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C=CCCCCCCCCCCCCCCCCC MCULE-9065008280 [1,0,0,0,0,0|2,0,1]=4 14 B18R0.221 CCCCCCCC/C=C\CCCCCCCCO MCULE-1321155051 [1,0,0,0,0,0|1,0,2]=4 15 B18R0.221 CCCCCCCCC=CCCCCCCCCO MCULE-7776107404 [1,0,0,0,0,0|1,0,2]=4 16 B18R0.221 CCCCCCCCCCCC=CCCCCCO MCULE-1709012868 [1,0,0,0,0,0|1,0,2]=4 17 B18R0.221 CCCCCCCCCCCCCCCC#CCO MCULE-9312932131 [1,0,0,0,0,0|1,0,2]=4 18 B18R0.221 CCCCCCCCCCCCCCCCCC#N MCULE-4866596225 [1,0,0,0,0,0|2,0,1]=4 19 B18R0.221 CCCCCCCCCCCCCCCCCC=O MCULE-6723633168 [1,0,0,0,0,0|1,0,2]=4 20 B18R0.221 CCCCCCCCCCCCCCCCCCBr MCULE-1698743735 [1,0,0,0,0,0|2,0,0]=3 21 B18R0.221 CCCCCCCCCCCCCCCCCCC MCULE-7331201096 [1,0,0,0,0,0|2,0,0]=3 22 B18R0.221 CCCCCCCCCCCCCCCCCCCl MCULE-7660459113 [1,0,0,0,0,0|2,0,0]=3 23 B18R0.221 CCCCCCCCCCCCCCCCCCI MCULE-7219587354 [1,0,0,0,0,0|2,0,0]=3 24 B18R0.221 CCCCCCCCCCCCCCCCCCN MCULE-1071635443 [1,0,0,0,0,0|2,0,0]=3 25 B18R0.221 CCCCCCCCCCCCCCCCCCN MCULE-4763148758 [1,0,0,0,0,0|2,0,0]=3 26 B18R0.221 CCCCCCCCCCCCCCCCCCN MCULE-6780490435 [1,0,0,0,0,0|2,0,0]=3 27 B18R0.221 CCCCCCCCCCCCCCCCCCO MCULE-4390437415 [1,0,0,0,0,0|1,0,0]=2 28 B18R0.221 CCCCCCCCCCCCCCCCCCS MCULE-1398131164 [1,0,0,0,0,0|1,1,0]=3 29 B18R0.221 CCCCCCCCCCCCCCCCSCC MCULE-6430570072 [1,0,0,0,0,0|3,0,0]=4 30 B18R0.221 CCCCCCCCCCCCCCNCCCO MCULE-5168079887 [1,0,0,0,0,0|1,0,0]=2 31 B18R0.221 CCCCCCCCCCCCCC[NH2+]CCCC MCULE-2480939287 [1,0,0,0,0,0|2,0,0]=3 32 B18R0.221 CCCCCCCCCCCCCC[NH2+]CCCC MCULE-5858293059 [1,0,0,0,0,0|2,0,0]=3 33 B18R0.221 CCCCCCCCCCCCOCCOCCO MCULE-7043512916 [1,0,0,0,0,0|3,0,0]=4 34 B18R0.221 CCCCCCCCCCCCSCCOCCO MCULE-5914963385 [1,0,0,0,0,0|3,0,0]=4 35 B18R0.221 CCCCCCCCCNCCCCCCCCC MCULE-2182455098 [1,0,0,0,0,0|3,0,0]=4 36 B18R0.221 CCCCCCCCCNCCCCCCCCC MCULE-2737303457 [1,0,0,0,0,0|3,0,0]=4 37 B18R0.221 CCCCCCCCCSCCCCCCCCC MCULE-4540816041 [1,0,0,0,0,0|3,0,0]=4 38 B18R0.221 OCCCCCCCCCCCCCCCCCO MCULE-8245676043 [1,0,0,0,0,0|2,0,0]=3 39 B20R0.112 C(=C/[C@@H](O)[C@@H](N)CO)\CCCCCCCCCCCCC MCULE-5265407589 [0,1,0,0,0,0|2,0,1]=4 40 B20R0.112 CCCCCCCCCCCCC/C=C/C(O)C(N)CO MCULE-2515026718 [0,1,0,0,0,0|2,0,1]=4 41 B20R0.112 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO MCULE-7184041607 [0,1,0,0,0,0|2,0,1]=4 