0 B7R0.6 CC(=O)CCC(=O)O T5551 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.6 N=C(N)NCC(=O)O T4238 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 NC(=O)\C=C/C(=O)O T4905 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.6 O=C(O)CCC(=O)O T2719 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 O=C(O)\C=C\C(=O)O T2769 [0,0,0,0,0,0|1,0,2]=3 8 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.6 O=C([O-])CCC(=O)[O-] T8073 [0,0,0,0,0,0|1,0,1]=2 10 B7R0.6 O=C([O-])\C=C\C(=O)[O-] T0001 [0,0,0,0,0,0|1,0,3]=4 11 B6R0.4 C#CCCC(=O)O T0580 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.4 C#CCCC(=O)[O-] T13893 [1,0,0,0,0,0|0,0,3]=4 13 B6R0.4 CSCCC(=O)O T5285 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.4 O=CNCC(=O)O T4741 [1,0,0,0,0,0|1,0,0]=2 16 B8R0.9 C=CC(N)CCC(=O)O T0128 [0,1,0,0,0,0|1,0,2]=4 17 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,1,0,0,0,0|0,0,0]=1 18 B8R0.9 NCC(=O)NCC(=O)O T5286 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.23 C=C(CC(=O)O)C(=O)O T4837 [0,1,0,0,0,0|1,0,1]=3 20 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,1,0,0,0,0|1,0,0]=2 21 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,0,0,0,0|1,0,1]=3 22 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,0|1,0,1]=3 25 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.23 CC(CC(=O)O)C(=O)O T5231 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.23 CN(CC(=O)O)C(=N)N T22300 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.23 CN(CC(=O)O)C(=N)N T4883 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.23 C\C(=C/C(=O)O)C(=O)O T20880 [0,1,0,0,0,0|1,0,2]=4 30 B8R0.23 C\C(=C\C(=O)O)C(=O)O T4525 [0,1,0,0,0,0|1,0,2]=4 31 B8R0.23 NC(=O)C[C@H](N)C(=O)O T2O2774 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.23 NC(=O)C[C@H](N)C(=O)O T8392 [0,1,0,0,0,0|1,0,0]=2 33 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,0|1,0,0]=2 34 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] T8267 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.23 O=C(O)CC(=O)C(=O)O T4862 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.23 O=C(O)CC(O)C(=O)O T2S0850 [0,1,0,0,0,0|1,0,0]=2 38 B8R0.23 O=C(O)C[C@H](O)C(=O)O T4838 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,0,0,0,1,0|0,0,1]=2 40 B6R0.2 CC(C)=CC(=O)O T5305 [0,0,0,0,1,0|1,0,1]=3 41 B6R0.2 CC(C)CC(=O)O T5609 [0,0,0,0,1,0|1,0,1]=3 42 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,1,0|2,0,1]=4 43 B6R0.2 CC(O)CC(=O)O T4947 [0,0,0,0,1,0|0,0,2]=3 44 B6R0.2 CN(C)CC(=O)O T4120 [0,0,0,0,1,0|2,0,0]=3 45 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,0,0,0,1,0|0,0,2]=3 46 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,0,0,0,1,0|0,0,2]=3 47 B6R0.2 O=C(O)CC(=O)O T5291 [0,0,0,0,1,0|1,0,0]=2 48 B8R0.28 CC(=O)NCCC(=O)O T1373 [0,0,0,0,0,1|0,0,0]=1 49 B8R0.28 N=C(N)NCCC(=O)O T7535 [0,0,0,0,0,1|2,0,0]=3 50 B8R0.28 NC(=O)NCCC(=O)O T4919 [0,0,0,0,0,1|1,0,0]=2 51 B8R0.28 O=C(O)CCCC(=O)O T4794 [0,0,0,0,0,1|1,0,0]=2 52 B5R0.1 CC(C)=CCO T4747 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CCCC(=O)[O-] T1393 [2,0,0,0,0,0|0,0,1]=3 54 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 55 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.1 C[C@@H](O)CCO T19538 [2,0,0,0,0,0|0,0,2]=4 57 B5R0.1 C\C=C\C(=O)O