0 B4R0.2 CCNCC T31448 [0,0,0,0,0,0|3,0,0]=3 1 B4R0.2 CCNCC T9038 [0,0,0,0,0,0|3,0,0]=3 2 B4R0.2 CNCCO TN2779 [0,0,0,0,0,0|1,0,0]=1 3 B4R0.2 CSCC=C T5579 [0,0,0,0,0,0|1,0,1]=2 4 B4R0.2 CSSSC T8034 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.2 NCCC#N T13475 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.2 OCCCO T40585 [0,0,0,0,0,0|2,0,0]=2 7 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,0]=2 8 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,0,0]=2 9 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.1 C/C=C/C(O)=O T5301 [0,1,0,0,0,0|1,0,2]=4 11 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|1,0,1]=3 12 B5R0.1 CC(C)C=NO T4930 [0,1,0,0,0,0|2,0,1]=4 13 B5R0.1 CCCC([O-])=O T1393 [0,1,0,0,0,0|1,0,2]=4 14 B5R0.1 CN(C)CC=O T19099 [0,1,0,0,0,0|1,0,2]=4 15 B5R0.1 CN(C)CC=O T19100 [0,1,0,0,0,0|1,0,2]=4 16 B5R0.1 CNCC(O)=O T6975 [0,1,0,0,0,0|1,0,1]=3 17 B5R0.1 C[C@@H](CCO)O T9257 [0,1,0,0,0,0|1,0,0]=2 18 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|1,0,0]=2 19 B5R0.1 NCCC(O)=O T0627 [0,1,0,0,0,0|2,0,1]=4 20 B5R0.1 NCCP(O)=O TN2749 [0,1,0,0,0,0|3,0,0]=4 21 B5R0.1 NCCS(O)=O T5225 [0,1,0,0,0,0|2,0,1]=4 22 B5R0.1 NOCC(O)=O T29033 [0,1,0,0,0,0|1,1,1]=4 23 B5R0.1 NOCC(O)=O T5880 [0,1,0,0,0,0|1,1,1]=4 24 B5R0.2 CCCSSC T39668 [0,1,0,0,0,0|1,0,0]=2 25 B5R0.2 NCCCCN T22213 [0,1,0,0,0,0|2,0,0]=3 26 B5R0.3 CC(CCl)CCl T31230 [0,1,0,0,0,0|3,0,0]=4 27 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|1,0,2]=4 28 B5R0.3 CCC(O)C=C TN6958 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.3 NC[C@@H](O)CCl T21259 [0,1,0,0,0,0|3,0,0]=4 30 B5R0.3 OCC(O)C=O T4918 [0,1,0,0,0,0|2,0,0]=3 31 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|2,0,0]=3 33 B5R1.1 C1CC=CO1 T0654 [0,0,0,1,0,0|1,0,1]=3 34 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|1,1,0]=3 35 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|1,1,0]=3 36 B5R1.3 N#CC1CC1 T0536 [0,0,0,1,0,0|2,0,1]=4 37 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,0]=3 38 B2R0.1 CON T21320 [2,0,0,0,0,0|1,1,0]=4 39 B4R0.1 CC(=O)NO T1592 [1,1,0,0,0,0|1,0,1]=4 40 B4R0.1 CC(N)C=O T29820 [1,1,0,0,0,0|0,0,2]=4 41 B4R0.1 CC(N)CO T27792 [1,1,0,0,0,0|0,0,0]=2 42 B4R0.1 COC(C)=N T24458 [1,1,0,0,0,0|0,1,1]=4 43 B4R0.1 CSC(N)=N T22419 [1,1,0,0,0,0|1,0,1]=4 44 B4R0.1 C[C@H](O)CO T12810 [1,1,0,0,0,0|0,0,0]=2 45 B4R0.1 NCC(O)=O T2O2728 [1,1,0,0,0,0|1,0,1]=4 46 B4R0.1 OCC(O)=O T5985 [1,1,0,0,0,0|0,1,1]=4 47 B4R0.1 [O-]C(=O)CS T8530 [1,1,0,0,0,0|0,0,2]=4 48 B6R0.1 CNC(=S)NCO T28190 [0,2,0,0,0,0|1,0,1]=4 49 B6R0.1 COC(=O)CCN T8097 [0,2,0,0,0,0|1,1,0]=4 50 B6R0.1 O[C@@H](CC#N)C=C T25275 [0,2,0,0,0,0|2,0,0]=4 51 B6R0.2 CC(C)CC(O)=O T5609 [0,2,0,0,0,0|1,0,1]=4 52 B6R0.2 CC(CC(O)=O)N TN6756 [0,2,0,0,0,0|1,0,1]=4 53 B6R0.2 CC(O)CC(O)=O T4947 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.2 CN(C)CC(O)=O T4120 [0,2,0,0,0,0|1,0,1]=4 55 