0 B8R0.23 CC(C)NC(=O)C(=O)O 4030323 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.23 CC(C)OC(C)C(=O)O 4020867 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.23 CC(CN(C)C)C(=O)O 4028170 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.2 CC(CO)CN(C)C 4027873 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.2 CCC(N)CN(C)C 4026183 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.2 CN(C)C\C(N)=N\O 4033703 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.2 CNC(C)CC(C)C 4027376 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.2 CNC(C)CC(C)C 4089905 [1,0,0,0,0,0|3,0,0]=4 8 B7R0.5 CCNC(C)C(N)=O 4030069 [1,0,0,0,0,0|3,0,0]=4 9 B7R0.5 CCNC(C)C(N)=O 4089759 [1,0,0,0,0,0|3,0,0]=4 10 B7R0.5 CCOC(C)C(=O)O 4020873 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.5 CCSC(C)C(=O)O 4028492 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.5 CNCC(C)C(=O)O 4043069 [1,0,0,0,0,0|2,0,0]=3 13 B7R0.6 CC(=O)CCN(C)C 4090669 [1,0,0,0,0,0|2,0,0]=3 14 B7R0.6 CC(=O)CCN(C)C 5108147 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.6 CC(C)CCC(=N)N 4012910 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.6 CC(C)CCC(=N)N 4091144 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.6 CC(C)NCC(=O)O 4028411 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.6 CC(C)OCC(=O)O 4020858 [1,0,0,0,0,0|1,0,0]=2 19 B7R0.6 CC(C)SCC(=O)O 4028613 [1,0,0,0,0,0|1,0,0]=2 20 B7R0.6 CN(C)CCC(=N)N 4033502 [1,0,0,0,0,0|3,0,0]=4 21 B9R0.23 CC(C)OC(C)C(=O)NN 4024076 [0,1,0,0,0,0|3,0,0]=4 22 B9R0.42 CCC(C)NC(=O)C(=O)O 4027251 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.42 CCN(C)CC(C)C(=O)O 4027257 [0,1,0,0,0,0|2,0,0]=3 24 B9R0.42 CCN(C)CC(C)C(=O)O 4088844 [0,1,0,0,0,0|2,0,0]=3 25 B9R0.57 CC(C)(C)NC(=O)C(=O)O 4027307 [0,1,0,0,0,0|2,0,1]=4 26 B9R1.35 CC1=NOC(C(=O)O)C1 4401685 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.35 CN1CCC(C(=O)O)C1 4003798 [0,0,0,1,0,0|2,0,0]=3 28 B9R1.35 CN1CCC(C(=O)O)C1 4087795 [0,0,0,1,0,0|2,0,0]=3 29 B9R1.36 CC1CC(C)(C)NC1=O 4044997 [0,0,0,1,0,0|2,0,0]=3 30 B9R1.69 CC1CNC(=O)N(C)C1 4041052 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.69 CN1CC[C@@H](O)[C@H](N)C1 4034773 [0,0,0,1,0,0|2,0,1]=4 32 B7R0.16 CC(C(=O)O)N(C)C 4028231 [0,0,0,0,1,0|2,0,0]=3 33 B7R0.16 CC(C)C(N)C(C)C 4035462 [0,0,0,0,1,0|2,0,1]=4 34 B9R0.7 CC(C)CNC(=O)C(=O)O 4030063 [0,0,0,0,0,1|1,0,1]=3 35 B6R0.1 CCCC(N)CC 4028240 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.1 CCCC(N)CC 4088911 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.1 CCC\C(N)=N\O 4030621 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.1 CCC\C(N)=N\O 4089955 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.1 COCC(N)CO 4030437 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.2 CC(C)CC(=N)N 4012906 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.4 C=CCNC(C)C 4026873 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.4 C=CCNC(C)C 4090944 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.4 CCCCC(=N)N 4012905 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 CNCCC(=O)O 4036102 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.4 CNCCC(N)=O 4029061 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.4 COCCC(C)=O 4022132 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.4 NC(=O)CCCCl 4028442 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.3 