0 B8R0.22 CCCC(CC)CCC T72101 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.22 CCCC(CO)CCC 77508 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.22 CCCN(CC)CCC D90576 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.22 CCC[C@@H](CC=O)SC A10718 [0,0,0,0,0,0|0,0,2]=2 4 B8R0.22 CCN(CCO)CCO C10661 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.7 C#CCN(C)CCO W16073 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.7 CCCC(C)CCC D91347 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.7 O=C(CCO)CCO 20750 [1,0,0,0,0,0|1,1,1]=4 8 B7R0.12 CCCC(OC)OC A11051 [1,0,0,0,0,0|1,1,0]=3 9 B7R0.12 CCN(CC)CCO D88192 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.12 CCN(CC)CCO D97833 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.12 COC(CCCl)OC D89518 [1,0,0,0,0,0|2,1,0]=4 12 B9R0.17 CCSC(SCC)SCC D92666 [0,1,0,0,0,0|3,0,0]=4 13 B9R1.2 CCC1CCCC(C)C1 D90512 [0,0,0,1,0,0|2,0,0]=3 14 B9R1.2 CCC1CCCC(O)C1 AC6164 [0,0,0,1,0,0|1,0,0]=2 15 B9R1.2 COC1CCCC(O)C1 P16568 [0,0,0,1,0,0|0,1,0]=2 16 B9R1.7 NCCN1CC[C@H](O)C1 S11096 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.8 BrCCN1CCOCC1 75915 [0,0,0,1,0,0|3,0,0]=4 18 B9R1.8 C=CCC1CCCCC1 D88393 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.8 CCCC1CCCCC1 D91999 [0,0,0,1,0,0|2,0,0]=3 20 B9R1.8 CCC[C@H]1CCCCN1 F16896 [0,0,0,1,0,0|2,0,0]=3 21 B9R1.8 ClCCN1CCCCC1 D87923 [0,0,0,1,0,0|3,0,0]=4 22 B9R1.8 OCCC1SCCCS1 D80727 [0,0,0,1,0,0|1,0,0]=2 23 B9R1.8 OCC[C@H]1CNCCN1 F13481 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.33 CN1CCC[C@@H]1CCCl D87704 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.89 NCC1CCCCCC1 C10073 [0,0,0,1,0,0|3,0,0]=4 26 B6R0.1 C#C[C@@H](O)CCC D90806 [2,0,0,0,0,0|1,0,1]=4 27 B6R0.1 C=CC[C@@H](C)CC D91307 [2,0,0,0,0,0|0,0,2]=4 28 B6R0.1 CCC[C@@H](C)CC D91320 [2,0,0,0,0,0|0,0,0]=2 29 B6R0.1 CCC[C@@H](O)CC F16582 [2,0,0,0,0,0|0,1,0]=3 30 B6R0.1 CCC[C@H](N)CO A10465 [2,0,0,0,0,0|1,0,0]=3 31 B6R0.1 CCC[C@H](N)CO A10469 [2,0,0,0,0,0|1,0,0]=3 32 B6R0.1 CC[C@H](C)CCO D91364 [2,0,0,0,0,0|0,0,0]=2 33 B6R0.1 CC[C@H](C)CCO T72450 [2,0,0,0,0,0|0,0,0]=2 34 B6R0.1 COC[C@H](C)OC D90270 [2,0,0,0,0,0|1,1,0]=4 35 B6R0.1 C[C@H](CO)CCN T71428 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.1 C\C=C\[C@@H](C)CC D91310 [2,0,0,0,0,0|0,0,2]=4 37 B6R0.6 C#CCCCCC 75208 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.6 C=CCCCCC D90784 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.6 CCCCCC#N D90798 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.6 CCCCCCN D91063 [2,0,0,0,0,0|1,0,0]=3 41 B6R0.6 CCCCCC[Mg+] D78455 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.6 CCCCCNN AC4196 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.6 CCCCCSC D88262 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.6 CCCCOCC D88684 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.6 CCCOCCC D91968 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.6 CCCOCCN D88415 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.6 CCCSCCC D91969 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.6 CCCSCCO D92003 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.6 CCC\C=C/CO D90941 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.6 