T5301 [2,0,0,0,0,0|0,0,1]=3 58 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.1 NCCS(=O)O T5225 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 NOCC(=O)O T5880 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.2 NCC(O)CC(=O)O T0028 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.3 COC(=O)CCCN T22364 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.4 C\C=C\C=C\C(=O)O T8019 [1,1,0,0,0,0|0,0,2]=4 65 B7R0.4 NCCCCC(=O)O T5089 [1,1,0,0,0,0|0,0,1]=3 66 B7R0.5 CCCC(=O)C(=O)O T13484 [1,1,0,0,0,0|0,0,2]=4 67 B7R0.5 CCCC(C)C(=O)O T5685 [1,1,0,0,0,0|0,0,1]=3 68 B7R0.5 CCCC(N)C(=O)O T11054 [1,1,0,0,0,0|0,0,1]=3 69 B7R0.5 CCC[C@H](N)C(=O)O T4788 [1,1,0,0,0,0|0,0,1]=3 70 B7R0.5 CNC[C@H](N)C(=O)O T22911 [1,1,0,0,0,0|1,0,0]=3 71 B7R0.5 CSC[C@H](N)C(=O)O T8072 [1,1,0,0,0,0|1,0,0]=3 72 B7R0.5 NC(CCS)C(=O)O T4863 [1,1,0,0,0,0|0,1,1]=4 73 B7R0.5 NCC[C@H](N)C(=O)O T7595 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [1,1,0,0,0,0|0,0,2]=4 75 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,1,0|0,0,2]=4 76 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,1,0,0,1,0|2,0,0]=4 77 B7R0.9 O=C(O)CP(=O)(O)O T4729 [0,1,0,0,1,0|2,0,0]=4 78 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,1,0|1,0,0]=3 79 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,1,0|1,0,1]=4 80 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,1,0|1,0,1]=4 81 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,1,0|0,0,2]=4 82 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,1,0|0,0,2]=4 83 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,1,0|0,0,2]=4 84 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,1,0,0,1,0|1,0,0]=3 85 B9R0.1 COC(=O)CCCC(=O)O T4764 [0,1,0,0,0,1|0,0,0]=2 86 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T4722 [0,1,0,0,0,1|0,0,0]=2 87 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T8095 [0,1,0,0,0,1|0,0,0]=2 88 B9R0.7 CC(CCC(=O)O)C(=O)O T5063 [0,1,0,0,0,1|1,0,0]=3 89 B9R0.7 CC(CCC(=O)O)C(=O)O T5260 [0,1,0,0,0,1|1,0,0]=3 90 B9R0.7 CS(=O)CCC(N)C(=O)O T19418 [0,1,0,0,0,1|1,0,0]=3 91 B9R0.7 CS(=O)CC[C@@H](N)C(=O)O T19264 [0,1,0,0,0,1|1,0,0]=3 92 B9R0.7 CS(=O)CC[C@H](N)C(=O)O T19397 [0,1,0,0,0,1|1,0,0]=3 93 B9R0.7 C[S+](C)CCC(N)C(=O)O T7908 [0,1,0,0,0,1|2,0,0]=4 94 B9R0.7 NC(=O)CCC(N)C(=O)O T0326 [0,1,0,0,0,1|1,0,0]=3 95 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O T6468 [0,1,0,0,0,1|1,0,0]=3 96 B9R0.7 NC(=O)CC[C@H](N)C(=O)O T0326L [0,1,0,0,0,1|1,0,0]=3 97 B9R0.7 NC(=O)NC[C@H](N)C(=O)O T20121 [0,1,0,0,0,1|1,0,0]=3 98 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O T2A2497 [0,1,0,0,0,1|1,0,0]=3 99 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] T6871 [0,1,0,0,0,1|1,0,0]=3 100 B9R0.7 N[C@H](CCC(=O)O)C(=O)O T10935 [0,1,0,0,0,1|1,0,0]=3 101 B9R0.7 O=C(O)CCC(=O)C(=O)O T5980 [0,1,0,0,0,1|1,0,0]=3 102 B9R0.7 O=C(O)CCC(=O)C(=O)[O-] T4920 [0,1,0,0,0,1|1,0,0]=3 103 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] T6820 [0,1,0,0,0,1|1,0,1]=4 104 B9R0.7 O=C([O-])CC[C@H](O)C(=O)[O-] T13748 [0,1,0,0,0,1|1,0,1]=4 105 B9R0.53 CC(CC(=O)O)CC(=O)O T4766 [0,1,0,0,0,1|1,0,0]=3 106 B9R0.53 O=C(O)CC(=O)CC(=O)O T5614 [0,1,0,0,0,1|1,0,0]=3 107 B9R0.53 O=C(O)CC(O)CC(=O)O TQ0024 [0,1,0,0,0,1|1,0,0]=3 108 B9R0.56 C[N+](C)(C)CCCC(=O)O T4702 [0,1,0,0,0,1|2,0,0]=4 