0 B21R0.81 CCCCCCCCCCCCCCCCCCCC(=O)O Amb569790 [0,0,0,0,0,0|0,0,0]=0 1 B21R0.81 CCCCCCCCCCCCCCCCCCCC(N)=O Amb34902964 [0,0,0,0,0,0|1,0,0]=1 2 B21R0.81 CCCCCCCCCCCCCCCCCCNC(C)=O Amb31271816 [0,0,0,0,0,0|2,0,0]=2 3 B21R0.81 CCCCCCCCCCCCCCCCCCOC(=O)Cl Amb22002449 [0,0,0,0,0,0|2,0,0]=2 4 B21R0.81 CCCCCCCCCCCCCCCCCCOC(C)=O Amb2720715 [0,0,0,0,0,0|2,0,0]=2 5 B21R0.81 CCCCCCCC\C=C/CCCCCCCCCC(=O)O Amb22337523 [0,0,0,0,0,0|0,0,2]=2 6 B21R0.81 CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)O Amb21928664 [0,0,0,0,0,0|0,0,4]=4 7 B21R0.81 O=C(O)CCCCCCCCCCCCCCCCCCBr Amb10071516 [0,0,0,0,0,0|1,0,0]=1 8 B21R0.81 O=C(O)CCCCCOCCCCCOCCCCCCCl Amb33719429 [0,0,0,0,0,0|3,0,0]=3 9 B21R0.81 O=C(O)CCCCCOCCOCCOCCCCCCCl Amb33719426 [0,0,0,0,0,0|4,0,0]=4 10 B20R0.2932 C=COCCCCCCCCCCCCCCCCCC Amb22166818 [1,0,0,0,0,0|2,0,0]=3 11 B20R0.2932 CCCCCCCCCCCCCCCCCCCC=O Amb31276940 [1,0,0,0,0,0|0,0,0]=1 12 B20R0.2932 CCCCCCCCCCCCCCCCCCCCBr Amb6366539 [1,0,0,0,0,0|1,0,1]=3 13 B20R0.2932 CCCCCCCCCCCCCCCCCCCCC Amb8516164 [1,0,0,0,0,0|1,0,1]=3 14 B20R0.2932 CCCCCCCCCCCCCCCCCCCCCl Amb9787516 [1,0,0,0,0,0|1,0,1]=3 15 B20R0.2932 CCCCCCCCCCCCCCCCCCCCN Amb21856094 [1,0,0,0,0,0|1,0,1]=3 16 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO Amb33779545 [1,0,0,0,0,0|0,0,1]=2 17 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO Amb8514509 [1,0,0,0,0,0|0,0,1]=2 18 B20R0.2932 CCCCCCCCCCCCCCCCCCN=C=S Amb8516738 [1,0,0,0,0,0|1,1,1]=4 19 B20R0.2932 CCCCCCCCCCCCCCCCCCNC=O Amb22347045 [1,0,0,0,0,0|1,0,0]=2 20 B20R0.2932 CCCCCCCCCCCCCCCCNCCCC Amb9787050 [1,0,0,0,0,0|2,0,1]=4 21 B20R0.2932 CCCCCCCCCCCCCCCCNCCCN Amb20171946 [1,0,0,0,0,0|2,0,1]=4 22 B20R0.2932 CCCCCCCCCCCCCCCCOCCCO Amb22236126 [1,0,0,0,0,0|1,0,1]=3 23 B20R0.2932 CCCCCCCCCCCCCCOCCOCCO Amb22350712 [1,0,0,0,0,0|2,0,1]=4 24 B20R0.2932 CCCCCCCCCCNCCCCCCCCCC Amb29844640 [1,0,0,0,0,0|2,0,1]=4 25 B20R0.2932 CCCCCCCCCCNCCCCCCCCCC Amb9787063 [1,0,0,0,0,0|2,0,1]=4 26 B20R0.2932 CCCCCCCCCCSCCCCCCCCCC Amb6366254 [1,0,0,0,0,0|2,0,1]=4 27 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O Amb8514349 [1,0,0,0,0,0|0,0,0]=1 28 B20R0.31940 CCCCCCCCCCCCCCCCCCN(C)C Amb8386209 [1,0,0,0,0,0|3,0,0]=4 29 B20R0.31940 CCCCCCCCCCCCCCCCNCC(C)O Amb9787061 [1,0,0,0,0,0|2,0,1]=4 30 B22R0.2907 CCCCCCCCCCCCCCCCCCCCC(=O)O Amb8514285 [0,1,0,0,0,0|0,0,0]=1 31 B22R0.9148 O=C(O)CCCCCCCCCCCCCCCCCC(=O)O Amb24184045 [0,1,0,0,0,0|1,0,1]=3 32 B22R0.9489 CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-] Amb9787393 [0,1,0,0,0,0|2,0,1]=4 33 