42 B20R0.112 CCCCCCCCCCCCCC#CC(O)C(N)CO MCULE-9692474251 [0,1,0,0,0,0|2,0,1]=4 43 B20R0.112 CCCCCCCCCCCCCC=CC(O)C(N)CO MCULE-9621364971 [0,1,0,0,0,0|2,0,1]=4 44 B20R0.112 CCCCCCCCCCCCCC=CC(O)C(N)CO MCULE-9650357480 [0,1,0,0,0,0|2,0,1]=4 45 B20R0.112 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO MCULE-1553755500 [0,1,0,0,0,0|2,0,1]=4 46 B20R0.112 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO MCULE-6548490238 [0,1,0,0,0,0|2,0,1]=4 47 B20R0.112 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO MCULE-8068110092 [0,1,0,0,0,0|2,0,1]=4 48 B20R0.112 CCCCCCCCCCCCCC=C[C@H](O)[C@@H](N)CO MCULE-2018410876 [0,1,0,0,0,0|2,0,1]=4 49 B20R0.112 CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO MCULE-2556123115 [0,1,0,0,0,0|2,0,1]=4 50 B20R0.112 CCCCCCCCCCCCCCCC(=O)C(N)CO MCULE-3845641330 [0,1,0,0,0,0|2,0,1]=4 51 B20R0.112 CCCCCCCCCCCCCCCC(=O)C(N)CO MCULE-8054726480 [0,1,0,0,0,0|2,0,1]=4 52 B20R0.112 CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO MCULE-6138495940 [0,1,0,0,0,0|2,0,1]=4 53 B20R0.112 CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO MCULE-8795610832 [0,1,0,0,0,0|2,0,1]=4 54 B20R0.112 CCCCCCCCCCCCCCCC(O)C(N)CO MCULE-3630541438 [0,1,0,0,0,0|2,0,0]=3 55 B20R0.112 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO MCULE-3625278871 [0,1,0,0,0,0|2,0,0]=3 56 B20R0.112 CCCCCCCCCCCCCCC[C@@H](O)[C@H](N)CO MCULE-3195674644 [0,1,0,0,0,0|2,0,0]=3 57 B20R0.112 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO MCULE-1565370355 [0,1,0,0,0,0|2,0,0]=3 58 B20R0.112 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO MCULE-6712943117 [0,1,0,0,0,0|2,0,0]=3 59 B20R0.112 CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO MCULE-5576363565 [0,1,0,0,0,0|2,0,0]=3 60 B20R0.112 [C@H](N)(CO)[C@H](O)CCCCCCCCCCCCCCC MCULE-2216168794 [0,1,0,0,0,0|2,0,0]=3 61 B20R0.3037 CCCCCCCCCCCCCCCCC(Br)C(=O)O MCULE-2391452296 [0,1,0,0,0,0|2,0,1]=4 62 B20R0.3037 CCCCCCCCCCCCCCCCC(C)C(=O)O MCULE-9187669622 [0,1,0,0,0,0|2,0,1]=4 63 B20R0.3037 CCCCCCCCCCCCCCCCC(Cl)C(=O)O MCULE-5489236535 [0,1,0,0,0,0|2,0,1]=4 64 B20R0.3037 CCCCCCCCCCCCCCCCC(O)C(=O)O MCULE-2412559497 [0,1,0,0,0,0|1,0,1]=3 65 B20R0.22320 CCCCCCCCCCCCCC(=O)OCC(O)CO MCULE-3694237093 [0,1,0,0,0,0|0,0,1]=2 