0 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,0,0,0,0,0|0,0,2]=2 2 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,0,0,0,0,0|1,0,1]=2 8 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.2 CC(C)=CC(O)=O T5305 [1,0,0,0,0,0|0,0,1]=2 12 B6R0.2 CC(C)CC(N)=O T0361 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.2 CC(C)CC(O)=O T5609 [1,0,0,0,0,0|0,0,1]=2 14 B6R0.2 CC(C)OC([S-])=S T20111 [1,0,0,0,0,0|1,2,0]=4 15 B6R0.2 CC(C)SC(N)=N T23300 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.2 CC(CC(O)=O)N TN6756 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.2 CC(O)CC(O)=O T4947 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.2 CN(C)CC(O)=O T4120 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.3 CC(CN)C(O)=O T4887 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.3 CC(CO)C(O)=O T19619 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.3 CCC(=O)C(O)=O T5060 [1,0,0,0,0,0|0,0,0]=1 26 B6R0.3 CCC(N)C(O)=O TN6936 [1,0,0,0,0,0|1,0,1]=3 27 B6R0.3 CCC(O)C([O-])=O T4738 [1,0,0,0,0,0|0,0,3]=4 28 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,0,0,0,0,0|1,0,1]=3 29 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,0,0,0,0,0|1,0,1]=3 30 B6R0.3 C[C@@H](CN)C(O)=O T7357 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.3 C[C@@H](CN)C(O)=O T7401 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.3 NC(CO)C(O)=O T8363 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.3 NC(CS)C(=O)O T8141 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.3 NCC(N)C(O)=O T4755 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.3 NC[C@H](N)C(O)=O T5978 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.3 NC[C@H](N)C(O)=O T7335 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.3 N[C@@H](CS)C(O)=O T1547L [1,0,0,0,0,0|2,0,1]=4 41 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.3 N[C@H](CO)C(O)=O T8394 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.3 N[C@H](CS)C(O)=O T10933 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 O=C(O)[C@H](C)CO T19617 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.3 OC(=O)C(=O)CBr T5882 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.3 OCC(=O)C(O)=O T19365 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.3 OCC(O)C(O)=O T19289 [1,0,0,0,0,0|1,0,2]=4 50 B8R0.2 C(=O)([C@@H](N)[C@H](CC)C)O T0063 [0,1,0,0,0,0|1,0,1]=3 51 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.2 CC[C@@H](C)[C@H](C(O)=O)N T9143 [0,1,0,0,0,0|1,0,1]=3 53 B8R0.2 CC[C@@H](C)[C@H](N)C(O)=O T5219 [0,1,0,0,0,0|1,0,1]=3 54 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O T30575 [0,1,0,0,0,0|1,0,1]=3 55 B8R0.27 CC(C)(O)C(O)C(O)=O T50050 [0,1,0,0,0,0|0,0,2]=3 56 B8R0.27 CC(C)(S)C(N)C(O)=O T0983L [0,1,0,0,0,0|1,0,1]=3 57 B8R0.27 CC(C)(S)[C@@H](N)C(O)=O T0983 [0,1,0,0,0,0|1,0,1]=3 58 B8R0.27 CC(C)(S)[C@H](N)C(O)=O T20118 [0,1,0,0,0,0|1,0,1]=3 59 B8R1.50 N[C@@H]1CCN(O)C1=O T12637 [0,0,0,1,0,0|3,0,0]=4 60 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,0,0,1,0,0|3,0,0]=4 61 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,0,0,0,0,1|1,0,1]=3 62 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,0,0,0,0,1|0,0,0]=1 63 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,0,0,0,0,1|1,0,1]=3 64 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,0,0,0,0,1|0,0,2]=3 65 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,0,0,0,0,1|1,0,1]=3 66 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,0,0,0,0,1|1,0,1]=3 67 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,0,0,0,0,1|1,0,1]=3 68 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,0,0,0,0,1|0,0,2]=3 69 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,0,0,0,0,1|2,0,1]=4 70 B8R0.23 OC(=O)CC(=O)C(O)=O T4862 [0,0,0,0,0,1|2,0,1]=4 71 B5R0.1 C/C=C/C(O)=O T5301 [2,0,0,0,0,0|0,0,1]=3 72 B5R0.1 CC(C)=CCO T4747 [2,0,0,0,0,0|0,0,2]=4 73 B5R0.1 CC(C)C=NO T4930 