C\C=C/CCCO D90944 [2,0,0,0,0,0|0,0,2]=4 51 B6R0.6 C\C=C\CCCO D71247 [2,0,0,0,0,0|0,0,2]=4 52 B6R0.6 ClCCCCCCl D89643 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.6 N#CCCCCO D77640 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.6 NCCCCCN 24563 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.9 CC=C(CC)CC D90447 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.9 CCC(CC)CC D90425 [2,0,0,0,0,0|1,0,0]=3 57 B6R0.9 CCC(CC)NC F11986 [2,0,0,0,0,0|1,0,0]=3 58 B6R0.9 CCN(CC)CC D90698 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.9 CC[C@@H](CO)OC D91512 [2,0,0,0,0,0|0,1,0]=3 60 B6R0.9 CSC(SC)SC D86362 [2,0,0,0,0,0|2,0,0]=4 61 B8R0.1 CCCC[C@@H](O)CCC D91820 [1,1,0,0,0,0|1,1,0]=4 62 B8R0.1 CCC[C@H](C)COC=O D90641 [1,1,0,0,0,0|0,0,2]=4 63 B8R0.5 C=C(C)C[C@@H](C)CCC D89821 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.30 CCCC(C)(O)CCC D91412 [1,1,0,0,0,0|1,0,0]=3 65 B8R0.11 CCCCC(CO)CO 36758 [1,1,0,0,0,0|2,0,0]=4 66 B10R0.79 C[C@H](O)CN(CCO)CCO D88906 [0,2,0,0,0,0|2,0,0]=4 67 B8R1.4 CC1CCOC(C)O1 D89707 [1,0,0,1,0,0|1,0,0]=3 68 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [1,0,0,1,0,0|0,0,2]=4 69 B8R1.4 C[C@H]1CCC[C@@H](C)C1 D89772 [1,0,0,1,0,0|1,0,0]=3 70 B8R1.4 C[C@H]1CCC[C@H](C)C1 D89771 [1,0,0,1,0,0|1,0,0]=3 71 B8R1.4 NC1CCCC(O)C1 O10943 [1,0,0,1,0,0|1,0,0]=3 72 B8R1.4 N[C@H]1CCC[C@@H](N)C1 F20603 [1,0,0,1,0,0|2,0,0]=4 73 B8R1.8 CNC[C@H]1CCOC1 P10682 [1,0,0,1,0,0|1,0,0]=3 74 B8R1.8 ClCCN1CCCC1 F13141 [1,0,0,1,0,0|2,0,0]=4 75 B8R1.8 NCCN1CCCC1 65494 [1,0,0,1,0,0|2,0,0]=4 76 B8R1.11 CN1CCC[C@@H]1CN 37196 [1,0,0,1,0,0|2,0,0]=4 77 B8R1.22 C[C@H]1CCCNCC1 W10113 [1,0,0,1,0,0|1,0,0]=3 78 B8R1.1 CN[C@H]1CCN(C)C1 P10055 [1,0,0,1,0,0|2,0,0]=4 79 B8R1.2 BrC[C@H]1CCCCO1 N11991 [1,0,0,1,0,0|1,1,0]=4 80 B8R1.2 CC[C@H]1CCCNC1 N10050 [1,0,0,1,0,0|2,0,0]=4 81 B8R1.2 CC[C@H]1CNCCN1 77624 [1,0,0,1,0,0|2,0,0]=4 82 B8R1.2 CC[C@H]1CNCCO1 S12054 [1,0,0,1,0,0|1,1,0]=4 83 B8R1.2 COC1CCCCC1 D91594 [1,0,0,1,0,0|0,1,0]=3 84 B8R1.2 CO[C@H]1CCCNC1 37170 [1,0,0,1,0,0|1,1,0]=4 85 B8R1.2 NOC1CCCCC1 97660 [1,0,0,1,0,0|1,1,0]=4 86 B8R1.2 OCC1CCNCC1 P19521 [1,0,0,1,0,0|2,0,0]=4 87 B8R1.2 OC[C@H]1CNCCN1 D76640 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.2 OC[C@H]1CNCCO1 F18491 [1,0,0,1,0,0|1,1,0]=4 89 B8R1.2 [C-]#[N+]C1CCCCC1 D89407 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.2 [Mg+]CC1CCCCC1 F16672 [1,0,0,1,0,0|2,0,0]=4 91 B10R1.4 CCCC1CCCCC1O D92012 [0,1,0,1,0,0|2,0,0]=4 92 B10R1.10 CCC[C@H]1CCO[C@@H](C)S1 AC1065 [0,1,0,1,0,0|0,0,0]=2 93 B10R1.18 CC(C)CC1CCCCC1 D91110 [0,1,0,1,0,0|2,0,0]=4 94 B10R1.18 CC(C)CN1CCOCC1 D91109 [0,1,0,1,0,0|2,0,0]=4 95 B10R1.18 C[C@H](O)CN1CCCCC1 AT24868 [0,1,0,1,0,0|2,0,0]=4 96 B10R1.18 C[C@H](O)CN1CCOCC1 AT23627 [0,1,0,1,0,0|2,0,0]=4 97 B10R1.397 CCOC(OCC)[C@@H]1CO1 A11757 [0,1,0,1,0,0|1,1,0]=4 98 B10R1.85 NCCC1CCCCCC1 F10354 [0,1,0,1,0,0|2,0,0]=4 99 B10R1.1 CC1CCN(CCO)CC1 L10075 [0,1,0,1,0,0|2,0,0]=4 100 B10R1.1 NC1CCN(CCO)CC1 AT21839 [0,1,0,1,0,0|2,0,0]=4 101 B10R1.17 CCCOC1CCNCC1 V10010 [0,1,0,1,0,0|2,0,0]=4 102 B10R2.62 O[C@H]1CN2CCC1CC2 86203 [0,0,0,2,0,0|2,0,0]=4 103 B10R2.62 O[C@H]1CN2CCC1CC2 F11430 [0,0,0,2,0,0|2,0,0]=4 104 B10R2.62 O[C@H]1CN2CCC1CC2 O10184 [0,0,0,2,0,0|2,0,0]=4