0 B4R0.2 C=CCSC M28472 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.2 CCCCO M19029 [0,0,0,0,0,0|0,0,0]=0 2 B4R0.2 CCNCC M24671 [0,0,0,0,0,0|2,0,0]=2 3 B4R0.2 COCCO M19726 [0,0,0,0,0,0|1,0,0]=1 4 B4R0.2 CSSSC M21393 [0,0,0,0,0,0|4,0,0]=4 5 B4R0.2 N#CCCN M26531 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.2 NCCCN M19709 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.2 OCCCO M28314 [0,0,0,0,0,0|1,0,0]=1 8 B3R0.1 NCCO M19560 [1,0,0,0,0,0|1,0,0]=2 9 B3R0.1 NCCO M27552 [1,0,0,0,0,0|1,0,0]=2 10 B3R0.1 NCCS M12233 [1,0,0,0,0,0|1,1,0]=3 11 B3R0.1 NCCS M15246 [1,0,0,0,0,0|1,1,0]=3 12 B5R0.1 CC(C)=CCO M19629 [0,1,0,0,0,0|0,0,2]=3 13 B5R0.1 CC(C)\C=N\O M19919 [0,1,0,0,0,0|1,0,1]=3 14 B5R0.1 CCCC(=O)O M19749 [0,1,0,0,0,0|0,0,1]=2 15 B5R0.1 CCCC(=O)[O-] M12232 [0,1,0,0,0,0|0,0,2]=3 16 B5R0.1 CCOC(N)=O M14805 [0,1,0,0,0,0|1,0,2]=4 17 B5R0.1 CCSC(=N)N M27627 [0,1,0,0,0,0|2,0,1]=4 18 B5R0.1 CNCC(=O)O M17800 [0,1,0,0,0,0|1,0,1]=3 19 B5R0.1 C[C@H](O)CCO M23286 [0,1,0,0,0,0|0,0,0]=1 20 B5R0.1 C\C=C\C(=O)O M19987 [0,1,0,0,0,0|0,0,3]=4 21 B5R0.1 NCCC(=O)O M10320 [0,1,0,0,0,0|1,0,1]=3 22 B5R0.1 NCCS(=O)O M20061 [0,1,0,0,0,0|2,0,0]=3 23 B5R0.1 NOCC(=O)O M20571 [0,1,0,0,0,0|2,0,1]=4 24 B5R0.2 CCCSSC M28231 [0,1,0,0,0,0|1,1,0]=3 25 B5R0.2 NCCCCN M19711 [0,1,0,0,0,0|1,0,0]=2 26 B5R0.3 CCC(C)C=O M19674 [0,1,0,0,0,0|0,0,2]=3 27 B5R0.3 O=CC(O)CO M19681 [0,1,0,0,0,0|1,0,1]=3 28 B5R0.3 OCC(O)CO M19631 [0,1,0,0,0,0|1,0,0]=2 29 B5R0.3 OCC(S)CS M15209 [0,1,0,0,0,0|1,0,0]=2 30 B5R1.1 C1=COCC1 M10663 [0,0,0,1,0,0|0,0,2]=3 31 B5R1.1 C1CCNC1 M20242 [0,0,0,1,0,0|1,0,0]=2 32 B5R1.3 ClCC1CO1 M12141 [0,0,0,1,0,0|1,0,0]=2 33 B5R1.3 ClCC1CO1 M19169 [0,0,0,1,0,0|1,0,0]=2 34 B5R1.3 N#CC1CC1 M14988 [0,0,0,1,0,0|1,0,1]=3 35 B2R0.1 CNC M20016 [2,0,0,0,0,0|1,0,0]=3 36 B2R0.1 CON M22875 [2,0,0,0,0,0|2,0,0]=4 37 B2R0.1 O=CO M20283 [2,0,0,0,0,0|1,0,1]=4 38 B4R0.1 CC(=O)NO M14966 [1,1,0,0,0,0|1,0,1]=4 39 B4R0.1 CC(C)CO M20289 [1,1,0,0,0,0|0,0,0]=2 40 B4R0.1 CC(O)CO M20276 [1,1,0,0,0,0|0,0,0]=2 41 B4R0.1 CCC(=O)O M19664 [1,1,0,0,0,0|0,0,1]=3 42 B4R0.1 NCC(=O)O M18816 [1,1,0,0,0,0|1,0,1]=4 43 B4R0.1 O=C(O)CO M20606 [1,1,0,0,0,0|1,0,1]=4 44 B4R0.1 O=C([O-])CO M16838 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.1 COC(=O)CCN M21383 [0,2,0,0,0,0|1,0,1]=4 46 B6R0.2 CC(=O)CC(C)C M20232 [0,2,0,0,0,0|0,0,2]=4 47 B6R0.2 CC(C)CC(=O)O M20269 [0,2,0,0,0,0|0,0,1]=3 48 B6R0.2 CC(C)CC(N)=O M14938 [0,2,0,0,0,0|0,0,2]=4 49 B6R0.2 CC(N)CC(=O)O M24529 [0,2,0,0,0,0|0,0,1]=3 50 B6R0.2 CC(O)CC(=O)O M19752 [0,2,0,0,0,0|0,0,1]=3 51 B6R0.2 CN(C)CC(=O)O M17822 [0,2,0,0,0,0|1,0,1]=4 52 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,2,0,0,0,0|0,0,1]=3 53 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,2,0,0,0,0|0,0,1]=3 54 B6R0.3 CC(CN)C(=O)O M19753 [0,2,0,0,0,0|1,0,1]=4 55 B6R0.3 