0 B12R1.850 CC(=O)N1C[C@@H](C[C@@H]1C(=O)O)O Z1250093582 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.850 CC(=O)N1C[C@@H](C[C@H]1C(=O)O)O Z1160837276 [0,0,0,0,0,0|0,0,0]=0 2 B12R1.850 CC(=O)N1C[C@H](C[C@@H]1C(=O)O)O Z1262515248 [0,0,0,0,0,0|0,0,0]=0 3 B12R1.850 CC1CC(C(C1)C(=O)O)C(=O)O Z1723429135 [0,0,0,0,0,0|3,0,0]=3 4 B12R1.850 NC(=O)N1CC(CC1C(=O)O)O Z56876515 [0,0,0,0,0,0|1,0,0]=1 5 B12R1.850 O=C1CC(C(C1)C(=O)O)C(=O)O Z1255403572 [0,0,0,0,0,0|2,0,2]=4 6 B11R1.178 CC(=O)N1CCC[C@@H]1C(=O)O Z1078490036 [1,0,0,0,0,0|0,0,0]=1 7 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O Z85923459 [1,0,0,0,0,0|0,0,0]=1 8 B11R1.178 CC(=O)N1CSCC1C(=O)O Z316101354 [1,0,0,0,0,0|1,0,0]=2 9 B11R1.178 CC(C)N1CCCC1C(=O)O Z424762070 [1,0,0,0,0,0|1,0,1]=3 10 B11R1.178 NC(=O)N1CCCC1C(=O)O Z56889385 [1,0,0,0,0,0|1,0,0]=2 11 B11R1.178 NC(=O)N1CCC[C@H]1C(=O)O Z360054132 [1,0,0,0,0,0|1,0,0]=2 12 B11R1.178 O=C(O)C1=C(CCC1)C(=O)O Z1255487192 [1,0,0,0,0,0|2,0,1]=4 13 B11R1.178 O=C(O)C1CCCC1C(=O)O Z1198150630 [1,0,0,0,0,0|2,0,0]=3 14 B11R1.178 O=C(O)C1COCC1C(=O)O Z1262521635 [1,0,0,0,0,0|3,0,0]=4 15 B11R1.178 O=C(O)[C@@H]1CNC[C@H]1C(=O)O Z2307407859 [1,0,0,0,0,0|3,0,0]=4 16 B13R1.1046 CC(=O)N1CC(C[C@H]1C(=O)O)(F)F Z2739903806 [0,1,0,0,0,0|1,0,0]=2 17 B13R1.1046 CC(=O)N1CS(=O)(=O)CC1C(=O)O Z1269158080 [0,1,0,0,0,0|1,0,1]=3 18 B13R1.2988 CO[C@H]1C[C@@H](N(C1)C(=O)C)C(=O)O Z1753047959 [0,1,0,0,0,0|0,0,0]=1 19 B11R0.32 C=C(C)CC(NC(=O)C)C(=O)O Z1198151249 [0,0,1,0,0,0|1,0,1]=3 20 B11R0.32 CC(=O)NC(CC(C)C)C(=O)O Z56755951 [0,0,1,0,0,0|1,0,0]=2 21 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)N Z1198152828 [0,0,1,0,0,0|2,0,1]=4 22 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O Z98657516 [0,0,1,0,0,0|1,0,1]=3 23 B11R0.32 CC(=O)N[C@@H](CC(C)C)C(=O)O Z756438860 [0,0,1,0,0,0|1,0,0]=2 24 B11R0.32 CC(=O)N[C@H](CC(C)C)C(=O)O Z851793110 [0,0,1,0,0,0|1,0,0]=2 25 B11R0.32 CC(C)CC(NC(=O)N)C(=O)O Z56862248 [0,0,1,0,0,0|2,0,0]=3 26 B11R0.85 CC(=O)NCC(=O)NCC(=O)O Z85906528 [0,0,1,0,0,0|1,0,2]=4 27 B13R1.126 O=C(O)[C@@H]1C[C@@H](C[C@@H](C1)C(=O)O)O Z3325143012 [0,0,0,0,0,1|2,0,0]=3 28 B10R0.23 C=CCC(NC(=O)C)C(=O)O Z432087554 [1,0,1,0,0,0|0,0,2]=4 29 B10R0.23 CCCC(NC(=O)C)C(=O)O Z444320916 [1,0,1,0,0,0|0,0,0]=2 30 B10R0.23 CCCC(NC(=O)N)C(=O)O Z444323704 [1,0,1,0,0,0|1,0,0]=3 31 B10R0.23 CCCC(NC(C)C)C(=O)O Z1665263806 [1,0,1,0,0,0|1,0,1]=4 32 B10R0.23 CCC[C@@H](NC(=O)N)C(=O)O Z1262552685 [1,0,1,0,0,0|1,0,0]=3 33 B10R0.78 CCCCC(O)CCC(=O)O Z838959646 [1,0,1,0,0,0|1,0,1]=4 34 B10R0.97 CC(=O)NCCOCC(=O)O Z1323534045 [1,0,1,0,0,0|1,0,0]=3 35 B10R0.97 NC(=O)NCCCCC(=O)O Z90663560 [1,0,1,0,0,0|1,0,0]=3 36 B10R0.97 O=C(O)CCCCCC(=O)O Z104495338 [1,0,1,0,0,0|2,0,0]=4 37 B10R1.39 CC(=O)N1CCCC1C#N Z1227728672 [2,0,0,0,0,0|1,0,1]=4 38 B10R1.39 CC(=O)N1CCCC1CN Z5184060281 [2,0,0,0,0,0|1,0,1]=4 39 B10R1.39 CCC1CCCC1C(=O)O Z1205495847 [2,0,0,0,0,0|1,0,1]=4 40 B10R1.39 NC(=O)N1CCC[C@H]1CO Z1203582422 [2,0,0,0,0,0|1,0,1]=4 41 B10R1.39 O=CC1=CCCC1C(=O)O Z1205494639 [2,0,0,0,0,0|1,0,1]=4 42 B10R1.39 O=NN1CCC[C@H]1C(=O)O Z1198157871 [2,0,0,0,0,0|1,0,0]=3 43 B10R1.59 CN1C[C@@H](C[C@@H]1C(=O)O)O Z3247574257 [2,0,0,0,0,0|0,0,0]=2 44 B10R1.59 N[C@@H]1C[C@@H](C[C@@H]1C(=O)O)O Z2939860921 [2,0,0,0,0,0|2,0,0]=4 45 B12R0.151 CC(C)C[C@H](NC(=O)CCl)C(=O)O Z235342013 [0,1,1,0,0,0|1,0,0]=3 46 B12R0.151 COC(=O)C[C@H](NC(=O)C)C(=O)O Z1123702071 [0,1,1,0,0,0|0,0,2]=4 47 B12R0.151 COC(=O)NC(CC(C)C)C(=O)O Z319610352 [0,1,1,0,0,0|1,0,0]=3 48 B12R0.393 CC(=O)N(CC(=O)O)CP(=O)(O)O Z1726119518 [0,1,1,0,0,0|2,0,0]=4 49 B12R0.393 CC(C)CC(NS(=O)(=O)C)C(=O)O Z45637115 [0,1,1,0,0,0|2,0,0]=4 50 B12R1.263 CS(=O)(=O)N1CCCC1C(=O)N Z193091370 [1,1,0,0,0,0|2,0,0]=4 51 B12R1.263 NS(=O)(=O)N1CCCC1C(=O)O Z295879356 [1,1,0,0,0,0|2,0,0]=4 52 B12R1.263 O=C(O)[C@@H]1CCCN1S(=O)(=O)F Z5021351131 [1,1,0,0,0,0|2,0,0]=4 53 B12R1.368 C#CC(=O)N1CCC[C@@H]1C(=O)O Z1078490662 [1,1,0,0,0,0|0,0,1]=3 54 B12R1.368 C#CC(=O)N1CCC[C@H]1C(=O)O Z756430346 [1,1,0,0,0,0|0,0,1]=3 55 B12R1.368 C=CC(=O)N1CCCC1C(=O)O Z316090866 [1,1,0,0,0,0|0,0,1]=3 56 B12R1.368 CCC(=O)N1CSCC1C(=O)O Z316101256 [1,1,0,0,0,0|1,0,0]=3 57 B12R1.368 CNC(=O)[C@H]1CCCN1C(=O)C Z1216855779 [1,1,0,0,0,0|1,0,0]=3 58 B12R1.368 COC(=O)C1CCCC1C(=O)O Z1255428485 [1,1,0,0,0,0|1,0,0]=3 59 B12R1.368 COC(=O)C1CCCN1C(=O)C Z66459743 [1,1,0,0,0,0|0,0,0]=2 60 B12R1.368 COC(=O)N1CCCC1C(=O)O Z319610280 [1,1,0,0,0,0|0,0,0]=2 61 B12R1.368 O=C(O)C1CCCN1C(=O)CCl Z336080984 [1,1,0,0,0,0|0,0,0]=2 62 B14R1.1126 CC1CCN(C(C1)C(=O)N)C(=O)CCl Z3766270160 [0,1,0,0,0,1|2,0,0]=4 63 B14R1.724 C=C(Br)CN1C[C@@H](C[C@H]1C(=O)OC)O Z1218286654 [0,1,0,0,0,1|1,0,1]=4 64 B14R1.724 C=C(Cl)CN1C[C@H](C[C@H]1C(=O)OC)O Z1421974558 [0,1,0,0,0,1|1,0,1]=4 65 B14R1.3495 CO[C@H]1C[C@@H](N(C1)S(=O)(=O)C)C(=O)O Z1753047962 [0,2,0,0,0,0|1,0,0]=3 66 B12R1.127 CC(C)C[C@H]1NC(=O)CNC1=O Z1509163043 [0,0,1,1,0,0|2,0,0]=4 67 B12R1.844 CC1(CC(=O)N(O1)CC(=O)O)C Z2732518368 [0,0,1,1,0,0|2,0,0]=4 68 B12R1.124 CC(C(=O)O)N1CCCCC1=O