0 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 CC(=O)NCCC(=O)O C01073 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.28 CC(=O)OCCC(C)C C12296 [0,0,0,0,0,0|0,0,2]=2 4 B8R0.28 CC(=O)OC\N=[N+](\C)[O-] C19258 [0,0,0,0,0,0|3,0,0]=3 5 B8R0.28 CC(C)=CCCC(C)O C07288 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.28 CC(C)=CCNC(=N)N C08303 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.4 CC(=O)NCCC=O C18170 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.4 CC(C)CCOC=O C12293 [1,0,0,0,0,0|0,0,2]=3 9 B7R0.4 CC(C)CCON=O C07457 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.4 CCCCCC(C)=O C08380 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.4 CCCCOC(C)=O C12304 [1,0,0,0,0,0|0,0,2]=3 12 B9R0.1 C=CC(=C)CCC=C(C)C C06074 [0,1,0,0,0,0|2,0,1]=4 13 B9R0.1 C=C\C(C)=C\CC=C(C)C C09873 [0,1,0,0,0,0|2,0,0]=3 14 B9R0.1 CC(=O)\C=C\C=C(/C)C=O C11480 [0,1,0,0,0,0|1,0,2]=4 15 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [0,1,0,0,0,0|2,0,1]=4 16 B9R0.56 CC(=O)OCC[N+](C)(C)C C01996 [0,1,0,0,0,0|1,0,1]=3 17 B9R0.56 CC(=O)OCC[N+](C)(C)C C08201 [0,1,0,0,0,0|1,0,1]=3 18 B9R0.56 CC(C)=CCOP(=O)(O)O C21214 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.56 [*]C(=O)OCC[N+](C)(C)C C01777 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.6 CC(=O)NNC(C)=O C16622 [0,0,0,0,1,0|3,0,0]=4 21 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [0,0,0,0,1,0|2,0,1]=4 22 B7R0.6 CC(C)CCC(=O)O C21399 [0,0,0,0,1,0|1,0,2]=4 23 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [0,0,0,0,1,0|2,0,1]=4 24 B6R0.4 C(=N/OC)C(C)C C03982 [2,0,0,0,0,0|1,0,1]=4 25 B6R0.4 CC(C)CCC=O C02373 [2,0,0,0,0,0|0,0,2]=4 26 B6R0.4 CCCOC(N)=O C19514 [2,0,0,0,0,0|1,0,1]=4 27 B6R0.6 CCCCOC=O C21713 [2,0,0,0,0,0|0,0,2]=4 28 B6R0.6 C\C=C\C=C\C=O C19249 [2,0,0,0,0,0|1,0,1]=4 29 B8R0.8 C\C=C\CC(=O)C(=O)O C06761 [1,1,0,0,0,0|2,0,0]=4 30 B8R0.23 C=C(CC(=O)O)C(C)C C11950 [0,1,0,0,1,0|1,0,1]=4 31 B8R0.23 CC(=O)CC(=O)C(=O)O C02132 [0,1,0,0,1,0|2,0,0]=4 32 B8R0.23 CC(C)C(=O)CC(=O)O C03467 [0,1,0,0,1,0|1,0,1]=4 33 B10R0.3 CC(C)=CCCC(C)CC=O C17384 [0,2,0,0,0,0|1,0,1]=4 34 B10R0.3 CC(C)=CCC[C@@H](C)CC=O C09848 [0,2,0,0,0,0|1,0,1]=4 35 B10R0.3 CC(C)=CCC[C@H](C)CC=O C11384 [0,2,0,0,0,0|1,0,1]=4 36 B10R0.3 CC(C)=CCC\C(C)=C/C=O C09847 [0,2,0,0,0,0|1,0,0]=3 37 B10R0.3 CC(C)=CCC\C(C)=C/CO C09871 [0,2,0,0,0,0|1,0,1]=4 38 B10R0.3 CC(C)=CCC\C(C)=C\C=O C01499 [0,2,0,0,0,0|1,0,0]=3 39 B10R0.3 CC(C)=CCC\C(C)=C\C=O C15604 [0,2,0,0,0,0|1,0,0]=3 40 B10R0.3 CC(C)=CCC\C(C)=C\CO C01500 [0,2,0,0,0,0|1,0,1]=4 41 B10R0.82 C=C(C\C=C(/C)C=O)C(C)C C11942 [0,2,0,0,0,0|1,0,1]=4 42 B10R0.82 C=C(C\C=C(\C)C=O)C(C)C C04435 [0,2,0,0,0,0|1,0,1]=4 43 B10R0.31 CC(=O)OC(C)C[N+](C)(C)C C07471 [0,2,0,0,0,0|1,0,1]=4 44 B8R1.22 O=C1CCCCCO1 C01880 [1,0,0,1,0,0|0,0,2]=4 45 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,1,1,0|1,0,1]=4 46 B10R1.13 C=C(C)C1CC=C(C)CC1 C06078 [0,1,0,1,0,0|2,0,0]=4 47 B10R1.13 C=C(C)[C@@H]1CC=C(C)CC1 C00521 [0,1,0,1,0,0|2,0,0]=4 48 B10R1.13 C=C(C)[C@H]1CC=C(C)CC1 C06099 [0,1,0,1,0,0|2,0,0]=4 49 B10R1.13 CC1=CCC(=C(C)C)CC1 C06075 [0,1,0,1,0,0|2,0,0]=4 50 B6R0.2 CC(=O)CC(=O)O C00164 [0,0,0,0,2,0|2,0,0]=4 51 B6R0.2 CC(=O)CC(=O)[O-] C17688 [0,0,0,0,2,0|2,0,0]=4 52 B6R0.2 CC(=O)CC(C)=O C15499 [0,0,0,0,2,0|1,0,0]=3 53 B6R0.2 CC(=O)CC(C)C C19263 [0,0,0,0,2,0|0,0,1]=3 54 B6R0.2 CC(=O)CC(N)=O C11106 [0,0,0,0,2,0|2,0,0]=4 55 B6R0.2 CC(C)CC(=O)O C08262 [0,0,0,0,2,0|1,0,1]=4 56 B6R0.2 CN(C)CC(=O)O C01026 [0,0,0,0,2,0|2,0,0]=4 57 B6R0.2 C[S+](C)CC(=O)O C03392 [0,0,0,0,2,0|2,0,0]=4