)O M19658 [1,1,0,0,0,0|0,0,0]=2 98 B7R0.6 CC(=O)CCC(=O)O M20243 [1,1,0,0,0,0|0,0,1]=3 99 B7R0.6 CC(=O)NCC(=O)O M19625 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.6 CC(C)CCC(=O)O M27056 [1,1,0,0,0,0|0,0,0]=2 101 B7R0.6 O=C(O)CCC(=O)O M10390 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [1,1,0,0,0,0|2,0,0]=4 103 B7R0.8 NCCCP(=O)(O)O M28162 [1,1,0,0,0,0|2,0,0]=4 104 B7R0.8 NCCCS(=O)(=O)O M14268 [1,1,0,0,0,0|2,0,0]=4 105 B7R0.13 CCC(C)(O)C(=O)O M20265 [0,1,0,0,1,0|0,0,0]=2 106 B7R0.15 CCC(CC)C(=O)O M21368 [0,1,0,0,1,0|0,0,0]=2 107 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,1,0,0,0,1|1,0,1]=4 108 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,1,0,0,0,1|1,0,1]=4 109 B9R0.7 CC(S)C(=O)NCC(=O)O M13057 [0,1,0,0,0,1|1,0,1]=4 110 B9R0.27 O=C(CO)[C@@H](O)[C@H](O)CO M29609 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,2,0,0,0,0|0,0,0]=2 112 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,2,0,0,0,0|0,0,0]=2 113 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [0,2,0,0,0,0|0,0,1]=3 114 B9R0.53 O=C(O)CC(O)CC(=O)O M24650 [0,2,0,0,0,0|1,0,1]=4 115 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,2,0,0,0,0|1,0,1]=4 116 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|1,0,0]=3 117 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|1,0,0]=3 118 B7R1.19 NC1(C(=O)O)CC1 M19578 [0,0,0,1,1,0|1,0,0]=3 119 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,1|2,0,0]=4 120 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,1|2,0,0]=4 121 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,1|2,0,0]=4 122 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [0,0,0,1,0,1|1,0,1]=4 123 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [0,0,0,1,0,1|1,0,1]=4 124 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [0,0,0,1,0,1|1,0,1]=4 125 B9R1.37 CC1=C(O)C(=O)OC1C M29425 [0,1,0,1,0,0|0,0,2]=4 126 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.66 CC1(O)CCOC(=O)C1 M15570 [0,1,0,1,0,0|0,0,0]=2 128 B5R0.5 CC(=O)C(=O)O M19559 [1,0,0,0,1,0|1,0,1]=4 129 B5R0.5 CC(C)C(=O)O M19754 [1,0,0,0,1,0|0,0,0]=2 130 B5R0.5 CC(N)C(=O)O M18817 [1,0,0,0,1,0|1,0,0]=3 131 B5R0.5 CC(O)C(=O)[O-] M28339 [1,0,0,0,1,0|1,0,1]=4 132 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,0,0,0,1,0|1,0,0]=3 133 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,0,0,0,1,0|1,0,0]=3 134 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [1,0,0,0,1,0|1,0,1]=4 135 B5R0.5 C[C@H](O)C(=O)O M19665 [1,0,0,0,1,0|1,0,0]=3 136 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [1,0,0,0,1,0|1,0,1]=4