0 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,0,0,0,0,0|0,0,0]=0 5 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,0,0,0,0,0|1,0,0]=1 8 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.2 CC(=O)CC(=O)[O-] M19764 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.2 CC(=O)CC(=O)[O-] M24625 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.2 CC(=O)CC(C)C M20232 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.2 CC(C)=CC(=O)O M19993 [1,0,0,0,0,0|0,0,2]=3 14 B6R0.2 CC(C)CC(=O)O M20269 [1,0,0,0,0,0|0,0,0]=1 15 B6R0.2 CC(C)CC(N)=O M14938 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.2 CC(N)CC(=O)O M24529 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.2 CC(O)CC(=O)O M19752 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.2 CN(C)CC(=O)O M17822 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.2 O=C(O)CC(=O)O M20038 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 CC(CN)C(=O)O M19753 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.3 CCC(=O)C(=O)O M19854 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.3 CCC(O)C(=O)[O-] M19761 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,0,0,0,0,0|0,0,0]=1 26 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,0,0,0,0,0|0,0,0]=1 27 B6R0.3 C[C@@H](CN)C(=O)O M20747 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.3 C[C@@H](CN)C(=O)O M20765 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.3 C\C=C(/C)C(=O)O M20293 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.3 C\C=C(\C)C(=O)O M18821 [1,0,0,0,0,0|1,0,2]=4 31 B6R0.3 NC(CO)C(=O)O M18819 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.3 NC(CO)C(=O)O M21581 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.3 NC(CS)C(=O)O M18739 [1,0,0,0,0,0|1,0,0]=2 34 B6R0.3 NC(CS)C(=O)O M21191 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.3 NCC(N)C(=O)O M19732 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.3 NC[C@H](N)C(=O)O M20543 [1,0,0,0,0,0|1,0,0]=2 37 B6R0.3 NC[C@H](N)C(=O)O M20745 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.3 N[C@@H](CS)C(=O)O M24719 [1,0,0,0,0,0|1,0,0]=2 40 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [1,0,0,0,0,0|1,0,0]=2 41 B6R0.3 N[C@H](CO)C(=O)O M21605 [1,0,0,0,0,0|1,0,0]=2 42 B6R0.3 N[C@H](CS)C(=O)O M26137 [1,0,0,0,0,0|1,0,0]=2 43 B6R0.3 O=C(O)C(=O)CBr M20515 [1,0,0,0,0,0|2,0,1]=4 44 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,1,0,0,0,0|1,0,1]=3 45 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O M24252 [0,1,0,0,0,0|0,0,0]=1 46 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O M20000 [0,1,0,0,0,0|0,0,0]=1 47 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M15808 [0,1,0,0,0,0|0,0,0]=1 48 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO M19970 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.27 CC(C)(O)C(O)C(=O)O M28415 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.27 CC(C)(S)C(N)C(=O)O M14864 [0,1,0,0,0,0|0,0,0]=1 51 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O M14865 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,0,0,0,0,1|2,0,1]=4 53 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,0,0,0,0,1|0,0,0]=1 54 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,0,0,0,0,1|1,0,1]=3 55 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,0,0,0,0,1|0,0,0]=1 56 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,0,0,0,0,1|0,0,0]=1 57 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,0,0,0,0,1|0,0,0]=1 58 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,0,0,0,0,1|1,0,0]=2 59 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,0,0,0,0,1|2,0,0]=3 60 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,0,0,0,0,1|2,0,1]=4 61 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,0,0,0,0,1|2,0,1]=4 62 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,0,0,0,0,1|2,0,1]=4 63 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,0,0,0,0,1|2,0,1]=4 64 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,0,0,0,0,1|3,0,0]=4 65 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,0,0,0,0,1|2,0,1]=4 66 B5R0.1 CC(C)\C=N\O M19919 [2,0,0,0,0,0|1,0,1]=4 67 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|0,0,0]=2 68 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|0,0,1]=3 69 B5R0.1 CCOC(N)=O M14805 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 C[C@H](O)CCO M23286 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.1 C\C=C\C(=O)O M19987 [2,0,0,0,0,0|0,0,2]=4 73 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.1 NCCS(=O)O M20061 [2,0,0,0,0,0|2,0,0]=4 75 B5R0.1 NOCC(=O)O M20571 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.3 CCC(C)C=O M19674 [2,0,0,0,0,0|1,0,0]=3 77 B5R0.3 O=CC(O)CO M19681 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.5 CC(=O)C(=O)O M19559 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.5 CC(C)C(=O)O M19754 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.5 CC(N)C(=O)O M18817 [2,0,0,0,0,0|0,0,0]=2 81 B5R0.5 CC(O)C(=O)[O-] M28339 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.5 CC(O)C(C)O M27050 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.5 C[C@@H](N)C(=O)O M19597 [2,0,0,0,0,0|0,0,0]=2 84 B5R0.5 C[C@@H](O)C(=O)O M23238 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.5 C[C@H](O)C(=O)O M19665 [2,0,0,0,0,0|1,0,0]=3 88 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [2,0,0,0,0,0|1,0,1]=4 89 B7R0.2 CC(C)C[C@H](N)CO M20355 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.2 COC(=O)CC(C)=O M19541 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.2 NCC(O)CC(=O)O M16625 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.9 CC(C)(O)CC(=O)O M15365 [1,1,0,0,0,0|0,0,0]=2 94 B7R0.9 CC(O)CC(C)(C)O M10306 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.9 C[N+](C)(C)CC(=O)O M15185 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.9 C[N+](C)(C)CC(=O)[O-] M10307 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.5 C#CCC(N)C(=O)O M22868 [1,1,0,0,0,0|0,0,1]=3 98 B7R0.5 C=CCC(C)C(=O)O M21378 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,1,0,0,0,0|0,0,1]=3 100 B7R0.5 CCCC(C)C(=O)O M20371 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.5 CCCC(N)C(=O)O M26165 [1,1,0,0,0,0|0,0,0]=2 102 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,1,0,0,0,0|0,0,0]=2 103 B7R0.5 CC\C=C(/C)C(=O)O M21395 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,1,0,0,0,0|0,0,0]=2 105 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,1,0,0,0,0|0,0,0]=2 106 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,1,0,0,0,0|0,0,0]=2 107 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,1,0,0,0,0|0,0,1]=3 108 B7R0.5 NC(CCS)C(=O)O M19720 [1,1,0,0,0,0|0,0,0]=2 109 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,1,0,0,0,0|0,0,0]=2 110 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,1,0,0,0,0|0,0,0]=2 111 B7R0.10 COC(=O)[C@@H](N)CS M12873 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.13 CCC(C)(O)C(=O)O M20265 [1,1,0,0,0,0|1,0,0]=3 113 B7R0.15 CCC(CC)C(=O)O M21368 [1,1,0,0,0,0|1,0,0]=3 114 B9R0.23 COC(=O)C(O)CC(C)C M28725 [0,1,0,0,0,1|1,0,0]=3 115 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O M27985 [0,1,0,0,0,1|0,0,0]=2 116 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,1,0,0,0,1|1,0,0]=3 117 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,1,0,0,0,1|1,0,0]=3 118 B9R0.27 O=C(CO)[C@@H](O)[C@H](O)CO M29609 [0,2,0,0,0,0|2,0,0]=4 119 B7R1.4 C=C1CCOC1=O M20080 [1,0,0,1,0,0|1,0,1]=4 120 B7R1.4 NC1CCSC1=O M20597 [1,0,0,1,0,0|0,1,0]=3 121 B7R1.4 NC1CONC1=O M14151 [1,0,0,1,0,0|2,0,0]=4 122 B7R1.4 NN1CCOC1=O M28617 [1,0,0,1,0,0|1,0,0]=3 123 B7R1.4 N[C@@H]1CONC1=O M15615 [1,0,0,1,0,0|2,0,0]=4 124 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|0,0,0]=2 125 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|0,0,0]=2 126 B7R1.19 NC1(C(=O)O)CC1 M19578 [1,0,0,1,0,0|0,0,0]=2 127 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,1|1,0,0]=3 128 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,1|1,0,0]=3 129 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,1|1,0,0]=3 130 B9R1.38 CC1(C)OC(=O)NC1=O M15660 [0,0,0,1,0,1|1,0,1]=4 131 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.138 CC1(C)COC(=O)C1=O M27274 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.138 CC1(C)COC(=O)[C@@H]1O M19641 [0,1,0,1,0,0|1,0,0]=3 134 B7R0.6 CC(=O)CCC(=O)O M20243 [1,0,0,0,0,1|1,0,1]=4 135 B7R0.6 CC(=O)NCC(=O)O M19625 [1,0,0,0,0,1|1,0,1]=4 136 B7R0.6 CC(C)CCC(=O)O M27056 [1,0,0,0,0,1|0,0,0]=2 137 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,0,0,0,0,2|1,0,1]=4 138 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,0,0,0,0,2|1,0,1]=4 139 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,0,0,0,0,2|2,0,0]=4 140 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,0,0,0,0,2|2,0,0]=4 141 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,0,0,0,0,2|1,0,0]=3