0 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.5 CCOC(=O)CC(C)C C12290 [0,0,0,0,0,0|1,0,1]=2 3 B8R0.5 CCOC(=O)C[C@@H](C)O C03499 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.2 CCC(=O)CC(=O)O C02233 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.2 COC(=O)NC(N)=O C10899 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.2 [*]SC(=O)CC(=O)O C01209 [1,0,0,0,0,0|2,1,0]=4 7 B7R0.2 [*]SC(=O)CC(C)=O C05744 [1,0,0,0,0,0|1,1,0]=3 8 B7R0.2 [*]SC(=O)CC(N)=O C21430 [1,0,0,0,0,0|2,1,0]=4 9 B7R0.2 [*]SC(=O)CC([*])=O C00685 [1,0,0,0,0,0|2,1,0]=4 10 B7R0.4 CCCCCC(=O)O C01585 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.4 CCCCCC(C)=O C08380 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.4 CCCCOC(C)=O C12304 [1,0,0,0,0,0|2,0,1]=4 13 B9R0.4 C=CCOC(=O)CC(C)C C19318 [0,1,0,0,0,0|1,0,2]=4 14 B9R0.34 [*]SC(=O)CC(=O)CCC C05746 [0,1,0,0,0,0|2,0,0]=3 15 B9R0.53 CC(=O)CC(=O)CC(=O)O C01757 [0,1,0,0,0,0|2,0,1]=4 16 B9R0.53 C[C@H](N)CC(=O)CC(=O)O C03656 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.5 CCCC(=O)C(=O)O C06255 [0,0,0,0,1,0|2,0,0]=3 18 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [0,0,0,0,1,0|3,0,0]=4 19 B6R0.1 C=CC(=O)OCC C19238 [2,0,0,0,0,0|0,0,1]=3 20 B6R0.1 COCC(=O)OC C14601 [2,0,0,0,0,0|1,0,0]=3 21 B6R0.2 CC(=O)CC(=O)O C00164 [2,0,0,0,0,0|0,0,0]=2 22 B6R0.2 CC(=O)CC(=O)[O-] C17688 [2,0,0,0,0,0|0,0,1]=3 23 B6R0.2 CC(=O)CC(C)=O C15499 [2,0,0,0,0,0|0,0,0]=2 24 B6R0.2 CC(=O)CC(C)C C19263 [2,0,0,0,0,0|1,0,1]=4 25 B6R0.2 CC(=O)CC(N)=O C11106 [2,0,0,0,0,0|1,0,0]=3 26 B6R0.2 CC(C)CC(=O)O C08262 [2,0,0,0,0,0|1,0,1]=4 27 B6R0.2 CN(C)CC(=O)O C01026 [2,0,0,0,0,0|2,0,0]=4 28 B6R0.2 C[C@@H](O)CC(=O)O C01089 [2,0,0,0,0,0|0,0,2]=4 29 B6R0.2 C[C@H](O)CC(=O)O C03197 [2,0,0,0,0,0|0,0,2]=4 30 B6R0.2 C[S+](C)CC(=O)O C03392 [2,0,0,0,0,0|2,0,0]=4 31 B6R0.2 NC(=O)CC(=O)O C04131 [2,0,0,0,0,0|1,0,0]=3 32 B6R0.2 NC(=O)NC(=O)O C01010 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.2 O=C(O)CC(=O)O C00383 [2,0,0,0,0,0|1,0,0]=3 34 B6R0.2 O=C(O)CC(=O)O C02028 [2,0,0,0,0,0|1,0,0]=3 35 B6R0.2 O=C(O)CC(=O)O C04025 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.2 [*]C(=O)CC(=O)O C01656 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.4 CCCCC(=O)O C00803 