0 B9R0.55 O=C(Cl)CCCCC(=O)Cl 13242 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.55 O=C(O)\C=C\C=C\C(=O)O 35247 [0,0,0,0,0,0|0,0,4]=4 2 B9R0.55 O=C([O-])CCCCC(=O)[O-] 35724 [0,0,0,0,0,0|0,0,2]=2 3 B8R0.7 CCCCCCC(C)=O 26418 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 COCCOCC(=O)O 31986 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.7 NCCCCCC(=O)O 35821 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.7 O=C(O)CCCCCBr 3777 [1,0,0,0,0,0|1,0,1]=3 7 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O 30115 [0,1,0,0,0,0|1,0,0]=2 8 B10R0.96 NC(CCC(=O)O)CC(=O)O 13446 [0,1,0,0,0,0|0,0,0]=1 9 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 30090 [0,1,0,0,0,0|0,0,0]=1 10 B10R0.98 CC(=O)OCCC(Cl)C(C)=O 36260 [0,1,0,0,0,0|3,0,0]=4 11 B10R0.98 CC(C)CCC[C@H](N)C(=O)O 29990 [0,1,0,0,0,0|2,0,1]=4 12 B10R0.98 N=C(N)NCC[C@H](N)C(=O)O 16006 [0,1,0,0,0,0|3,0,0]=4 13 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O 19033 [0,1,0,0,0,0|1,0,0]=2 14 B10R1.113 CN1CCCC(C(=O)O)C1 8008 [0,0,0,1,0,0|3,0,0]=4 15 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21565 [0,0,0,1,0,0|2,0,1]=4 16 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21587 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 21566 [0,0,0,1,0,0|2,0,1]=4 18 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 20831 [0,0,0,1,0,0|2,0,1]=4 19 B10R1.113 O=C(O)[C@H]1C[C@@H](O)CCN1 16279 [0,0,0,1,0,0|2,0,1]=4 20 B10R1.113 O=C1CCCC(C(=O)O)N1 23449 [0,0,0,1,0,0|1,0,0]=2 21 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 23450 [0,0,0,1,0,0|1,0,0]=2 22 B10R1.361 O=C(O)C1CCC1C(=O)O 35420 [0,0,0,1,0,0|0,0,0]=1 23 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O 26206 [0,0,0,1,0,0|0,0,0]=1 24 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,1,0|2,0,1]=4 25 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,1,0|3,0,0]=4 26 B8R0.28 O=C(O)CCCC(=O)O 18989 [0,0,0,0,1,0|0,0,0]=1 27 B8R0.28 O=C(O)CNCC(=O)O 35020 [0,0,0,0,1,0|1,0,0]=2 28 B8R0.28 O=C(O)COCC(O)=S 10792 [0,0,0,0,1,0|1,1,0]=3 29 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [0,0,0,0,1,0|0,0,2]=3 30 B10R0.97 CC(=O)NCSCCC(=O)O 12829 [0,0,0,0,0,1|2,0,0]=3 31 B10R0.97 O=C(O)CCCCCC(=O)O 20083 [0,0,0,0,0,1|0,0,0]=1 32 B7R0.1 C=CCCCCC=C 36540 [2,0,0,0,0,0|2,0,0]=4 33 B7R0.1 O=CCCCCC=O 21301 [2,0,0,0,0,0|0,0,0]=2 34 B7R0.4 C#CCCCC(=O)O 35033 [2,0,0,0,0,0|0,0,2]=4 35 B7R0.4 C=CCNCC(=O)O 22903 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.4 CC(=O)CCCCCl 29051 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.4 CCCCCC(=O)Cl 21359 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.4 NCCCCC(=O)O 18964 [2,0,0,0,0,0|1,0,0]=3 39 B7R0.4 NCCCCC(=O)O 31880 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.4 O=C(Cl)CCCCBr 36169 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.4 O=C(Cl)CCCCCl 10919 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.4 O=C(O)CCCCBr 3843 [2,0,0,0,0,0|1,0,0]=3 43 B9R0.4 CSCC[C@H](N)CC(=O)O 30081 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.46 COC(=O)CCCCCBr 16910 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.47 NCCCCC(N)C(=O)O 12390 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.47 