0 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 N[C@@H](CB(O)O)C(=O)O AT22237 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24419 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24420 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24421 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19559 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19560 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 O=C(O)C[C@H](S)C(=O)O I11663 [0,0,0,0,0,0|0,1,0]=1 8 B8R0.23 O=C(O)[C@@H](O)C[N+](=O)[O-] 50048 [0,0,0,0,0,0|1,0,1]=2 9 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,0,0,0,0,0|1,0,1]=2 10 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [1,0,0,0,0,0|3,0,0]=4 11 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [1,0,0,0,0,0|1,0,1]=3 18 B7R0.6 C[C@H](N)CCC(=O)O D75535 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 O=C(O)CCB(O)O E72861 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.6 O=C(O)CCC(F)F P19183 [1,0,0,0,0,0|2,0,1]=4 21 B9R0.11 C[C@](N)(CC(N)=O)C(=O)O F15993 [0,1,0,0,0,0|2,0,0]=3 22 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23078 [0,1,0,0,0,0|3,0,0]=4 23 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23079 [0,1,0,0,0,0|3,0,0]=4 24 B9R0.42 COC(=O)C[C@H](C)C(=O)Cl AC8994 [0,1,0,0,0,0|2,0,0]=3 25 B9R0.79 N[C@H](C(=O)O)[C@@H](O)C(F)F 90910 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O P14828 [0,1,0,0,0,0|0,0,0]=1 27 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O C90323 [0,1,0,0,0,0|0,0,0]=1 28 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53422 [0,0,0,1,0,0|3,0,0]=4 29 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53666 [0,0,0,1,0,0|3,0,0]=4 30 B9R1.35 O=C(O)[C@@H]1CC(Br)=NO1 C14199 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.35 O=C(O)[C@H]1CC[C@H](O)C1 83546 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.35 O=C1N=C(C(=O)O)NO1 D73603 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 AT13973 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT21690 [0,0,0,1,0,0|2,1,0]=4 35 B9R1.69 O=C1C[C@@H](O)[C@@H](O)CN1 81441 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT24786 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.152 NC1(C(=O)O)CC(=O)C1 AT23624 [0,0,0,1,0,0|2,0,0]=3 38 B9R1.152 NC1CC(O)(C(=O)O)C1 AT22154 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.152 O=C(O)[C@]1(F)C[C@@H](O)C1 P18144 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.152 O=C(O)[C@]1(F)C[C@H](O)C1 P18145 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.152 O=C(O)[C@]1(O)C[C@H](O)C1 P18178 [0,0,0,1,0,0|1,0,1]=3 42 B9R1.169 CC1(C)C[C@@]1(O)C(=O)O AT22983 [0,0,0,1,0,0|2,0,1]=4 43 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,0,0,0,1,0|1,0,1]=3 44 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,0,0,0,1,0|2,0,1]=4 45 B9R0.53 C\C(=C/C(=O)O)CC(=O)O AT26596 [0,0,0,0,0,1|1,0,1]=3 46 B6R0.2 C=C(I)CC(=O)O E73427 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.3 C#C[C@@H](O)C(=O)O T72410 [2,0,0,0,0,0|0,0,2]=4 48 B6R0.3 NC[C@H](F)C(=O)O 94834 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.3 NC[C@H](F)C(=O)O 94835 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [2,0,0,0,0,0|2,0,0]=4 53 B8R0.5 NCC[C@H](O)CC(=O)O W16189 [1,1,0,0,0,0|1,0,1]=4 54 B8R0.8 NCCC[C@H](O)C(=O)O D76509 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.37 CC(O)(C(=O)O)C(=O)O AT23393 [0,1,0,0,1,0|0,0,0]=2 56 B10R0.43 C[C@](N)(CCC(=O)O)C(=O)O AT19340 [0,1,0,0,0,1|1,0,0]=3 57 B10R0.43 C[C@](N)(CCC(=O)O)C(=O)O AT19343 [0,1,0,0,0,1|1,0,0]=3 58 B10R0.92 N[C@@H](CCP(=O)(O)O)C(=O)O 28974 [0,1,0,0,0,1|2,0,0]=4 59 B10R0.44 COC(=O)C[C@@H](N)CC(=O)O AT22241 [0,1,0,0,0,1|1,0,0]=3 60 B10R0.141 COC(=O)C(C)(C)CC(C)=O AC9822 [0,2,0,0,0,0|2,0,0]=4 61 B8R1.18 N[C@H]1CC(=O)NC1=O AT18961 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.18 N[C@H]1CC(=O)NC1=O AT18962 [1,0,0,1,0,0|2,0,0]=4 63 B8R1.18 N[C@H]1CC(=O)NC1=O AT18963 [1,0,0,1,0,0|2,0,0]=4 64 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [1,0,0,1,0,0|1,0,0]=3 65 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94393 [1,0,0,1,0,0|1,0,1]=4 66 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94399 [1,0,0,1,0,0|1,0,1]=4 67 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94401 [1,0,0,1,0,0|1,0,1]=4 68 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94392 [1,0,0,1,0,0|1,0,1]=4 69 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94395 [1,0,0,1,0,0|1,0,1]=4 70 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94397 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.31 O=C(O)C1CCC1O D74978 [1,0,0,1,0,0|1,0,1]=4 72 B8R1.43 O=C(O)C1CC1CO D75978 [1,0,0,1,0,0|1,0,1]=4 73 B8R1.7 O=C(O)[C@@H]1CCON1 D75847 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [1,0,0,1,0,0|0,0,0]=2 75 B8R1.54 O=C(O)[C@@H](O)C1CC1 AT24777 [1,0,0,1,0,0|1,0,1]=4 76 B8R1.54 O=C(O)[C@@H](O)C1CC1 E73379 [1,0,0,1,0,0|1,0,1]=4 77 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [1,0,0,1,0,0|1,0,1]=4 79 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 55713 [0,0,0,1,0,1|2,0,0]=4 80 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 55715 [0,0,0,1,0,1|2,0,0]=4 81 B10R1.58 O=C1N[C@H](C(=O)O)C[C@@H]1F P18887 [0,0,0,1,0,1|2,0,0]=4 82 B10R1.58 O=C1N[C@H](C(=O)O)C[C@@H]1F P21046 [0,0,0,1,0,1|2,0,0]=4 83 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 AT26434 [0,0,0,1,0,1|2,0,0]=4 84 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AC5906 [0,0,0,1,0,1|2,0,0]=4 85 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AT19060 [0,0,0,1,0,1|2,0,0]=4 86 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AT19061 [0,0,0,1,0,1|2,0,0]=4 87 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT18838 [0,0,0,1,0,1|2,0,0]=4 88 B10R1.424 COC(=O)C1(N)CC(=O)C1 AT23628 [0,1,0,1,0,0|2,0,0]=4 89 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 AT10792 [0,1,0,1,0,0|2,0,0]=4 90 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 FD7137 [0,1,0,1,0,0|2,0,0]=4 91 B10R1.113 O=C1CCO[C@H](C(=O)O)C1 AT12462 [0,1,0,1,0,0|1,0,0]=3 92 B10R1.113 O=C1COC[C@@H](C(=O)O)N1 D74843 [0,1,0,1,0,0|2,0,0]=4 93 B10R1.361 NC(=O)C1CCC1C(=O)O E72885 [0,1,0,1,0,0|2,0,0]=4