0 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CC(C)C=NO T4930 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CCCC([O-])=O T1393 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CN(C)CC=O T19099 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CN(C)CC=O T19100 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 C[C@@H](CCO)O T9257 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.1 C[C@@H](O)CCO T19538 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 NCCC(O)=O T0627 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 NCCP(O)=O TN2749 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.1 NCCS(O)=O T5225 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 NOCC(O)=O T29033 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 NOCC(O)=O T5880 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 CC(N)C=O T29820 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 CC(N)CO T27792 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 COC(C)=N T24458 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 C[C@H](O)CO T12810 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.2 CNCCO TN2779 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 NCCC#N T13475 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 OCCCO T40585 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|0,0,1]=2 28 B6R0.2 CC(C)CC(O)=O T5609 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.2 CC(C)OC([S-])=S T20111 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.2 CC(C)SC(N)=N T23300 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.2 CC(CC(O)=O)N TN6756 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.2 CC(O)CC(O)=O T4947 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.2 CN(C)CC(O)=O T4120 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.3 CC(CN)C(O)=O T4887 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 NCC(N)C(O)=O T4755 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.4 CC(C)CCC=O T20931 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.4 CN(C)NCCCl T32428 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.4 NCCCC(O)=O T0508 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.4 NCCSC(N)=N T7543 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.5 C[N+](C)(C)CCCl T20738 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.5 C[N+](C)(C)CCI T32172 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.5 C[N+](C)(C)CCO T1039 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.5 C[N+](C)(C)CCO T14341 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.5 C[N+](C)(C)CCO T8734 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.5 NCCP(O)(O)=O T4703 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.5 NCCS(O)(=O)=O T0022 [0,1,0,0,0,0|3,0,0]=4 53 B6R1.2 CN1CCCC1 T8029 [0,0,0,1,0,0|2,0,0]=3 54 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|2,0,1]=4 55 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 56 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 57 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 58 B3R0.2 CC(N)=S T35367 [2,0,0,0,0,0|1,0,1]=4 59 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|1,0,0]=3 60 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.3 CC(CCl)CCl T31230 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3 63 B5R0.3 CCC(O)C=C TN6958 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.3 NC[C@@H](O)CCl T21259 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|2,0,0]=4 66 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|2,0,0]=4 67 B5R0.5 CC(O)C(C)O T19094 [1,1,0,0,0,0|1,0,0]=3 68 B5R0.5 CN(C)C(C)=O T19439 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.2 CCCSSC T39668 [1,1,0,0,0,0|2,0,0]=4 71 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|0,0,0]=2 72 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,2,0,0,0,0|0,0,0]=2 73 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|0,0,0]=2 74 B7R0.2 CCC(C)CC(O)=O T19122 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.5 CCCC(C)C(O)=O T5685 [0,2,0,0,0,0|1,0,1]=4 77 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,2,0,0,0,0|1,0,1]=4 78 B7R0.10 OC[C@@H](O)[C@H](O)CO T10942 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.10 OC[C@H](O)[C@@H](O)CO T5218 [0,2,0,0,0,0|2,0,0]=4 80 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.10 O[C@@H](CS)[C@@H](O)CS T20224 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.10 O[C@@H](CS)[C@H](O)CS T19299 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.9 CC(O)CC(C)(C)O T0763 [0,2,0,0,0,0|1,0,0]=3 87 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.6 CC(C)CCC(O)=O T19138 [0,2,0,0,0,0|1,0,0]=3 92 B7R0.8 CP(O)(=O)CCCN T23368 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.8 CP([O-])(=O)OCCN T26380 [0,2,0,0,0,0|2,0,0]=4 94 B7R0.8 CS(=O)(=O)SCCN T19437 [0,2,0,0,0,0|2,0,0]=4 95 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|2,0,0]=4 96 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|2,0,0]=4 97 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|0,0,2]=4 98 B7R1.3 CC1CCOCO1 T21291 [0,1,0,1,0,0|1,0,0]=3