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|0,0,2]=4 75 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.5 CC(=C)C(N)=O TN7113 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.5 CC(=O)C(O)=O T4804 [2,0,0,0,0,0|0,0,0]=2 83 B5R0.5 CC(=O)C([O-])=O T7717 [2,0,0,0,0,0|0,0,1]=3 84 B5R0.5 CC(O)C(O)=O TN6945 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.5 CC(O)C([O-])=O T20574 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.5 CC(O)C([O-])=O T32809 [2,0,0,0,0,0|1,0,1]=4 87 B5R0.5 CC(O)C([O-])=O T5220 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.5 CN(C)C(C)=O T19439 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.5 C[C@@H](N)C(O)=O T4811 [2,0,0,0,0,0|1,0,0]=3 90 B5R0.5 C[C@@H](O)C(O)=O T10943 [2,0,0,0,0,0|1,0,0]=3 91 B5R0.5 C[C@H](N)C(O)=O TJO2729 [2,0,0,0,0,0|1,0,0]=3 92 B5R0.5 C[C@H](N)C(O)=O TN1003 [2,0,0,0,0,0|1,0,0]=3 93 B5R0.5 C[C@H](O)C(O)=O T4845 [2,0,0,0,0,0|1,0,0]=3 94 B5R0.5 C[C@H](O)C([O-])=O T4103 [2,0,0,0,0,0|1,0,1]=4 95 B5R0.5 NC(=O)C([O-])=O T19831 [2,0,0,0,0,0|1,0,1]=4 96 B5R0.5 O=C(O)[C@H](C)N T34103 [2,0,0,0,0,0|1,0,0]=3 97 B5R0.5 OC(=O)C(Cl)Br T9288 [2,0,0,0,0,0|2,0,0]=4 98 B5R0.5 OC(=O)C(O)=O T2O2680 [2,0,0,0,0,0|1,0,0]=3 99 B5R0.5 OC(=O)C(O)=O T5064 [2,0,0,0,0,0|1,0,0]=3 100 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|0,0,1]=3 101 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.2 NCC(O)CC(O)=O T0028 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.9 CC(C)(O)CC(O)=O T0613 [1,1,0,0,0,0|0,0,1]=3 107 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.5 CC/C=C(\C)C(O)=O T8052 [1,1,0,0,0,0|1,0,0]=3 109 B7R0.5 CCCC(=O)C(O)=O T13484 [1,1,0,0,0,0|0,0,0]=2 110 B7R0.5 CCCC(C)C(O)=O T5685 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.5 CCCC(N)C(O)=O T11054 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.5 CCOC(=O)C(C)=O T8030 [1,1,0,0,0,0|1,0,0]=3 114 B7R0.5 CSC[C@H](N)C(O)=O T8072 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.5 NC(CCS)C(O)=O T4863 [1,1,0,0,0,0|1,0,1]=4 117 B7R0.5 NCC[C@H](N)C(O)=O T7595 [1,1,0,0,0,0|1,0,1]=4 118 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [1,1,0,0,0,0|1,0,1]=4 119 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [1,1,0,0,0,0|1,0,1]=4 120 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [1,1,0,0,0,0|1,0,1]=4 121 B7R0.10 CCC(O)C(=O)CC T20376 [1,1,0,0,0,0|1,0,1]=4 122 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [1,1,0,0,0,0|1,0,0]=3 123 B7R0.13 CCC(C)(O)C(O)=O T5550 [1,1,0,0,0,0|0,0,2]=4 124 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [1,1,0,0,0,0|1,0,1]=4 125 B7R0.15 CCC(CC)C(O)=O T8027 [1,1,0,0,0,0|1,0,1]=4 126 B9R0.23 COC(=O)C(O)CC(C)C T9509 [0,1,0,0,0,1|0,0,2]=4 127 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,1,0,0,0,1|1,0,1]=4 128 B9R0.57 C[C@@H](N)C(=O)OP(O)(O)=O T29826 [0,1,0,0,0,1|2,0,0]=4 129 B9R0.6 CCOC(C)C(=O)C(O)O T25570 [0,2,0,0,0,0|0,0,2]=4 130 B9R0.41 CS/C(=N\O)C(=O)N(C)C T19757 [0,2,0,0,0,0|1,1,0]=4 131 B7R1.4 C=C1CCOC1=O T5320 [1,0,0,1,0,0|1,0,0]=3 132 B7R1.4 CC1OCCC1=O T8050 [1,0,0,1,0,0|1,0,1]=4 133 B7R1.4 N[C@@H]1CONC1=O T1589 [1,0,0,1,0,0|2,0,0]=4 134 B7R1.4 [C@H]1(N)CONC1=O T0710 [1,0,0,1,0,0|2,0,0]=4 135 B7R1.18 OC(=O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,1]=4 136 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [1,0,0,1,0,0|1,0,1]=4 137 B7R1.19 NC1(CC1)C(O)=O T4752 [1,0,0,1,0,0|1,0,1]=4 138 B9R1.35 OC1CCC(=C1)C(O)=O T24146 [0,0,0,1,0,1|2,0,0]=4 139 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,0,0,1,0,1|0,0,0]=2 140 B9R1.69 CC1CNC(=O)NC1=O T0532 [0,0,0,1,0,1|1,0,0]=3 141 B9R1.37 CC1OC(=O)C(O)=C1C TN7031 [0,1,0,1,0,0|0,0,2]=4 142 B9R1.37 CC1OC(C)=C(O)C1=O T5547 [0,1,0,1,0,0|2,0,0]=4 143 B9R1.138 CC1(C)COC(=O)C1=O T20466 [0,1,0,1,0,0|0,0,0]=2 144 B9R1.138 CC1(C)COC(=O)[C@@H]1O T4828 [0,1,0,1,0,0|0,0,2]=4 145 B7R0.6 CC(C)CCC(O)=O T19138 [1,0,0,0,0,1|0,0,1]=3 146 B9R0.7 CC(S)C(=O)NCC(O)=O T1630 [0,0,0,0,0,2|1,0,0]=3