0 B5R0.5 B(C(C)C)(O)O AB08847 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.5 CC(C(=O)N)N AB43014 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 CC(C)C(=N)N AB07702 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.5 CC(C)C(=S)N AB32169 [0,0,0,0,0,0|2,1,1]=4 4 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [0,0,0,0,0,0|1,0,1]=2 5 B5R0.5 C[C@@H](C(=O)O)N AB02601 [0,0,0,0,0,0|1,0,1]=2 6 B4R0.1 B(CC)(O)O AB08033 [1,0,0,0,0,0|1,0,2]=4 7 B4R0.1 C#CC(=O)N MB03070 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 C(C(=N)N)O AB12726 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 C(C(=N)N)O AB21804 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 C=C[N+](=O)[O-] CB10433 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 CC(=N)NN AB09895 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 CC(=O)C=O AB00820 [1,0,0,0,0,0|0,0,0]=1 13 B4R0.1 CC(=O)NN AB00888 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CC(=O)NO AB01014 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CCC(=N)N AB07703 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C\C(=N\O)\N AB06530 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 C\C=C(/C)\Br AB00105 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.3 B(\C(=C/C)\C)(O)O AB25207 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 C([C@H](C(=O)O)N)S AB02703 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.3 CC(C)C(=O)NN PB30560 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 CC(CN)C(=O)O AB00933 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.3 CCC(C(=O)O)N AB00928 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.3 CCN(C)C(=O)Cl MB05193 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.3 CN(C(=O)N)N=O CB10099 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.3 COC(=O)C(=N)N AB50977 [0,1,0,0,0,0|2,0,0]=3 26 B6R0.3 C[C@@H](C(=O)OC)N AB02553 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 C[C@@H](CN)C(=O)O AB35706 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 C[C@H](CN)C(=O)O AB08204 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.7 CC(C)(C(=O)N)Br MB05789 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.7 CC(C)(C(=O)O)N AB00918 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.2 B(C=C(C)C)(O)O AB08065 [0,0,0,0,0,1|2,0,1]=4 32 B6R0.2 CC(=O)NC(=N)N AB02893 [0,0,0,0,0,1|2,0,0]=3 33 B3R0.1 C(=O)NN AB00881 [2,0,0,0,0,0|2,0,0]=4 34 B3R0.1 C\C=C/I AB73504 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.1 C\C=C\Br AB00109 [2,0,0,0,0,0|1,0,0]=3 36 B5R0.1 B(\C=C\C)(O)O AB11274 [1,1,0,0,0,0|1,0,1]=4 37 B5R0.1 C#CCC(=O)O AB11673 [1,1,0,0,0,0|0,0,2]=4 38 B5R0.1 CC(=O)\C=N\O AB00206 [1,1,0,0,0,0|0,0,0]=2 39 B5R0.3 C(=O)C(C=O)Br PB21703 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.3 C(=O)N(C=O)[Na] AB03947 [1,1,0,0,0,0|2,0,0]=4 41 B5R0.3 C=C(CO)CO PB20901 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.3 CCC(=O)C=O AB21438 [1,1,0,0,0,0|0,0,0]=2 43 B5R0.3 CCC(=O)NN PB26058 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.3 COC(=O)CN AB01112 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.2 CCC(CC(=O)O)N AB01525 [0,1,0,0,0,1|1,0,1]=4 46 B7R0.2 C\C(=C/C(=O)OC)\N AB00926 [0,1,0,0,0,1|1,0,0]=3 47 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [0,1,0,0,0,1|1,0,0]=3 