Z354005210 [0,0,1,1,0,0|1,0,0]=3 69 B12R1.124 CC(C(=O)O)N1CCOCC1=O Z1323532438 [0,0,1,1,0,0|0,0,0]=2 70 B12R1.261 CC(=O)N1CCCCC1C(=O)O Z85895893 [0,0,1,1,0,0|1,0,0]=3 71 B12R1.261 CC(=O)N1CCOCC1C(=O)O Z1258978283 [0,0,1,1,0,0|0,0,0]=2 72 B12R1.261 CC(=O)N1CCSCC1C(=O)N Z1553145250 [0,0,1,1,0,0|1,1,0]=4 73 B12R1.21 O=C(O)CCC1CCC(=O)NC1 Z1255439730 [0,0,1,1,0,0|1,0,0]=3 74 B12R1.1344 CC(=O)N1CC(C1)OCC(=O)O Z2379579092 [0,0,1,1,0,0|2,0,0]=4 75 B12R2.1145 O=C(O)C1C[C@H]2CC(=O)[C@@H]1C2 Z2275489981 [1,0,0,1,0,0|2,0,0]=4 76 B12R2.221 O=C1NCC(=O)N2C1CCC2 Z1154665601 [1,0,0,1,0,0|1,0,0]=3 77 B12R2.221 O=C1NCC(=O)N2[C@H]1CCC2 Z1198149427 [1,0,0,1,0,0|1,0,0]=3 78 B12R2.1356 O=C(O)C1CCCN1C2CC2 Z1895741358 [1,0,0,1,0,0|1,0,1]=4 79 B14R2.62315 CC(=O)N1CC2(CC1(C2)C(=O)O)C Z2523164845 [0,1,0,1,0,0|1,0,0]=3 80 B14R2.5264 CC(=O)N1C[C@@H]2C[C@]1([C@@H]2C)C(=O)O Z2792081893 [0,1,0,1,0,0|1,0,0]=3 81 B10R0.162 CC(=O)NC(C(=O)O)C(C)C Z56346999 [0,0,1,0,1,0|1,0,0]=3 82 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C Z57032483 [0,0,1,0,1,0|1,0,0]=3 83 B10R0.162 CC(C)C(NC(=O)N)C(=O)O Z56862686 [0,0,1,0,1,0|2,0,0]=4 84 B10R0.162 CC(C)CC(C(=O)N)C(=O)O Z1262518071 [0,0,1,0,1,0|2,0,0]=4 85 B10R0.162 CC(C)CC(C(=O)O)C(=O)O Z1198161254 [0,0,1,0,1,0|2,0,0]=4 86 B10R0.96 CC(CCC(=O)O)CC(=O)O Z104477714 [0,0,1,0,1,0|2,0,0]=4 87 B10R1.361 NC(=O)C1CCC1C(=O)O Z1203638038 [1,0,0,0,1,0|2,0,0]=4 88 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O Z2306736599 [1,0,0,0,1,0|2,0,0]=4 89 B12R0.138 CC(=O)NC(CCC(C)C)C(=O)O Z1201004109 [0,0,1,0,0,1|1,0,0]=3 90 B12R0.138 CC(=O)N[C@@H](CCC(=O)O)C(=O)O Z98654650 [0,0,1,0,0,1|1,0,1]=4 91 B12R1.258 CC(=O)N1CCCC(C1)C(=O)N Z220816104 [1,0,0,0,0,1|1,0,0]=3 92 B12R1.258 CC(=O)N1CCCC(C1)C(=O)O Z85893766 [1,0,0,0,0,1|0,0,0]=2 93 B12R1.258 CC(=O)N1CCOC(C1)C(=O)O Z854090784 [1,0,0,0,0,1|1,0,0]=3 94 B12R1.258 CC(C)N1CCCC(C1)C(=O)O Z1695972376 [1,0,0,0,0,1|1,0,1]=4 95 B12R1.258 NC(=O)C1CCCC(C1)C(=O)O Z1157726699 [1,0,0,0,0,1|2,0,0]=4 96 B12R1.258 NC(=O)N1CCCC(C1)C(=O)O Z104510598 [1,0,0,0,0,1|1,0,0]=3 97 B12R1.258 O=C(O)C1CCCC(C1)C(=O)O Z443356938 [1,0,0,0,0,1|2,0,0]=4 98 B12R1.258 O=C(O)[C@H]1CCC[C@H](C1)C(=O)O Z1255446499 [1,0,0,0,0,1|2,0,0]=4 99 B12R1.392 CC(=O)N1CCCC1CC(=O)O Z808565612 [1,0,0,0,0,1|0,0,0]=2 100 B12R1.392 CC(C)N1CCCC1CC(=O)O Z1480642730 [1,0,0,0,0,1|1,0,1]=4 101 B12R1.392 O=C(O)CN1CCCC1C(=O)O Z2694339170 [1,0,0,0,0,1|1,0,0]=3 102 B14R1.4349 O=C(O)CCN1C[C@@H](C[C@@H]1C(=O)O)O Z3345465880 [0,0,0,0,0,2|1,0,0]=3