0 B7R0.4 CCCCCC(=O)O M19562 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.4 CCCCCC(C)N M10956 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.4 CCCCCC(C)O M28052 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.4 NCCCCC(=O)O M19658 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.4 C#CCCC(=O)O M15288 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 C=CCCC(=O)O M21389 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.4 CCCCC(=O)O M19748 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.4 CCCCC(C)=O M20883 [1,0,0,0,0,0|0,0,0]=1 8 B6R0.4 CCOCC(=O)O M28131 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 CSCCC(=O)O M20021 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 NCCCC(=O)O M15043 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.6 CCCCCCO M29392 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.6 CCCCN=C=S M24585 [1,0,0,0,0,0|1,1,1]=4 13 B6R0.6 CCC\C=C\C=O M21392 [1,0,0,0,0,0|0,0,2]=3 14 B6R0.6 COCCCCO M22101 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.6 N#CCCCCCl M27271 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.6 NCCCCCN M19735 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.5 CCOC(=O)CC(=O)O M19544 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.5 CCOC(=O)CC(=O)[O-] M27553 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.7 CC(=O)NCCCCN M20805 [0,1,0,0,0,0|1,0,0]=2 20 B8R0.7 CCCCCCC(=O)O M19552 [0,1,0,0,0,0|1,0,0]=2 21 B8R0.7 CS(=O)CCCN=C=S M14724 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.7 N=C(N)NCCCCN M19581 [0,1,0,0,0,0|3,0,0]=4 23 B8R0.7 NCCCCCC(=O)O M15254 [0,1,0,0,0,0|1,0,0]=2 24 B8R0.8 CCCCC(C)C(=O)O M21371 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.8 CCCCC(O)C(=O)O M20063 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.8 CSCCC(N)C(=O)O M18867 [0,1,0,0,0,0|2,0,0]=3 29 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [0,1,0,0,0,0|2,0,0]=3 31 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [0,1,0,0,0,0|2,0,0]=3 32 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [0,1,0,0,0,0|2,0,0]=3 33 B8R0.8 NCCCC(N)C(=O)O M18420 [0,1,0,0,0,0|2,0,0]=3 34 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [0,1,0,0,0,0|2,0,0]=3 37 B8R0.9 C=CC(N)CCC(=O)O M11617 [0,1,0,0,0,0|1,0,2]=4 38 B8R0.9 C=CC(N)CCC(=O)O M15272 [0,1,0,0,0,0|1,0,2]=4 39 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,1,0,0,0,0|0,0,2]=3 41 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.28 CC(C)CCCC(C)N M14951 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.28 CC(C)CCCC(C)N M27569 [0,1,0,0,0,0|1,0,1]=3 44 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,1,0,0,0,0|2,0,1]=4 45 B8R1.1 CCC1CCC(=O)O1 M21388 [0,0,0,1,0,0|1,0,0]=2 46 B8R1.4 CC1CCCC(C)N1 M14714 [0,0,0,1,0,0|1,0,1]=3 47 B8R1.4 CC1CCNC(=N)C1 M27452 [0,0,0,1,0,0|2,0,0]=3 48 B8R1.7 O=C(O)C1CCCN1 M18044 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.7 O=C(O)C1CSCN1 M14520 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.7 O=C(O)C1CSSC1 M24007 [0,0,0,1,0,0|3,0,0]=4 51 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [0,0,0,1,0,0|3,0,0]=4 52 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.7 S=C([S-])N1CCCC1 M14759 [0,0,0,1,0,0|2,1,0]=4 54 B8R1.22 O=C1CCCCCN1 M27265 [0,0,0,1,0,0|1,0,0]=2 55 B8R1.72 C[N+]1([O-])CCOCC1 M15863 [0,0,0,1,0,0|2,0,1]=4 56 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.1 CCOC(N)=O M14805 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.2 CCCSSC