66 B17R0.43 C=C(C)CCCCCCCCCCCCCCC MCULE-5834819134 [2,0,0,0,0,0|1,0,1]=4 67 B17R0.43 CC(C)CCCCCCCCCCCCCCO MCULE-8255040422 [2,0,0,0,0,0|2,0,0]=4 68 B17R0.43 CCCCCCCCCCCCCCCC(=O)C MCULE-2820432182 [2,0,0,0,0,0|0,0,2]=4 69 B17R0.43 CCCCCCCCCCCCCCCC(=O)O MCULE-1361949901 [2,0,0,0,0,0|0,0,2]=4 70 B17R0.43 CCCCCCCCCCCCCCCC(C)O MCULE-4314680622 [2,0,0,0,0,0|0,0,0]=2 71 B17R0.43 CCCCCCCCCCCCCCCN(C)C MCULE-9254230166 [2,0,0,0,0,0|2,0,0]=4 72 B17R0.43 CCCCCCCCCCCCCCOC(=O)C MCULE-9791397433 [2,0,0,0,0,0|0,0,2]=4 73 B17R0.117 BrCCCCCCCCCCCCCCCCBr MCULE-1772004339 [2,0,0,0,0,0|2,0,0]=4 74 B17R0.117 C#CCCCCCCCCCCCCCCCC MCULE-5076637744 [2,0,0,0,0,0|1,0,1]=4 75 B17R0.117 C=CCCCCCCCCCCCCCCCC MCULE-2516709852 [2,0,0,0,0,0|1,0,1]=4 76 B17R0.117 CCCCCCCCCCCCCCCCC#N MCULE-6977232864 [2,0,0,0,0,0|1,0,1]=4 77 B17R0.117 CCCCCCCCCCCCCCCCC=O MCULE-7209784895 [2,0,0,0,0,0|0,0,2]=4 78 B17R0.117 CCCCCCCCCCCCCCCCCBr MCULE-6281216518 [2,0,0,0,0,0|1,0,0]=3 79 B17R0.117 CCCCCCCCCCCCCCCCCC MCULE-2392852814 [2,0,0,0,0,0|1,0,0]=3 80 B17R0.117 CCCCCCCCCCCCCCCCCN MCULE-2249148626 [2,0,0,0,0,0|1,0,0]=3 81 B17R0.117 CCCCCCCCCCCCCCCCCO MCULE-5595057947 [2,0,0,0,0,0|0,0,0]=2 82 B17R0.117 CCCCCCCCCCCCCCCCNC MCULE-1285251874 [2,0,0,0,0,0|2,0,0]=4 83 B17R0.117 CCCCCCCCCCCCCCNCCO MCULE-9295121461 [2,0,0,0,0,0|1,0,0]=3 84 B17R0.117 CCCCCCCCCCCCCCOCCO MCULE-7801199331 [2,0,0,0,0,0|0,0,0]=2 85 B17R0.117 CCCCCCCCCCCCCOCCCO MCULE-3687360805 [2,0,0,0,0,0|0,0,0]=2 86 B17R0.117 CCCCCCCCCCCCCOCCCO MCULE-8888652835 [2,0,0,0,0,0|0,0,0]=2 87 B17R0.117 CCCCCCCCNCCOCCOCCO MCULE-7094593839 [2,0,0,0,0,0|2,0,0]=4 88 B17R0.117 CCCCCCCCOCCOCCOCCO MCULE-3965553168 [2,0,0,0,0,0|2,0,0]=4 89 B17R0.117 CCCCCCCCSCCOCCOCCO MCULE-4040036093 [2,0,0,0,0,0|2,0,0]=4 90 B17R0.117 NCCCCCCCCCCCCCCCCN MCULE-4384458307 [2,0,0,0,0,0|2,0,0]=4 91 B17R0.117 OCCCCCCCCCCCCCCCCBr MCULE-1022662758 [2,0,0,0,0,0|1,0,0]=3 92 B17R0.117 OCCCCCCCCCCCCCCCCO MCULE-4723598157 [2,0,0,0,0,0|1,0,0]=3 93 B17R0.117 OCCCCCCCCCCCCCCCCS MCULE-2183879155 [2,0,0,0,0,0|1,0,0]=3 94 B17R0.117 SCCCCCCCCCCCCCCCCS MCULE-1100070319 [2,0,0,0,0,0|1,1,0]=4 95 B17R0.195 CCCCCCCCCCCCCCC(Br)CBr MCULE-8539019349 [2,0,0,0,0,0|2,0,0]=4 96 B17R0.195 CCCCCCCCCCCCCCC(C)CBr MCULE-4513816631 [2,0,0,0,0,0|2,0,0]=4 97 B17R0.195 CCCCCCCCCCCCCCC(Cl)CCl MCULE-1931696042 [2,0,0,0,0,0|2,0,0]=4 98 B17R0.195 CCCCCCCCCCCCCCC(N)CO MCULE-1144393791 [2,0,0,0,0,0|1,0,0]=3 99 B17R0.195 CCCCCCCCCCCCCCC(N)CO MCULE-5825082970 [2,0,0,0,0,0|1,0,0]=3 100 B17R0.195 CCCCCCCCCCCCCCC(O)CN MCULE-9897370432 [2,0,0,0,0,0|1,0,0]=3 101 B17R0.195 CCCCCCCCCCCCCCC(O)CO MCULE-2636575508 [2,0,0,0,0,0|0,0,0]=2 102 B17R0.195 CCCCCCCCCCCCCC[C@@H](O)CO MCULE-3808241334 [2,0,0,0,0,0|0,0,0]=2 103 B17R0.195 CCCCCCCCCCCCCC[C@H](O)CO MCULE-8633813799 [2,0,0,0,0,0|0,0,0]=2 104 B17R0.195 CCCCCCCCCCCCOCC(O)CO 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[1,1,0,0,0,0|1,0,1]=4 117 B19R0.157 CCCCCCCCCCCCCC(=O)OCC(O)O MCULE-1615228165 [1,1,0,0,0,0|0,0,1]=3 118 B19R0.3102 CCCCCCCCCCCCCCCCP(=O)(O)O MCULE-8035733316 [1,1,0,0,0,0|2,0,0]=4 119 B19R0.36 BrCCCCCCCCCCCCCCCCCCBr MCULE-4464658477 [1,1,0,0,0,0|2,0,0]=4 120 B19R0.36 C=CCCCCCCCCCCCCCCCCCC MCULE-8547456617 [1,1,0,0,0,0|2,0,0]=4 121 B19R0.36 CCCCCCCCCCCCCCCCCCC#N MCULE-8414709470 [1,1,0,0,0,0|2,0,0]=4 122 B19R0.36 CCCCCCCCCCCCCCCCCCCC MCULE-4659194332 [1,1,0,0,0,0|2,0,0]=4 123 B19R0.36 CCCCCCCCCCCCCCCCCCCN MCULE-2134609571 [1,1,0,0,0,0|2,0,0]=4 124 B19R0.36 CCCCCCCCCCCCCCCCCCCO MCULE-6992104307 [1,1,0,0,0,0|1,0,0]=3 125 B19R0.36 CCCCCCCCCCCCCCCCCCNC MCULE-7372383680 [1,1,0,0,0,0|2,0,0]=4 126 B19R0.36 CCCCCCCCCCCCCCCCCCNC MCULE-9697487367 [1,1,0,0,0,0|2,0,0]=4 127 B19R0.36 CCCCCCCCCCCCCCCCNCCO MCULE-2098020562 [1,1,0,0,0,0|1,0,0]=3 128 B19R0.36 CCCCCCCCCCCCCCCCNCCO MCULE-9219383518 [1,1,0,0,0,0|1,0,0]=3 129 B19R0.36 CCCCCCCCCCCCCCCCOCCO MCULE-8116144329 [1,1,0,0,0,0|1,0,0]=3 130 B19R0.36 CCCCCCCCCCCCCCNCCCCC MCULE-7245951059 [1,1,0,0,0,0|2,0,0]=4 131 B19R0.36 CCCCCCCCCCCCCC[NH2+]CCOCC MCULE-1808105141 [1,1,0,0,0,0|2,0,0]=4 132 B19R0.36 CCCCCCCCCCCCCC[NH2+]CCOCC MCULE-9270101302 [1,1,0,0,0,0|2,0,0]=4 133 B19R0.36 NCCCCCCCCCCCCCCCCCCN MCULE-8057998756 [1,1,0,0,0,0|2,0,0]=4 134 B19R0.36 OCCCCCCCCCCCCCCCCCCO MCULE-6691412387 [1,1,0,0,0,0|1,0,0]=3 135 B19R0.36 [NH2+](CCO)CCCCCCCCCCCCCCCC MCULE-3078531807 [1,1,0,0,0,0|1,0,0]=3 136 B19R0.18065 CCCCCCC(O)CCCCCCCCCCCO MCULE-1479121850 [1,1,0,0,0,0|1,0,0]=3 137 B19R0.23229 CCCCCCCCCCC(O)CCCCCCCC MCULE-8412489803 [1,1,0,0,0,0|2,0,0]=4 138 B19R0.25648 CCCCCCCCCCCCCC(=O)OCCCC MCULE-1915432159 [1,1,0,0,0,0|1,0,1]=4 139 B19R0.26208 CCCCCCCCCC(N)CCCCCCCCC MCULE-2479497995 [1,1,0,0,0,0|2,0,0]=4 140 B19R0.26208 CCCCCCCCCC(O)CCCCCCCCC MCULE-6565530891 [1,1,0,0,0,0|2,0,0]=4 141 B19R0.26303 CCCCCCCCCCCCCCC(=O)NCCO MCULE-8182564625 [1,1,0,0,0,0|2,0,0]=4 142 B21R0.2973 CCCCCCCCCCCCCCCCC(O)C(=O)OC MCULE-2273695745 [0,2,0,0,0,0|1,0,1]=4 143 B21R0.32107 CCCCCCCCCCCCCCC(O)C(O)C(N)CO MCULE-8508662233 [0,2,0,0,0,0|2,0,0]=4 144 B21R0.32107 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO MCULE-3218128192 [0,2,0,0,0,0|2,0,0]=4 145 B21R0.32107 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO MCULE-4818461346 [0,2,0,0,0,0|2,0,0]=4 146 B21R0.32107 [C@H](N)(CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC MCULE-9200103331 [0,2,0,0,0,0|2,0,0]=4 147 B21R0.32104 CCCCCCCCCCCCCCC(=O)OCC(O)CO MCULE-1210948613 [0,2,0,0,0,0|0,0,0]=2 148 B21R0.36393 CCC=CCCCCCCCCCCC[C@@H](O)C[C@@H](O)CO MCULE-2552099372 [0,2,0,0,0,0|1,0,1]=4 149 B21R0.36393 CCCCCCCCCCCCCCCC(O)CC(O)CO MCULE-5049191504 [0,2,0,0,0,0|1,0,0]=3 150 B21R0.36766 CCCCCCCCCCCCCCCCCCC(O)CO MCULE-6225581932 [0,2,0,0,0,0|1,0,0]=3 151 B21R0.36766 CCCCCCCCCCCCCCCCOCC(O)CO MCULE-1239816551 [0,2,0,0,0,0|0,0,0]=2 152 B21R0.36766 CCCCCCCCCCCCCCCCOC[C@@H](O)CO MCULE-2829068762 [0,2,0,0,0,0|0,0,0]=2 153 B21R0.36766 CCCCCCCCCCCCCCCCOC[C@@H](O)CO MCULE-4698540329 [0,2,0,0,0,0|0,0,0]=2 154 B21R0.37122 CCCCCCCCCCCCCCCCOC(CO)CO MCULE-1217567578 [0,2,0,0,0,0|1,0,0]=3 155 B21R0.9296 CCCCCCCCCCCCCCCCC(CC)C(=O)O MCULE-6534484335 [0,2,0,0,0,0|2,0,0]=4 156 B21R0.24869 CC(C)CCCCCCCCCCCC(=O)OCC(O)CO MCULE-5300589809 [0,2,0,0,0,0|0,0,1]=3 157 B19R1.7 CCCCCCCCCCCCC1CCC(CC1)O MCULE-9074074506 [1,0,0,1,0,0|1,0,0]=3 158 B19R1.46520 CCCCCCCCCCCCCCCCC1CO1 MCULE-1843981676 [1,0,0,1,0,0|1,0,0]=3 159 B19R1.46520 CCCCCCCCCCCCCCOCC1CO1 MCULE-7098726453 [1,0,0,1,0,0|0,0,0]=2 160 B19R1.275 CCCCCCCCCCCCCC1CCCCC1 MCULE-3381978862 [1,0,0,1,0,0|2,0,0]=4 161 B19R1.3745 CCCCCCCCCCCCCCN1CCCC1 MCULE-8909513479 [1,0,0,1,0,0|2,0,0]=4 162 B19R1.3745 [NH+]1(CCCC1)CCCCCCCCCCCCCC MCULE-8048138952 [1,0,0,1,0,0|2,0,0]=4 163 B21R1.632789 CCCCCCCCCCCCCCCCCC1(CC1)O MCULE-8650244396 [0,1,0,1,0,0|2,0,0]=4