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.4 CCCCC(N)=O C01842 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.4 CCNCC(=O)O C11735 [2,0,0,0,0,0|2,0,0]=4 40 B6R0.6 CCC\C=C\C=O C08497 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.6 CC\C=C/CC=O C16310 [2,0,0,0,0,0|1,0,0]=3 42 B8R0.2 O=C(O)[C@@H](O)C(=O)CO C21612 [1,1,0,0,0,0|2,0,0]=4 43 B8R0.2 O=C(O)[C@H](O)C(=O)CO C03064 [1,1,0,0,0,0|2,0,0]=4 44 B8R0.19 [*]SC(=O)CC(=O)OC C19673 [1,1,0,0,0,0|1,0,0]=3 45 B8R0.23 C=C(CC(=O)O)C(C)C C11950 [1,1,0,0,0,0|2,0,0]=4 46 B8R0.23 CC(=O)CC(=O)C(=O)O C02132 [1,1,0,0,0,0|1,0,1]=4 47 B8R0.23 CC(C)C(=O)CC(=O)O C03467 [1,1,0,0,0,0|1,0,0]=3 48 B8R0.6 CCCCCC(=O)CC C17145 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.6 CCCCCC(=O)NC C02722 [1,1,0,0,0,0|1,0,1]=4 50 B8R0.3 CCOC(=O)N(C)N=O C19301 [1,1,0,0,0,0|2,0,0]=4 51 B8R0.3 C\C=C(/C)C(=O)OCC C08487 [1,1,0,0,0,0|0,0,1]=3 52 B8R0.12 CCOP(=O)(O)C(N)=O C18789 [0,1,0,0,1,0|2,0,0]=4 53 B10R0.23 CCCC(CC(C)=O)C(=O)O C16655 [0,2,0,0,0,0|1,0,1]=4 54 B10R0.2 CCCC(=O)CC(=O)CCC C02445 [0,2,0,0,0,0|1,0,0]=3 55 B10R0.2 CCCC(=O)CC(=O)OCC C02975 [0,2,0,0,0,0|0,0,0]=2 56 B10R0.2 CCC[C@@H](O)CC(=O)OCC C03864 [0,2,0,0,0,0|0,0,2]=4 57 B10R0.2 CCC[C@H](O)CC(=O)OCC C03865 [0,2,0,0,0,0|0,0,2]=4 58 B10R0.2 CCOC(=O)OC(=O)OCC C11592 [0,2,0,0,0,0|1,0,0]=3 59 B8R1.4 O=C1CCCC(=O)C1 C01066 [1,0,0,1,0,0|0,0,0]=2 60 B8R1.4 O=C1CCCC(=O)N1 C07275 [1,0,0,1,0,0|1,0,0]=3 61 B8R1.4 O=C1CCCC(O)C1 C03228 [1,0,0,1,0,0|0,0,2]=4 62 B8R1.4 O=C1CCNC(=O)N1 C00429 [1,0,0,1,0,0|2,0,0]=4 63 B8R1.18 CN1CC(=O)NC1=O C02565 [1,0,0,1,0,0|2,0,0]=4 64 B8R1.5 O=C1CCCCC1=O C06105 [0,0,0,1,1,0|1,0,0]=3 65 B10R1.64 [*]C(=O)N[C@H]1CCOC1=O C18049 [0,0,0,1,0,1|1,0,0]=3 66 B10R1.475 CCC1(C)CC(=O)NC1=O C07505 [0,1,0,1,0,0|2,0,0]=4 67 B10R1.329 CC1(O)CC(=O)OC(O)C1 C00772 [0,1,0,1,0,0|0,0,2]=4 68 B6R0.3 C=C(C)C(=O)OC C14527 [1,0,0,0,1,0|1,0,0]=3 69 B6R0.3 C=C(C)C(=O)OC C19504 [1,0,0,0,1,0|1,0,0]=3 70 B6R0.3 CCC(=N)C(=O)O C20905 [1,0,0,0,1,0|2,0,0]=4 71 B6R0.3 CCC(=O)C(=O)O C00109 [1,0,0,0,1,0|1,0,0]=3 72 B6R0.3 O=C(O)C(=O)CO C00168 [1,0,0,0,1,0|2,0,0]=4 73 B6R0.3 O=C(O)C(=O)CS C00957 [1,0,0,0,1,0|2,0,0]=4 74 B6R0.3 [*]CC(=O)C(=O)O C00972 [1,0,0,0,1,0|2,0,0]=4 75 B6R0.3 [*]CC(=O)C(=O)O C17265 [1,0,0,0,1,0|2,0,0]=4