CCC(=O)C(=O)O M19854 [0,2,0,0,0,0|0,0,2]=4 56 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,2,0,0,0,0|0,0,2]=4 57 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,2,0,0,0,0|0,0,1]=3 58 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,2,0,0,0,0|0,0,1]=3 59 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,2,0,0,0,0|1,0,1]=4 60 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,2,0,0,0,0|1,0,1]=4 61 B6R0.3 NC(CO)C(=O)O M18819 [0,2,0,0,0,0|1,0,1]=4 62 B6R0.3 NC(CO)C(=O)O M21581 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.3 NC(CS)C(=O)O M18739 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.3 NC(CS)C(=O)O M21191 [0,2,0,0,0,0|1,0,1]=4 65 B6R0.3 NCC(N)C(=O)O M19732 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,2,0,0,0,0|1,0,1]=4 70 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,2,0,0,0,0|1,0,1]=4 71 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,2,0,0,0,0|1,0,1]=4 72 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.4 C#CCCC(=O)O M15288 [0,2,0,0,0,0|0,0,2]=4 74 B6R0.4 C=CCCC(=O)O M21389 [0,2,0,0,0,0|0,0,2]=4 75 B6R0.4 CCCCC(=O)O M19748 [0,2,0,0,0,0|0,0,0]=2 76 B6R0.4 CCCCC(C)=O M20883 [0,2,0,0,0,0|0,0,1]=3 77 B6R0.4 CCOCC(=O)O M28131 [0,2,0,0,0,0|0,0,1]=3 78 B6R0.4 CSCCC(=O)O M20021 [0,2,0,0,0,0|0,0,1]=3 79 B6R0.4 NCCCC(=O)O M15043 [0,2,0,0,0,0|0,0,1]=3 80 B6R0.5 C[N+](C)(C)CCCl M27322 [0,2,0,0,0,0|2,0,0]=4 81 B6R0.5 C[N+](C)(C)CCO M15467 [0,2,0,0,0,0|1,0,0]=3 82 B6R0.5 C[N+](C)(C)CCO M15578 [0,2,0,0,0,0|1,0,0]=3 83 B6R0.5 C[N+](C)(C)CCO M22630 [0,2,0,0,0,0|1,0,0]=3 84 B6R0.5 NCCP(=O)(O)O M19574 [0,2,0,0,0,0|2,0,0]=4 85 B6R0.5 NCCS(=O)(=O)O M10303 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.5 O=S(=O)([O-])CCO M19983 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.6 CCCCCCO M29392 [0,2,0,0,0,0|0,0,0]=2 88 B6R0.6 CCCCN=C=S M24585 [0,2,0,0,0,0|0,1,0]=3 89 B6R0.6 CCC\C=C\C=O M21392 [0,2,0,0,0,0|0,0,2]=4 90 B6R0.6 CC\C=C/CCO M27539 [0,2,0,0,0,0|0,0,0]=2 91 B6R0.6 COCCCCO M22101 [0,2,0,0,0,0|0,0,0]=2 92 B6R0.6 ClCCNCCCl M16053 [0,2,0,0,0,0|1,0,0]=3 93 B6R0.6 N#CCCCCCl M27271 [0,2,0,0,0,0|1,0,0]=3 94 B6R0.6 NCCCCCN M19735 [0,2,0,0,0,0|1,0,0]=3 95 B6R0.6 OCCNCCO M19680 [0,2,0,0,0,0|0,0,0]=2 96 B6R0.6 OCCSCCO M10422 [0,2,0,0,0,0|0,0,0]=2 97 B6R0.8 C#CC(C)(O)CC M19486 [0,2,0,0,0,0|1,0,1]=4 98 B6R0.9 CCN(CC)N=O M28040 [0,2,0,0,0,0|2,0,0]=4 99 B4R1.2 CC1CO1 M24927 [1,0,0,1,0,0|0,0,0]=2 100 B6R1.2 CC1=NCCN1 M27364 [0,1,0,1,0,0|1,0,1]=4 101 B6R1.2 CN1CCCC1 M21557 [0,1,0,1,0,0|1,0,0]=3 102 B6R1.2 N=C1CCCS1 M27200 [0,1,0,1,0,0|0,1,1]=4 103 B6R1.2 O=C1CCCC1 M19695 [0,1,0,1,0,0|0,0,1]=3 104 B6R1.2 O=C1CCCN1 M20031 [0,1,0,1,0,0|0,0,2]=4 105 B6R1.2 O=C1CCSC1 M28139 [0,1,0,1,0,0|0,0,2]=4 106 B6R1.1 C1CNCCN1 M19487 [0,1,0,1,0,0|1,0,0]=3 107 B6R1.1 C1CSCSC1 M27046 [0,1,0,1,0,0|0,1,0]=3