NCCCCC(N)C(=O)O 12448 [1,1,0,0,0,0|1,0,1]=4 47 B9R0.47 NCCCC[C@@H](N)C(=O)O 13028 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.47 NCCCC[C@@H](N)C(=O)O 17982 [1,1,0,0,0,0|1,0,1]=4 49 B9R0.47 NCCCC[C@@H](N)C(=O)O 6286 [1,1,0,0,0,0|1,0,1]=4 50 B9R0.47 NCCCC[C@H](N)C(=O)O 23203 [1,1,0,0,0,0|1,0,1]=4 51 B9R0.47 NCCCC[C@H](N)C(=O)O 36140 [1,1,0,0,0,0|1,0,1]=4 52 B9R0.47 NCCCC[C@H](N)C(=O)O 36361 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.47 NCCCC[C@H](N)C(=O)O 7967 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.47 N[C@@H](CCCCO)C(=O)O 29947 [1,1,0,0,0,0|0,0,1]=3 55 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [0,1,0,0,1,0|2,0,0]=4 56 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,1,0,0,1,0|0,0,0]=2 57 B9R0.7 NC(=O)CCC(N)C(=O)O 19883 [0,1,0,0,1,0|1,0,0]=3 58 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 7268 [0,1,0,0,1,0|1,0,0]=3 59 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 26222 [0,1,0,0,1,0|1,0,0]=3 60 B9R0.7 NC(CCC(=O)O)B(O)O 33630 [0,1,0,0,1,0|1,0,1]=4 61 B9R0.7 NC(CCC(=O)O)B(O)O 33631 [0,1,0,0,1,0|1,0,1]=4 62 B9R0.7 NC(CCC(=O)O)C(=O)O 12377 [0,1,0,0,1,0|0,0,0]=2 63 B9R0.7 NC(CCC(=O)O)C(=O)O 12378 [0,1,0,0,1,0|0,0,0]=2 64 B9R0.7 NC(CCC(=O)O)C(=O)O 12379 [0,1,0,0,1,0|0,0,0]=2 65 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 8516 [0,1,0,0,1,0|0,0,0]=2 66 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)[O-] 15162 [0,1,0,0,1,0|0,0,2]=4 67 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 10977 [0,1,0,0,1,0|0,0,0]=2 68 B9R0.53 CC(=O)NC(C)CC(=O)O 25642 [0,1,0,0,1,0|2,0,0]=4 69 B9R0.53 CN(CC(=O)O)CC(=O)O 4905 [0,1,0,0,1,0|1,0,0]=3 70 B9R0.53 O=C(O)CC(=O)CC(=O)O 15703 [0,1,0,0,1,0|0,0,1]=3 71 B9R0.56 NS(=O)(=O)CCCC(=O)O 24707 [0,1,0,0,1,0|1,0,1]=4 72 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O 25091 [0,1,0,0,0,1|2,0,0]=4 73 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O 25092 [0,1,0,0,0,1|2,0,0]=4 74 B11R0.29 N=C(N)NCCCC(N)C(=O)O 12342 [0,1,0,0,0,1|2,0,0]=4 75 B11R0.29 N=C(N)NCCCC(N)C(=O)O 12368 [0,1,0,0,0,1|2,0,0]=4 76 B11R0.29 N=C(N)NCCCC(N)C(=O)O 7933 [0,1,0,0,0,1|2,0,0]=4 77 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O 13031 [0,1,0,0,0,1|2,0,0]=4 78 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O 7932 [0,1,0,0,0,1|2,0,0]=4 79 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O 14265 [0,1,0,0,0,1|2,0,0]=4 80 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O 7936 [0,1,0,0,0,1|2,0,0]=4 81 B11R0.29 NC(=O)NCCC[C@@H](N)C(=O)O 17499 [0,1,0,0,0,1|1,0,0]=3 82 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O 25048 [0,1,0,0,0,1|1,0,0]=3 83 B11R0.106 COC(=O)CCCCC(=O)OC 35801 [0,2,0,0,0,0|0,0,0]=2 84 B11R0.106 NNC(=O)CCCCC(=O)NN 36147 [0,2,0,0,0,0|2,0,0]=4 85 B9R1.6 O=C(O)C1CC=CCC1 11032 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.6 O=C(O)C1CCCCC1 10570 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.6 O=C(O)C1CCCCN1 7628 [1,0,0,1,0,0|1,0,1]=4 88 B9R1.6 O=C(O)C1CCCCN1 7717 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.6 O=C(O)C1CCCCO1 19589 [1,0,0,1,0,0|0,0,1]=3 90 B9R1.6 O=C(O)C1CCCNC1 6793 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.6 O=C(O)C1CCCOC1 