109 B9R0.24 COC(=O)CCC(=O)CN T5002 [0,2,0,0,0,0|0,0,0]=2 110 B9R0.24 COC(=O)CCC(=O)OC T5696 [0,2,0,0,0,0|0,0,0]=2 111 B9R0.24 COC(=O)\C=C\C(=O)OC T0492 [0,2,0,0,0,0|0,0,2]=4 112 B9R0.42 N[C@@H](CN(O)N=O)C(=O)O T15691 [0,2,0,0,0,0|2,0,0]=4 113 B9R0.42 OCC(=O)OC(C)C(=O)O T19521 [0,2,0,0,0,0|1,0,0]=3 114 B9R0.11 CC(O)(CC(=O)[O-])C(=O)[O-] T4948 [0,2,0,0,0,0|1,0,1]=4 115 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O T0875 [0,2,0,0,0,0|1,0,0]=3 116 B9R0.39 CC(=O)N[C@@H](CS)C(N)=O T5518 [0,2,0,0,0,0|2,0,0]=4 117 B9R0.39 CN[C@H](CC(=O)O)C(=O)O T6608 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.57 NC(CP(=O)(O)O)C(=O)O T22730 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O T5083 [0,2,0,0,0,0|2,0,0]=4 120 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O T7448 [0,2,0,0,0,0|0,0,2]=4 121 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O T2P2919 [0,2,0,0,0,0|0,0,2]=4 122 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O T22916 [0,2,0,0,0,0|1,0,0]=3 123 B9R0.79 O=C(O)C(O)C(O)C(=O)O T5803 [0,2,0,0,0,0|1,0,0]=3 124 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O T5062 [0,2,0,0,0,0|1,0,0]=3 125 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O T19182 [0,2,0,0,0,0|1,0,0]=3 126 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O T4906 [0,2,0,0,0,0|1,0,0]=3 127 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O T5059 [0,2,0,0,0,0|1,0,0]=3 128 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O TN1595 [0,2,0,0,0,0|1,0,0]=3 129 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O T2552 [0,2,0,0,0,0|1,0,0]=3 130 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] T5203 [0,2,0,0,0,0|1,0,1]=4 131 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)O T6805 [0,2,0,0,0,0|1,0,0]=3 132 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|0,0,1]=3 133 B7R1.18 O=C(O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,1]=4 134 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,0,0,1,0,1|0,0,2]=4 135 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,0,0,1,0,1|0,0,2]=4 136 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 T0507 [0,0,0,1,0,1|1,0,0]=3 137 B9R1.35 O=C1CC[C@H](C(=O)O)N1 T4814 [0,0,0,1,0,1|1,0,0]=3 138 B9R1.35 O=C1N[C@H](C(=O)O)CS1 T5365 [0,0,0,1,0,1|1,0,0]=3 139 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,0,0,1,0,1|1,0,1]=4 140 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,2,0|0,0,0]=2 141 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,0,0,0,2,0|0,0,1]=3 142 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,2,0|1,0,1]=4 143 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,0,0,0,2,0|0,0,2]=4 144 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,2,0|1,0,1]=4 145 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,0,0,0,2,0|1,0,1]=4 146 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,2,0|0,0,2]=4 147 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,0,0,2,0|1,0,0]=3 148 B5R0.5 O=C(O)C(=O)O T5064 [0,0,0,0,2,0|1,0,0]=3 149 B9R0.55 CC(=O)NCCCC(=O)O T4728 [0,0,0,0,0,2|0,0,0]=2 150 B9R0.55 N=C(N)NCCCC(=O)O T4927 [0,0,0,0,0,2|2,0,0]=4 151 B9R0.55 O=C(O)CCCCC(=O)O T2228 [0,0,0,0,0,2|1,0,0]=3 152 B9R0.55 O=C(O)CCCCC(=O)O T7146 [0,0,0,0,0,2|1,0,0]=3 153 B9R0.55 O=C(O)C\C=C\CC(=O)O T5246 [0,0,0,0,0,2|1,0,0]=3