COC(C)C(=O)O 4020866 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.3 CSC(C)C(=O)O 4034068 [2,0,0,0,0,0|2,0,0]=4 50 B8R0.2 CC(C)C(O)\C(N)=N/O 4045615 [1,1,0,0,0,0|1,0,1]=4 51 B8R0.3 CCCC(N)C(=O)NC 4042706 [1,1,0,0,0,0|1,0,0]=3 52 B8R0.3 CCC[C@@H](N)C(=O)OC 4107426 [1,1,0,0,0,0|0,0,0]=2 53 B8R0.3 COC(=O)[C@@H](N)CSC 4029499 [1,1,0,0,0,0|1,0,0]=3 54 B8R0.8 CCCNC(=O)C(=O)O 4027289 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.8 CCCOC(C)C(=O)O 4020872 [1,1,0,0,0,0|1,0,0]=3 56 B8R0.12 CC(C)(CCN)C(=O)O 4030205 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.12 CCOC(C)(C)C(=O)O 4021501 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.12 COCC(C)(C)C(=O)O 4030901 [1,1,0,0,0,0|2,0,0]=4 59 B8R0.15 CCCC(NC)C(=O)O 4044041 [1,1,0,0,0,0|0,0,0]=2 60 B8R0.9 CC(C)CNC(=O)CCl 4025710 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.9 CCN(C)CCC(=O)O 4027808 [1,1,0,0,0,0|1,0,0]=3 62 B8R0.9 CCN(C)CCC(=O)O 4089689 [1,1,0,0,0,0|1,0,0]=3 63 B8R0.9 CCS(=O)CCC(=O)O 4027513 [1,1,0,0,0,0|2,0,0]=4 64 B8R0.9 CN(C)CC\C(N)=N\O 4033766 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.29 CC(C)(C)CCC(=O)O 4027662 [1,1,0,0,0,0|0,0,0]=2 66 B8R0.29 CC(C)(N)CCC(=O)O 4020441 [1,1,0,0,0,0|0,0,0]=2 67 B8R0.29 CC(C)(O)C#CC(=O)O 5858379 [1,1,0,0,0,0|0,0,2]=4 68 B8R0.29 CS(=O)(=O)CCC(=O)O 4043244 [1,1,0,0,0,0|2,0,0]=4 69 B8R0.18 CCC(C(=O)O)N(C)C 4028086 [0,1,0,0,1,0|2,0,0]=4 70 B10R0.93 CC(CN(C)C(C)C)C(=O)O 4027090 [0,1,0,0,0,1|1,0,0]=3 71 B10R0.93 CC(CN(C)C(C)C)C(=O)O 4090360 [0,1,0,0,0,1|1,0,0]=3 72 B8R1.18 CN1C[C@@H](N)[C@H](O)C1 4056916 [1,0,0,1,0,0|1,0,1]=4 73 B8R1.40 N\C(CC1CC1)=N/O 4044756 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.42 CC(C)CC1(N)CC1 4021537 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.5 NC1CCCNC1=O 4002400 [1,0,0,1,0,0|1,0,0]=3 76 B8R1.7 CC(=O)C1CCCC1 4031395 [1,0,0,1,0,0|2,0,0]=4 77 B8R1.7 CC(=O)C1CCCO1 4075977 [1,0,0,1,0,0|2,0,0]=4 78 B8R1.7 O=C(O)C1CCCS1 4045536 [1,0,0,1,0,0|1,0,0]=3 79 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 4079353 [1,0,0,1,0,0|2,0,0]=4 80 B8R1.78 CC1(C(=O)O)CNC1 4067484 [1,0,0,1,0,0|2,0,0]=4 81 B8R1.3 C[C@@H]1CNC(=O)CN1 4082079 [1,0,0,1,0,0|2,0,0]=4 82 B8R1.3 C[C@H]1CNC(=O)CN1 4084192 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.3 O=C1CCC(O)CC1 4029093 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.35 O=C(O)C#CC1CC1 5118948 [1,0,0,1,0,0|0,0,2]=4 85 B8R1.77 CC1(C)CC1C(=O)O 4031328 [1,0,0,1,0,0|0,0,0]=2 86 B10R1.13 CN1CCC(C(=O)O)CC1 4400177 [0,0,0,1,0,1|2,0,0]=4 87 B10R1.13 O=C1CNC(C(=O)O)CN1 4110533 [0,0,0,1,0,1|1,0,1]=4 88 B10R1.349 CC(C)N1CC(C(=O)O)C1 4020929 [0,0,0,1,0,1|1,0,0]=3 89 B10R1.470 CN1CCC(C)(C(=O)O)C1 4002991 [0,0,0,1,0,1|2,0,0]=4 90 B10R1.54 CC(C)CC1CNC(=O)C1 4026757 [0,0,0,1,0,1|2,0,0]=4 91 B10R1.54 CN1CCC(CC(=O)O)C1 4004912 [0,0,0,1,0,1|2,0,0]=4 92 B10R1.268 O=C(O)CS(=O)CC1CC1 4028139 [0,0,0,1,0,1|2,0,0]=4 93 B10R1.560 CC1(C)CC(N)C(C)(C)O1 4085394 [0,1,0,1,0,0|1,0,1]=4 94 B10R1.113 CN1CCNC(C(=O)O)C1 4142107 [0,1,0,1,0,0|1,0,0]=3 95 B10R1.113 CN1CCOC(C(=O)O)C1 4078099 [0,1,0,1,0,0|2,0,0]=4 96 B10R1.113 O=C(O)[C@@H]1CCC[C@@H](O)C1 4110383 [0,1,0,1,0,0|2,0,0]=4 97 B10R1.113 O=C(O)[C@@H]1CCC[C@H](O)C1 4110843 [0,1,0,1,0,0|2,0,0]=4 98 B10R1.31 CCN1CCC(C(=O)O)C1 4016132 [0,1,0,1,0,0|2,0,0]=4 99 B8R0.28 CC(C)NCCC(N)=O 4029400 [1,0,0,0,0,1|1,0,0]=3