19540 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.6 O=C(O)[C@@H]1CC=CCC1 24718 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.6 O=C(O)[C@@H]1CCCCN1 5567 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.6 O=C(O)[C@@H]1CCCNC1 5658 [1,0,0,1,0,0|2,0,0]=4 95 B9R1.6 O=C(O)[C@H]1CCCCN1 5635 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.6 O=C(O)[C@H]1CCCNC1 5657 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.13 O=C(O)CC1C=CCC1 31950 [1,0,0,1,0,0|1,0,0]=3 98 B9R1.13 O=C(O)CC1CCCO1 15380 [1,0,0,1,0,0|0,0,1]=3 99 B9R1.13 O=C(O)C[C@@H]1CCCN1 15697 [1,0,0,1,0,0|1,0,1]=4 100 B9R1.41 CC(=O)C1CCOC1=O 6957 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.41 NC1=C(C(=O)O)CCC1 19543 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O 23256 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 19520 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 23258 [1,0,0,1,0,0|1,0,1]=4 105 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 23259 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 27193 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 23257 [1,0,0,1,0,0|1,0,1]=4 108 B9R1.48 O=C1CCCCC(=O)C1 20261 [1,0,0,1,0,0|1,0,0]=3 109 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,1,1,0|1,0,0]=3 110 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,0,0,1,1,0|1,0,0]=3 111 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,0,0,1,1,0|0,0,0]=2 112 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,0,0,1,1,0|1,0,0]=3 113 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,0,0,1,1,0|0,0,0]=2 114 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,0,0,1,1,0|1,0,0]=3 115 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,1,1,0|2,0,0]=4 116 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O 6388 [0,0,0,1,0,1|1,0,0]=3 117 B11R1.178 CC(=O)N1CSCC1C(=O)O 21963 [0,0,0,1,0,1|2,0,0]=4 118 B11R1.178 NC(=O)C1CCCC1C(N)=O 20867 [0,0,0,1,0,1|2,0,0]=4 119 B11R1.23 COC(=O)C1CCNC(=O)C1 26662 [0,1,0,1,0,0|2,0,0]=4 120 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 31810 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.23 COC(=O)[C@H]1CNCC(=O)N1 31809 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.23 COC(=O)[C@H]1CNCC(=O)N1 31811 [0,1,0,1,0,0|2,0,0]=4 123 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 17655 [0,1,0,1,0,0|0,0,0]=2 124 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 22355 [0,1,0,1,0,0|0,0,0]=2 125 B11R1.175 O=C(O)C1CNC(C(=O)O)C1 24487 [0,1,0,1,0,0|1,0,0]=3 126 B11R1.175 O=C(O)[C@@H]1CN[C@@H](C(=O)O)C1 24486 [0,1,0,1,0,0|1,0,0]=3 127 B11R1.175 O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 24485 [0,1,0,1,0,0|1,0,0]=3 128 B11R1.175 O=C(O)[C@@H]1C[C@@H](C(=O)O)CN1 24476 [0,1,0,1,0,0|1,0,0]=3 129 B11R1.175 O=C(O)[C@H]1CN[C@@H](C(=O)O)C1 24475 [0,1,0,1,0,0|1,0,0]=3 130 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,2,0|1,0,0]=3 131 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,2,0|2,0,0]=4 132 B7R0.6 O=C(O)C#CC(=O)O 13735 [0,0,0,0,2,0|0,0,2]=4 133 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,0,0,0,2,0|1,0,1]=4 134 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,0,0,0,2,0|0,0,2]=4