0 B4R0.2 C=CCSC M28472 [0,0,0,0,0,0|3,0,0]=3 1 B4R0.2 CCCCO M19029 [0,0,0,0,0,0|1,0,2]=3 2 B4R0.2 CCNCC M24671 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.2 COCCO M19726 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.2 CSSSC M21393 [0,0,0,0,0,0|3,1,0]=4 5 B4R0.2 N#CCCN M26531 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.2 NCCCN M19709 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.2 OCCCO M28314 [0,0,0,0,0,0|2,0,2]=4 8 B3R0.1 NCCO M19560 [1,0,0,0,0,0|1,0,2]=4 9 B3R0.1 NCCO M27552 [1,0,0,0,0,0|1,0,2]=4 10 B3R0.1 NCCS M12233 [1,0,0,0,0,0|1,1,1]=4 11 B3R0.1 NCCS M15246 [1,0,0,0,0,0|1,1,1]=4 12 B5R0.1 CC(C)=CCO M19629 [0,1,0,0,0,0|3,0,0]=4 13 B5R0.1 CC(C)\C=N\O M19919 [0,1,0,0,0,0|2,0,1]=4 14 B5R0.1 CCCC(=O)O M19749 [0,1,0,0,0,0|1,0,0]=2 15 B5R0.1 CCCC(=O)[O-] M12232 [0,1,0,0,0,0|1,0,0]=2 16 B5R0.1 CCOC(N)=O M14805 [0,1,0,0,0,0|0,0,0]=1 17 B5R0.1 CCSC(=N)N M27627 [0,1,0,0,0,0|1,1,0]=3 18 B5R0.1 CNCC(=O)O M17800 [0,1,0,0,0,0|2,0,0]=3 19 B5R0.1 CONC(C)=S M11551 [0,1,0,0,0,0|2,1,0]=4 20 B5R0.1 C[C@H](O)CCO M23286 [0,1,0,0,0,0|1,0,2]=4 21 B5R0.1 C\C=C\C(=O)O M19987 [0,1,0,0,0,0|1,0,1]=3 22 B5R0.1 NCCC(=O)O M10320 [0,1,0,0,0,0|2,0,0]=3 23 B5R0.1 NCCS(=O)O M20061 [0,1,0,0,0,0|3,0,0]=4 24 B5R0.1 NOCC(=O)O M20571 [0,1,0,0,0,0|3,0,0]=4 25 B5R0.2 CCCSSC M28231 [0,1,0,0,0,0|2,1,0]=4 26 B5R0.2 NCCCCN M19711 [0,1,0,0,0,0|2,0,1]=4 27 B5R0.3 CCC(C)C=O M19674 [0,1,0,0,0,0|1,0,0]=2 28 B5R0.3 O=CC(O)CO M19681 [0,1,0,0,0,0|2,0,0]=3 29 B5R1.1 C1=COCC1 M10663 [0,0,0,1,0,0|1,0,0]=2 30 B5R1.1 C1=CON=C1 M19338 [0,0,0,1,0,0|2,0,1]=4 31 B5R1.1 C1CCNC1 M20242 [0,0,0,1,0,0|2,0,1]=4 32 B5R1.3 N#CC1CC1 M14988 [0,0,0,1,0,0|2,0,1]=4 33 B2R0.1 CNC M20016 [2,0,0,0,0,0|1,0,1]=4 34 B2R0.1 CON M22875 [2,0,0,0,0,0|1,0,0]=3 35 B2R0.1 NC=O M19662 [2,0,0,0,0,0|1,0,0]=3 36 B2R0.1 O=CO M20283 [2,0,0,0,0,0|0,0,0]=2 37 B2R0.1 O=C[O-] M19984 [2,0,0,0,0,0|0,0,1]=3 38 B2R0.1 O=N[O-] M19521 [2,0,0,0,0,0|1,0,1]=4 39 B2R0.1 O=[Si]=O M11290 [2,0,0,0,0,0|0,1,1]=4 40 B2R0.1 O=[Si]=O M18046 [2,0,0,0,0,0|0,1,1]=4 41 B4R0.1 C=CC(=O)O M19691 [1,1,0,0,0,0|0,0,2]=4 42 B4R0.1 C=CC(N)=O M20290 [1,1,0,0,0,0|0,0,2]=4 43 B4R0.1 CC(=O)NO M14966 [1,1,0,0,0,0|2,0,0]=4 44 B4R0.1 CC(C)CO M20289 [1,1,0,0,0,0|0,0,2]=4 45 B4R0.1 CC(O)CO M20276 [1,1,0,0,0,0|0,0,2]=4 46 B4R0.1 CCC(=O)O M19664 [1,1,0,0,0,0|0,0,0]=2 47 B4R0.1 CNC(=N)N M19576 [1,1,0,0,0,0|2,0,0]=4 48 B4R0.1 COC(N)=O M15223 [1,1,0,0,0,0|0,0,0]=2 49 B4R0.1 NC(=O)CI M23607 [1,1,0,0,0,0|1,0,0]=3 50 B4R0.1 NC(=O)NO M11135 [1,1,0,0,0,0|2,0,0]=4 51 B4R0.1 NCC(=O)O M18816 [1,1,0,0,0,0|1,0,0]=3 52 B4R0.1 NCC(=O)[O-] M18043 [1,1,0,0,0,0|1,0,0]=3 53 B4R0.1 NCC(=O)[O-] M18204 [1,1,0,0,0,0|1,0,0]=3 54 B4R0.1 NCC(N)=O M12544 [1,1,0,0,0,0|1,0,0]=3 55 B4R0.1 NNC(N)=O M15050 [1,1,0,0,0,0|2,0,0]=4 56 B4R0.1 O=C(O)CO M20606 [1,1,0,0,0,0|1,0,0]=3 57 B4R0.1 O=C([O-])CO M16838 [1,1,0,0,0,0|1,0,0]=3 58 B4R0.1 O=C([O-])CS M22100 [1,1,0,0,0,0|1,0,0]=3 59 B4R0.1 O=CC(=O)O M19632 