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,2,0,0,0,0|1,0,1]=4 56 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,2,0,0,0,0|1,0,1]=4 57 B6R0.3 CC(CO)C(O)=O T19619 [0,2,0,0,0,0|2,0,0]=4 58 B6R0.3 CC(CO)C([O-])=O T29401 [0,2,0,0,0,0|2,0,0]=4 59 B6R0.3 CCC(N)C(O)=O TN6936 [0,2,0,0,0,0|1,0,1]=4 60 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,2,0,0,0,0|1,0,1]=4 61 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,2,0,0,0,0|1,0,1]=4 62 B6R0.3 NC(CO)C(O)=O T8363 [0,2,0,0,0,0|2,0,0]=4 63 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,2,0,0,0,0|2,0,0]=4 64 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,2,0,0,0,0|2,0,0]=4 65 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,2,0,0,0,0|2,0,0]=4 66 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,2,0,0,0,0|2,0,0]=4 67 B6R0.3 OCC(O)C(O)=O T19289 [0,2,0,0,0,0|2,0,0]=4 68 B6R0.4 CC(C)CCC=O T20931 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.4 CCOCC(O)=O T37501 [0,2,0,0,0,0|0,1,1]=4 70 B6R0.4 CN(C)NCCCl T32428 [0,2,0,0,0,0|2,0,0]=4 71 B6R0.4 COCCC(O)=O T20899 [0,2,0,0,0,0|0,1,0]=3 72 B6R0.4 CSCCC(O)=O T5285 [0,2,0,0,0,0|0,0,0]=2 73 B6R0.4 NCCCC(O)=O T0508 [0,2,0,0,0,0|1,0,1]=4 74 B6R0.4 NCCSC(N)=N T7543 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.4 OC(=O)CCC#C T0580 [0,2,0,0,0,0|1,0,1]=4 76 B6R0.4 OC(=O)CCC=C T8032 [0,2,0,0,0,0|1,0,1]=4 77 B6R0.5 C[N+](C)(C)CCCl T20738 [0,2,0,0,0,0|2,0,0]=4 78 B6R0.5 C[N+](C)(C)CCI T32172 [0,2,0,0,0,0|2,0,0]=4 79 B6R0.5 C[N+](C)(C)CCO T1039 [0,2,0,0,0,0|1,0,0]=3 80 B6R0.5 C[N+](C)(C)CCO T14341 [0,2,0,0,0,0|1,0,0]=3 81 B6R0.5 C[N+](C)(C)CCO T8734 [0,2,0,0,0,0|1,0,0]=3 82 B6R0.5 OCCS(O)(=O)=O T20854 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.5 OCCS([O-])(=O)=O T5303 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.6 CC/C=C\CCO T22295 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.6 CCC/C=C/CO TN5162 [0,2,0,0,0,0|1,0,0]=3 86 B6R0.6 CCCCCCO TN6891 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.6 CCCCN=C=S TN6757 [0,2,0,0,0,0|1,1,0]=4 88 B6R0.6 ClCCCCC#N T20456 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.6 ClCCNCCCl T0565 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.6 NCCCCCN T4895 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.6 NCCOCC#C T16586 [0,2,0,0,0,0|1,1,0]=4 92 B6R0.6 NCCOCCN T14009 [0,2,0,0,0,0|1,1,0]=4 93 B6R0.6 NOCCCON T13990 [0,2,0,0,0,0|1,1,0]=4 94 B6R0.6 OCCOCC#C T16656 [0,2,0,0,0,0|0,1,0]=3 95 B6R0.6 OCCOCCBr T14787 [0,2,0,0,0,0|0,1,0]=3 96 B6R0.6 OCCOCCO T21019 [0,2,0,0,0,0|0,1,0]=3 97 B4R1.2 CC1OC1 T19524 [1,0,0,1,0,0|0,0,0]=2 98 B6R1.2 CC1=NCCN1 T21052 [0,1,0,1,0,0|2,0,0]=4 99 B6R1.2 CN1CCCC1 T8029 [0,1,0,1,0,0|2,0,0]=4 100 B6R1.2 N=C1CCCS1 T19958 [0,1,0,1,0,0|1,0,1]=4 101 B6R1.2 O=C1CCSC1 T37630 [0,1,0,1,0,0|0,0,1]=3 102 B6R1.11 NC(=O)C1CO1 T31954 [0,1,0,1,0,0|2,0,0]=4 103 B6R1.1 C1CSCSC1 T19081 [0,1,0,1,0,0|0,1,0]=3