48 B7R0.16 CC(C)[C@@H](C(=O)O)N AB02570 [0,1,0,0,0,1|1,0,1]=4 49 B7R0.16 CC(C)[C@H](C(=O)O)N AB02568 [0,1,0,0,0,1|1,0,1]=4 50 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [0,2,0,0,0,0|1,0,1]=4 51 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [0,2,0,0,0,0|1,0,1]=4 52 B7R0.5 CCOC(=O)C(=O)N AB00911 [0,2,0,0,0,0|1,0,0]=3 53 B7R0.5 CCOC(=O)C(=S)N PB24589 [0,2,0,0,0,0|1,1,0]=4 54 B7R0.5 CNC[C@@H](C(=O)O)N CB10181 [0,2,0,0,0,0|1,0,1]=4 55 B7R0.5 CNC[C@@H](C(=O)O)N CB11070 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.10 CCC(C(=O)OC)N AB16757 [0,2,0,0,0,0|1,0,1]=4 57 B7R0.10 C\C(=C(\C)/OC)\C#N AB65883 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.13 CC(C)(CN)C(=O)O AB49662 [0,2,0,0,0,0|1,0,1]=4 59 B7R0.13 CC[C@@](C)(C(=O)O)N AB03946 [0,2,0,0,0,0|1,0,1]=4 60 B7R0.13 CC[C@](C)(C(=O)O)N AB07274 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.13 C[C@@](CO)(C(=O)O)N AB03932 [0,2,0,0,0,0|0,0,2]=4 62 B7R0.13 C[C@@](CS)(C(=O)O)N AB56457 [0,2,0,0,0,0|0,1,1]=4 63 B7R0.13 C[C@](CO)(C(=O)O)N AB03935 [0,2,0,0,0,0|0,0,2]=4 64 B7R0.13 C[C@](CS)(C(=O)O)N AB65504 [0,2,0,0,0,0|0,1,1]=4 65 B7R0.14 CC(C)(C(=O)OC)F AB13921 [0,2,0,0,0,0|1,0,1]=4 66 B7R0.15 CCC(CN)C(=O)O AB62466 [0,2,0,0,0,0|1,0,1]=4 67 B5R1.2 C1C(=O)CN1 PB32275 [1,0,0,1,0,0|1,0,1]=4 68 B5R1.2 C1C(=O)CO1 PB20352 [1,0,0,1,0,0|0,0,1]=3 69 B5R1.2 C1C(=O)CS1 PB29880 [1,0,0,1,0,0|0,1,1]=4 70 B7R1.2 C1C(=CC(=O)N1)Br CB11702 [0,0,0,1,0,1|2,0,0]=4 71 B7R1.2 C1C(=O)N=C(N1)N AB60588 [0,0,0,1,0,1|2,0,0]=4 72 B7R1.2 CC1=NC(=O)N=C1 AB05017 [0,0,0,1,0,1|2,0,0]=4 73 B7R1.2 Cc1cc(on1)N MB00134 [0,0,0,1,0,1|2,0,0]=4 74 B7R1.2 Cc1cnc(o1)O AB53086 [0,0,0,1,0,1|2,0,0]=4 75 B7R1.2 Cc1cnc(s1)O AB53102 [0,0,0,1,0,1|2,0,0]=4 76 B7R1.2 Cc1coc(n1)Br AB68303 [0,0,0,1,0,1|2,0,0]=4 77 B7R1.2 Cc1coc(n1)Cl AB68302 [0,0,0,1,0,1|2,0,0]=4 78 B7R1.2 Cc1coc(n1)N PB17112 [0,0,0,1,0,1|2,0,0]=4 79 B7R1.2 Cc1nc(on1)C AB44073 [0,0,0,1,0,1|2,0,0]=4 80 B7R1.2 Cc1nc(on1)Cl AB44075 [0,0,0,1,0,1|2,0,0]=4 81 B7R1.2 Cc1nc(on1)N AB44302 [0,0,0,1,0,1|2,0,0]=4 82 B7R1.2 Cc1nc(on1)O AB50309 [0,0,0,1,0,1|1,0,1]=4 83 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O PB33460 [0,0,0,1,0,1|1,0,1]=4 84 B7R1.20 C1CC1CC(=O)O PB21648 [0,0,0,1,0,1|1,0,1]=4 85 B7R1.4 C1CNC(=O)[C@H]1O AB29512 [0,1,0,1,0,0|1,0,1]=4 86 B7R1.4 C1COC(=O)[C@@H]1O MB00930 [0,1,0,1,0,0|0,0,2]=4 87 B7R1.4 Cc1c(con1)N MB11367 [0,1,0,1,0,0|2,0,0]=4 88 B7R1.4 Cc1c(ocn1)C AB63543 [0,1,0,1,0,0|2,0,0]=4 89 B7R1.4 Cc1c(ocn1)N MB11381 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.4 Cc1cnoc1N MB11360 [0,1,0,1,0,0|2,0,0]=4 91 B7R1.4 Cc1conc1N MB11363 [0,1,0,1,0,0|2,0,0]=4 92 B7R1.8 C1CC(=O)C1CO PB37542 [0,1,0,1,0,0|1,0,1]=4 93 B7R1.18 C1C(CN1)C(=O)O PB12129 [0,1,0,1,0,0|1,0,1]=4 94 B7R1.18 C1C(CO1)C(=O)O PB18896 [0,1,0,1,0,0|0,0,2]=4 95 B7R1.18 C1CN(C1)C(=O)O AB16585 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.18 C1CNC1C(=O)O PB12060 [0,1,0,1,0,0|1,0,1]=4 97 B7R1.18 C1CN[C@H]1C(=O)O PB29123 [0,1,0,1,0,0|1,0,1]=4 98 B7R1.18 C1COC1C(=O)O PB26385 [0,1,0,1,0,0|0,0,2]=4 99 B7R1.19 C1CC1(C(=O)O)N PB23174 [0,1,0,1,0,0|1,0,1]=4 100 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,0,0,0,0,2|1,0,1]=4 101 B7R0.6 CC(=O)CNC(=O)C AB02398 [0,0,0,0,0,2|1,0,0]=3 102 B7R0.6 CC(=O)NCC(=O)O AB00351 [0,0,0,0,0,2|0,0,0]=2