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.1 COC(=O)CCN M21383 [0,2,0,0,0,0|2,0,0]=4 61 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,2,0,0,0,0|1,0,1]=4 62 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.2 CC(=O)CC(C)C M20232 [0,2,0,0,0,0|1,0,0]=3 64 B6R0.2 CC(C)=CC(=O)O M19993 [0,2,0,0,0,0|1,0,1]=4 65 B6R0.2 CC(C)CC(=O)O M20269 [0,2,0,0,0,0|1,0,0]=3 66 B6R0.2 CC(C)CC(N)=O M14938 [0,2,0,0,0,0|1,0,0]=3 67 B6R0.2 CC(N)CC(=O)O M24529 [0,2,0,0,0,0|1,0,0]=3 68 B6R0.2 CC(O)CC(=O)O M19752 [0,2,0,0,0,0|1,0,0]=3 69 B6R0.2 CN(C)CC(=O)O M17822 [0,2,0,0,0,0|2,0,0]=4 70 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,2,0,0,0,0|1,0,0]=3 71 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,2,0,0,0,0|1,0,0]=3 72 B6R0.3 CC(CN)C(=O)O M19753 [0,2,0,0,0,0|2,0,0]=4 73 B6R0.3 CCC(=O)C(=O)O M19854 [0,2,0,0,0,0|1,0,0]=3 74 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,2,0,0,0,0|1,0,0]=3 75 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,2,0,0,0,0|1,0,0]=3 76 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,2,0,0,0,0|1,0,0]=3 77 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,2,0,0,0,0|2,0,0]=4 78 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,2,0,0,0,0|2,0,0]=4 79 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,2,0,0,0,0|1,0,1]=4 80 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,2,0,0,0,0|1,0,1]=4 81 B6R0.3 NC(CO)C(=O)O M18819 [0,2,0,0,0,0|2,0,0]=4 82 B6R0.3 NC(CO)C(=O)O M21581 [0,2,0,0,0,0|2,0,0]=4 83 B6R0.3 NC(CS)C(=O)O M18739 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.3 NC(CS)C(=O)O M21191 [0,2,0,0,0,0|2,0,0]=4 85 B6R0.3 NCC(N)C(=O)O M19732 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,2,0,0,0,0|2,0,0]=4 92 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,2,0,0,0,0|2,0,0]=4 93 B6R0.3 O=C(O)C(=O)CBr M20515 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.4 C#CCCC(=O)O M15288 [0,2,0,0,0,0|1,0,1]=4 95 B6R0.4 C=CCCC(=O)O M21389 [0,2,0,0,0,0|1,0,1]=4 96 B6R0.4 CCCCC(=O)O M19748 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.4 CCCCC(C)=O M20883 [0,2,0,0,0,0|1,0,0]=3 98 B6R0.4 CCOCC(=O)O M28131 [0,2,0,0,0,0|0,0,0]=2 99 B6R0.4 CSCCC(=O)O M20021 [0,2,0,0,0,0|1,0,0]=3 100 B6R0.4 N=C(N)SCCN M20857 [0,2,0,0,0,0|1,1,0]=4 101 B6R0.4 NCCCC(=O)O M15043 [0,2,0,0,0,0|1,0,0]=3 102 B6R0.4 O=CNCC(=O)O M19686 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.6 CCC\C=C\C=O M21392 [0,2,0,0,0,0|1,0,0]=3 104 B6R0.6 CC\C=C/CCO M27539 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.9 CCN(CC)N=O M28040 [0,2,0,0,0,0|2,0,0]=4 106 B4R1.2 CC1CO1 M24927 [1,0,0,1,0,0|0,0,1]=3 107 B6R1.2 CC1=NCCN1 M27364 [0,1,0,1,0,0|2,0,0]=4 108 B6R1.2 N=C1CCCS1 M27200 [0,1,0,1,0,0|1,1,0]=4 109 B6R1.2 O=C1CCCC1 M19695 [0,1,0,1,0,0|1,0,0]=3 110 B6R1.2 O=C1CCCN1 M20031 [0,1,0,1,0,0|1,0,0]=3 111 B6R1.2 O=C1CCSC1 M28139 [0,1,0,1,0,0|0,1,0]=3 112 B6R1.2 O=C1NCCN1 M10780 [0,1,0,1,0,0|1,0,0]=3 113 B6R1.2 S=C1NCCN1 M27229 [0,1,0,1,0,0|1,1,0]=4