M28231 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.2 NCCCCN M19711 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.2 COC(=O)CC(C)=O M19541 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.2 NCC(O)CC(=O)O M16625 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.3 COC(=O)CCCN M27562 [1,1,0,0,0,0|1,0,0]=3 66 B7R0.5 CCCC(C)C(=O)O M20371 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.5 CCCC(N)C(=O)O M26165 [1,1,0,0,0,0|1,0,0]=3 68 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,1,0,0,0,0|1,0,0]=3 69 B7R0.5 CCOC(=O)C(C)=O M21386 [1,1,0,0,0,0|1,0,1]=4 70 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,1,0,0,0,0|2,0,0]=4 72 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,1,0,0,0,0|2,0,0]=4 73 B7R0.5 NC(CCS)C(=O)O M19720 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.6 CC(=O)CCC(=O)O M20243 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.6 CC(C)CCC(=O)O M27056 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.1 CCCCCON=O M19466 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.1 CCCSSCCC M24629 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.1 COCCOCCBr M26972 [1,1,0,0,0,0|2,0,0]=4 81 B9R0.1 COC(=O)CCCC(=O)O M19568 [0,2,0,0,0,0|1,0,1]=4 82 B9R0.24 COC(=O)CCC(=O)CN M19892 [0,2,0,0,0,0|1,0,1]=4 83 B9R0.24 COC(=O)CCC(=O)OC M20376 [0,2,0,0,0,0|1,0,1]=4 84 B9R0.47 CCCCCC(C)C(=O)O M21372 [0,2,0,0,0,0|0,0,1]=3 85 B9R0.47 CCSCC[C@H](N)C(=O)O M23462 [0,2,0,0,0,0|1,0,0]=3 86 B9R0.47 NCCCCC(N)C(=O)O M18826 [0,2,0,0,0,0|1,0,0]=3 87 B9R0.47 NCCCC[C@H](N)C(=O)O M21400 [0,2,0,0,0,0|1,0,0]=3 88 B9R0.2 CC(=O)NCCCCCN M19992 [0,2,0,0,0,0|0,0,0]=2 89 B9R0.2 CCCCCCCC(=O)O M19558 [0,2,0,0,0,0|1,0,0]=3 90 B9R0.2 CCCCCNCC(N)=O M28420 [0,2,0,0,0,0|1,0,0]=3 91 B9R0.2 CCCCC\C=C\C(=O)O M20010 [0,2,0,0,0,0|1,0,0]=3 92 B9R0.2 CS(=O)CCCCN=C=S M14533 [0,2,0,0,0,0|1,0,1]=4 93 B9R0.2 C[S@@](=O)CCCCN=C=S M21483 [0,2,0,0,0,0|1,0,1]=4 94 B9R0.55 CC(=O)NCCCC(=O)O M19755 [0,2,0,0,0,0|1,0,1]=4 95 B9R0.55 O=C(O)CCCCC(=O)O M10971 [0,2,0,0,0,0|1,0,1]=4 96 B9R0.55 O=C(O)CCCCC(=O)O M20645 [0,2,0,0,0,0|1,0,1]=4 97 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,2,0,0,0,0|2,0,0]=4 98 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,2,0,0,0,0|2,0,0]=4 99 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,2,0,0,0,0|2,0,0]=4 100 B9R0.56 CC(=O)OCC[N+](C)(C)C M15250 [0,2,0,0,0,0|2,0,0]=4 101 B9R0.56 CC(=O)OCC[N+](C)(C)C M18267 [0,2,0,0,0,0|2,0,0]=4 102 B9R0.56 CC(=O)OCC[N+](C)(C)C M27252 [0,2,0,0,0,0|2,0,0]=4 103 B9R0.56 CC(N)CCCC(C)(C)O M14947 [0,2,0,0,0,0|0,0,2]=4 104 B9R0.56 C[N+](C)(C)CCCC(=O)O M19648 [0,2,0,0,0,0|2,0,0]=4 105 B7R1.3 NN1CCCCC1 M15389 [1,0,0,1,0,0|2,0,0]=4 106 B7R1.3 O=C1CCCCO1 M19622 [1,0,0,1,0,0|1,0,0]=3 107 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|2,0,0]=4 108 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|2,0,0]=4 109 B7R1.4 CC1OCCC1=O M21390 [1,0,0,1,0,0|1,0,0]=3 110 B7R1.4 CN1CCCC1=O M28477 [1,0,0,1,0,0|1,0,0]=3 111 B7R1.4 NC1CCSC1=O M20597 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [0,1,0,1,0,0|1,0,0]=3 113 B9R1.66 CC1(O)CCOC(=O)C1 M15570 [0,1,0,1,0,0|1,0,0]=3 114 B9R1.6 O=C(O)C1CCCCC1 M20308 [0,1,0,1,0,0|1,0,0]=3 115 B9R1.6 O=C(O)C1CCCCN1 M19618 [0,1,0,1,0,0|1,0,0]=3 116 B9R1.6 O=C(O)C1CCNCC1 M27557 [0,1,0,1,0,0|1,0,0]=3 117 B9R1.6 O=C(O)[C@@H]1CCCCN1 M19590 [0,1,0,1,0,0|1,0,0]=3 118 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.163 NC1(C(=O)O)CCCC1 M28811 [0,1,0,1,0,0|1,0,0]=3