B22R0.31744 COC(=O)CCCCCCCCCCCCCCCCC(=O)O Amb30982083 [0,1,0,0,0,0|1,0,1]=3 34 B22R0.37964 CCCCCCCCCCCCCCCCCCCC(=O)OC Amb10070431 [0,1,0,0,0,0|0,0,0]=1 35 B22R0.37964 CCCCCCCCCCCCCCCCCCOC(=O)CC Amb33987891 [0,1,0,0,0,0|2,0,0]=3 36 B22R0.37964 CCCCCCCC\C=C/CCCCCCCCCC(=O)OC Amb21928796 [0,1,0,0,0,0|0,0,2]=3 37 B19R0.36 BrCCCCCCCCCCCCCCCCCCBr Amb22350564 [2,0,0,0,0,0|2,0,0]=4 38 B19R0.36 CCCCCCCCCCCCCCCCCCCN Amb22729932 [2,0,0,0,0,0|1,0,0]=3 39 B19R0.36 CCCCCCCCCCCCCCCCCCCO Amb9828837 [2,0,0,0,0,0|0,0,0]=2 40 B19R0.36 CCCCCCCCCCCCCCCCCCNC Amb6456605 [2,0,0,0,0,0|1,0,1]=4 41 B19R0.36 CCCCCCCCCCCCCCCCNCCO Amb9787073 [2,0,0,0,0,0|1,0,0]=3 42 B19R0.36 CCCCCCCCCCCCCCCC[NH2+]CCO Amb9787076 [2,0,0,0,0,0|1,0,0]=3 43 B19R0.36 ClCCCCCCCCCCCCCCCCCCCl Amb22641806 [2,0,0,0,0,0|2,0,0]=4 44 B19R0.36 OCCCCCCCCCCCCCCCCCCO Amb17672295 [2,0,0,0,0,0|1,0,0]=3 45 B19R0.149 C#CCCCCCCCCCCCCCCCC(=O)O Amb19930518 [2,0,0,0,0,0|0,0,2]=4 46 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)Cl Amb16232724 [2,0,0,0,0,0|1,0,0]=3 47 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb2708782 [2,0,0,0,0,0|0,0,0]=2 48 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb34195662 [2,0,0,0,0,0|0,0,0]=2 49 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb20246452 [2,0,0,0,0,0|0,0,1]=3 50 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb21962914 [2,0,0,0,0,0|0,0,1]=3 51 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb22276139 [2,0,0,0,0,0|0,0,1]=3 52 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb6366566 [2,0,0,0,0,0|0,0,1]=3 53 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb8516681 [2,0,0,0,0,0|0,0,1]=3 54 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb8517289 [2,0,0,0,0,0|0,0,1]=3 55 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb9787727 [2,0,0,0,0,0|0,0,1]=3 56 B19R0.149 CCCCCCCCCCCCCCCCCC(C)=O Amb6366421 [2,0,0,0,0,0|1,0,0]=3 57 B19R0.149 CCCCCCCCCCCCCCCCNC(C)=O Amb3734342 [2,0,0,0,0,0|2,0,0]=4 58 B19R0.149 CCCCCCCCCCCCCCCCOC(=O)Cl Amb19944676 [2,0,0,0,0,0|2,0,0]=4 59 B19R0.149 CCCCCCCCCCCCCCCCOC(C)=O Amb9787518 [2,0,0,0,0,0|2,0,0]=4 60 B19R0.149 CCCCCCCCCCC\C=C\CCCCC(=O)O Amb22732392 [2,0,0,0,0,0|0,0,2]=4 61 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb22432561 [2,0,0,0,0,0|0,0,2]=4 62 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb6600107 [2,0,0,0,0,0|0,0,2]=4 63 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb33987863 [2,0,0,0,0,0|0,0,2]=4 64 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb7809233 [2,0,0,0,0,0|0,0,2]=4 65 B19R0.149 CCCCCC\C=C\CCCCCCCCCC(=O)O Amb6297192 [2,0,0,0,0,0|0,0,2]=4 66 B19R0.149 O=C(O)CCCCCCCCCCCCCCCCBr Amb19887564 [2,0,0,0,0,0|1,0,0]=3 67 B21R0.18592 CCCCCCCCCCC(O)CCCCCCCCCC Amb6366433 [1,1,0,0,0,0|1,0,1]=4 68 B21R0.36664 C=CCCCCCCCCCCCCCCCCCCCC Amb19930029 [1,1,0,0,0,0|1,0,0]=3 69 B21R0.36664 CCCCCCCCCCCCCCCCCCNCCO Amb9787072 [1,1,0,0,0,0|0,0,1]=3 70 B21R0.36664 CCCCCCCCCCCCCCCCCCOCCO Amb13883668 [1,1,0,0,0,0|0,0,1]=3 71 B21R0.36664 CCCCCCCCCCCCCCCCNCCCNC Amb20171923 [1,1,0,0,0,0|2,0,0]=4 72 B21R0.36664 ClCCCCCCCCCCCCCCCCCCCCCl Amb22641783 [1,1,0,0,0,0|1,0,1]=4 73 B21R0.36664 OCCCCCCCCCCCCCCCCCCCCBr Amb2694965 [1,1,0,0,0,0|0,0,1]=3 74 B21R0.36766 CCCCCCCCCCCCCCCCOCC(O)CO Amb4458901 [1,1,0,0,0,0|1,0,1]=4 75 B21R0.9014 O=C(O)CCCCCCCCCCCCCCCCC(=O)O Amb10070432 [1,1,0,0,0,0|1,0,1]=4 76 B21R0.36399 CCCCCCCCCCCCCCCCCCP(=O)(O)O Amb16231488 [1,1,0,0,0,0|1,0,0]=3 77 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NCC(=O)O Amb4466188 [1,1,0,0,0,0|1,0,1]=4 78 B23R0.9269 CCCCCCCCCCCCCCCCCCCCC(=O)OC Amb21928802 [0,2,0,0,0,0|0,0,0]=2 79 B23R0.9269 CCCCCCCCCCCCCCCCCCOCC(O)CO Amb8392873 [0,2,0,0,0,0|0,0,2]=4 80 B23R0.9272 C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC Amb6366335 [0,2,0,0,0,0|2,0,0]=4 81 B23R0.9276 CCCCCCCCCCCCCCCCNC(=O)CCC(=O)O Amb6540753 [0,2,0,0,0,0|0,0,1]=3 82 B23R0.24479 O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O Amb10807652 [0,2,0,0,0,0|0,0,1]=3 83 B23R0.36959 CCCCCCCCCCCCCCCCCCCCCC(=O)O Amb533227 [0,2,0,0,0,0|0,0,0]=2 84 B23R0.36959 CCCCCCCCCCCCCCCCCCCCOC(C)=O Amb33961490 [0,2,0,0,0,0|1,0,0]=3 85 B23R0.36959 CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O Amb8386646 [0,2,0,0,0,0|0,0,0]=2 86 B23R0.36959 CCCCCCCC\C=C/CCCCCCCCCCCC(N)=O Amb8513317 [0,2,0,0,0,0|1,0,0]=3 87 B23R0.36959 CCCCCCCC\C=C\CCCCCCCCCCCC(=O)O Amb3995088 [0,2,0,0,0,0|0,0,0]=2 88 B23R0.36959 CCCCCCCC\C=C\CCCCCCCCCCCC(N)=O Amb7092026 [0,2,0,0,0,0|1,0,0]=3 89 B23R0.36661 CCCCCCCCCCCCCCCCCCCC(=O)OCC Amb22349623 [0,2,0,0,0,0|0,0,0]=2 90 B23R0.36661 CCCCCCCCCCCCCCCCCCCC(=O)OCI Amb32413739 [0,2,0,0,0,0|0,0,0]=2 91 B23R0.36661 CCCCCCCCCCCCCCCCNCCC(=O)NCC Amb20171945 [0,2,0,0,0,0|2,0,0]=4 92 B21R1.17781 CCCCCCCCCCCCCCCCCCC1CO1 Amb22730432 [1,0,0,1,0,0|0,0,1]=3 93 B21R1.17781 CCCCCCCCCCCCCCCCOCC1CO1 Amb22338349 [1,0,0,1,0,0|1,0,1]=4 94 B21R1.17805 CCCCCCCCC1OC1CCCCCCCC(=O)O Amb3986889 [1,0,0,1,0,0|1,0,0]=3 95 B23R2.9057477 CCCCCC1CC1CC2CC2CCCCCCCC(=O)O Amb22350340 [0,0,0,2,0,0|0,0,0]=2