0 B9R0.53 CC(=O)CC(=O)CC(C)C D91362 [0,0,0,0,0,0|1,0,3]=4 1 B9R0.53 CC(=O)C[C@@H](C)CC(C)C D95694 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52004 [0,0,0,0,0,0|3,0,1]=4 3 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52005 [0,0,0,0,0,0|3,0,1]=4 4 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52006 [0,0,0,0,0,0|3,0,1]=4 5 B9R0.53 CC(C)NC(=O)NC(C)C D93441 [0,0,0,0,0,0|2,0,2]=4 6 B9R0.53 CC(C)NC(=S)NC(C)C AC1270 [0,0,0,0,0,0|2,1,1]=4 7 B9R0.53 CC(C)OP(O)OC(C)C D70881 [0,0,0,0,0,0|3,0,0]=3 8 B9R0.53 CC(C)OS(=O)OC(C)C D90142 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.28 CC(=O)CCCC(C)C D81757 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.28 CC(C)CNCC(C)C D89689 [1,0,0,0,0,0|1,0,0]=2 11 B8R0.28 CC(C)N=C=NC(C)C P17139 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.28 CC(O)COCC(C)O D78446 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.28 CN(C)CCCN(C)C F20303 [1,0,0,0,0,0|2,0,0]=3 14 B10R0.70 CC(C)CN(C=O)CC(C)C D82484 [0,1,0,0,0,0|1,0,1]=3 15 B10R1.54 CC(C)CC1OCC(C)O1 D91211 [0,0,0,1,0,0|1,0,0]=2 16 B10R1.329 CC1=C[C@@H](O)CC(C)(C)C1 D94704 [0,0,0,1,0,0|0,0,2]=3 17 B10R1.329 CC1CC(O)CC(C)(C)C1 D92347 [0,0,0,1,0,0|0,0,0]=1 18 B10R1.329 C[C@@H]1CC(=O)CC(C)(C)C1 AT10301 [0,0,0,1,0,0|0,0,2]=3 19 B10R1.329 C[C@@H]1C[C@H](O)CC(C)(C)C1 D92410 [0,0,0,1,0,0|0,0,0]=1 20 B10R1.329 C[C@H]1C[C@H](O)CC(C)(C)C1 D92421 [0,0,0,1,0,0|0,0,0]=1 21 B8R0.23 CC(C)C[C@H](O)C(=O)O D87748 [0,0,0,0,1,0|2,0,1]=4 22 B8R0.23 CC(C)C[C@H](O)C(=O)O F14883 [0,0,0,0,1,0|2,0,1]=4 23 B8R0.23 CC(C)C[C@H](O)C(=O)O S10037 [0,0,0,0,1,0|2,0,1]=4 24 B8R0.23 C[C@@H](CN(C)C)N(C)C D92423 [0,0,0,0,1,0|3,0,0]=4 25 B7R0.2 CC(C)C[C@H](N)CO 34445 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.2 CC(C)C[C@H](N)CO 39403 [2,0,0,0,0,0|2,0,0]=4 27 B7R0.2 CC(C)C[C@H](N)CO A10467 [2,0,0,0,0,0|2,0,0]=4 28 B7R0.2 CCC(=O)CC(C)C D90471 [2,0,0,0,0,0|0,0,2]=4 29 B7R0.2 CCC(C)CC(C)N 40016 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.2 CCC(C)CC(C)N D88161 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.2 CN(C)C[C@H](O)CO O10883 [2,0,0,0,0,0|2,0,0]=4 32 B7R0.4 CC(C)CCCCO D94723 [2,0,0,0,0,0|1,0,0]=3 33 B7R0.4 CC(C)NCCCO H11834 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.4 CCCCC[C@H](C)N D90921 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.4 CCCCC[C@H](C)O D83253 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.4 CCCCOC(C)C D93400 [2,0,0,0,0,0|1,0,0]=3 37 B7R0.4 CN(C)CCCCN 76925 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.4 CNCCCN(C)C D94649 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.7 CCCC(N)CCC 28065 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.7 CCCC(O)CCC H10221 [2,0,0,0,0,0|0,0,0]=2 41 B7R0.7 CCCN(C)CCC D95729 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.7 CCC[C@H](C)CCO T71716 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.7 CCC[C@H](S)CCO D84193 [2,0,0,0,0,0|1,1,0]=4 44 B7R0.7 COCC(O)COC 20633 [2,0,0,0,0,0|2,0,0]=4 45 B9R0.23 COC(=O)[C@@H](O)CC(C)C D80572 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.79 CC(C)C(=O)[C@@H](O)C(C)C 73834 [0,1,0,0,1,0|0,0,1]=3 47 B11R0.359 C[N+](C)(C)CC(O)C[N+](C)(C)C D84005 [0,2,0,0,0,0|2,0,0]=4 48 B11R0.32 CC(=O)[C@@H](CC(C)C)CN(C)C F20654 [0,2,0,0,0,0|1,0,1]=4 49 B9R1.13 CC(C)C[C@H]1CCCN1 AR1079 [1,0,0,1,0,0|1,0,0]=3 50 B9R1.13 CN(C)C[C@H]1CCCN1 P12171 [1,0,0,1,0,0|2,0,0]=4 51 B9R1.34 CC1CC(=O)CC(C)C1 D89827 [1,0,0,1,0,0|0,0,2]=4 52 B9R1.34 CC1CC(C)CC(O)C1 D89705 [1,0,0,1,0,0|0,0,0]=2 53 B9R1.66 CC1(C)CCCC(=O)C1 F14897 [1,0,0,1,0,0|0,0,2]=4 54 B9R1.66 CC1(C)C[C@@H](N)CCO1 26980 [1,0,0,1,0,0|2,0,0]=4 55 B9R1.35 CC(C)N1CC[C@H](N)C1 23935 [1,0,0,1,0,0|2,0,0]=4 56 B9R1.35 CC(C)N1CC[C@H](N)C1 P15246 [1,0,0,1,0,0|2,0,0]=4 57 B9R1.35 CC(C)N1CC[C@H](N)C1 P15829 [1,0,0,1,0,0|2,0,0]=4 58 B9R1.49 CN1CCC[C@H](O)CC1 63485 [1,0,0,1,0,0|2,0,0]=4 59 B9R1.85 CC(C)COC[C@H]1CO1 D96039 [1,0,0,1,0,0|2,0,0]=4 60 B9R1.69 CC1CCC(C)C(O)C1 D89706 [0,0,0,1,1,0|0,0,0]=2 61 B11R1.166 CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O D91752 [0,1,0,1,0,0|0,0,0]=2 62 B11R1.166 CC(C)[C@H]1CC[C@H](C)C[C@@H]1O 76519 [0,1,0,1,0,0|0,0,0]=2 63 B11R1.166 CC(C)[C@H]1CC[C@H](C)C[C@@H]1O D70313 [0,1,0,1,0,0|0,0,0]=2 64 B11R1.166 CC1CCC(C(C)C)C(=O)C1 E70428 [0,1,0,1,0,0|0,0,2]=4 65 B11R1.166 CC1CCC(C(C)C)C(O)C1 95722 [0,1,0,1,0,0|0,0,0]=2 66 B11R1.1362 CC1(C)CC(=O)CC(C)(C)C1 RB3201 [0,1,0,1,0,0|0,0,2]=4 67 B11R1.1362 CC1(C)CC(=O)CC(C)(C)N1 29800 [0,1,0,1,0,0|0,0,2]=4 68 B11R1.1362 CC1(C)CC(=O)CC(C)(C)N1 D95903 [0,1,0,1,0,0|0,0,2]=4 69 B11R1.1362 CC1(C)CC(=O)CC(C)(C)N1 P19976 [0,1,0,1,0,0|0,0,2]=4 70 B11R1.1362 CC1(C)CC(=O)CC(C)(C)O1 37825 [0,1,0,1,0,0|0,0,2]=4 71 B11R1.1362 CC1(C)CC(N)CC(C)(C)N1 54158 [0,1,0,1,0,0|1,0,0]=3 72 B11R1.1362 CC1(C)CC(O)CC(C)(C)N1 A10295 [0,1,0,1,0,0|0,0,0]=2 73 B11R1.80 CC1=NC(CC(C)C)SC1C D70167 [0,1,0,1,0,0|2,0,0]=4 74 B11R1.157 CC(C)=CC1CC(C)CCO1 D91592 [0,1,0,1,0,0|0,0,2]=4 75 B7R0.5 CC(C)[C@@H](N)CCO 29776 [1,0,0,0,1,0|2,0,0]=4 76 B7R0.5 CCCC(=O)C(C)C D91358 [1,0,0,0,1,0|0,0,2]=4 77 B7R0.6 CC(C)CC[C@H](C)O D91520 [1,0,0,0,1,0|1,0,0]=3 78 B7R0.6 CC(C)SSC(C)C D78351 [1,0,0,0,1,0|2,0,0]=4 79 B7R0.6 CC(O)CCC(C)O F17534 [1,0,0,0,1,0|2,0,0]=4 80 B7R0.6 CN(C)CCN(C)C 20493 [1,0,0,0,1,0|2,0,0]=4 81 B7R0.6 CN(C)CCN(C)C D82266 [1,0,0,0,1,0|2,0,0]=4 82 B7R0.6 CN(C)CCN(C)C D90079 [1,0,0,0,1,0|2,0,0]=4 83 B7R0.6 CN(C)CCN(C)C D97674 [1,0,0,0,1,0|2,0,0]=4 84 B7R0.6 CN(C)CCN(C)C F10015 [1,0,0,0,1,0|2,0,0]=4 85 B7R0.6 C[C@H](O)CC[C@H](C)O T71918 [1,0,0,0,1,0|2,0,0]=4 86 B7R0.16 CC(C)C(N)C(C)C F19859 [0,0,0,0,2,0|1,0,0]=3 87 B7R0.16 CC(C)C(N)C(C)C O10602 [0,0,0,0,2,0|1,0,0]=3 88 B7R0.16 CC(C)P(Cl)C(C)C D89452 [0,0,0,0,2,0|2,0,0]=4 89 B7R0.16 CC(C)[SiH](Cl)C(C)C D81875 [0,0,0,0,2,0|1,1,0]=4 90 B9R0.55 CC(C)NCCNC(C)C F16687 [1,0,0,0,0,1|1,0,0]=3 91 B9R0.55 CN(C)CCCCN(C)C D94769 [1,0,0,0,0,1|2,0,0]=4 92 B11R0.6 CC(C)CCOC(=O)CC(C)C D97798 [0,0,0,0,0,2|0,0,2]=4