0 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O F10674 [0,0,0,0,0,0|0,1,0]=1 1 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 40093 [0,0,0,0,0,0|0,0,0]=0 2 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O A11677 [0,0,0,0,0,0|0,0,0]=0 3 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O D94631 [0,0,0,0,0,0|0,0,0]=0 4 B9R0.39 CC[C@H](NC(C)=O)C(=O)O F14579 [0,0,0,0,0,0|1,0,0]=1 5 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O AC2467 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.23 C=C(NC(C)=O)C(=O)O F20437 [1,0,0,0,0,0|0,0,2]=3 7 B8R0.23 CC(=O)C[C@H](C)C(=O)O P10084 [1,0,0,0,0,0|1,0,0]=2 8 B8R0.23 CC(=O)N[C@@H](C)C(=O)O FD21035 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.23 CC(=O)N[C@@H](C)C(=O)O FD21049 [1,0,0,0,0,0|0,0,0]=1 10 B8R0.23 CC(=O)N[C@@H](C)C(=O)O FD21057 [1,0,0,0,0,0|0,0,0]=1 11 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 67749 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl T70869 [1,0,0,0,0,0|2,0,0]=3 13 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 50550 [1,0,0,0,0,0|1,0,0]=2 14 B8R0.23 CC(=O)O[C@@H](C)C(=O)O D88540 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.23 CC(=O)[C@@H](C)CC(=O)O T72797 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 CS(=O)C[C@H](N)C(=O)O D87103 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.23 C[C@@H](CC(=O)O)C(=O)O 65400 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.23 C[C@@H](CC(=O)O)C(=O)O 65402 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.23 C[C@@H](CC(=O)O)C(=O)O H11814 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.23 C\C(=C\C(=O)O)C(=O)O D95321 [1,0,0,0,0,0|2,0,1]=4 21 B8R0.23 NC(=O)C[C@H](N)C(=O)O 20146 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.23 NC(=O)C[C@H](N)C(=O)O 68743 [1,0,0,0,0,0|3,0,0]=4 23 B8R0.23 NC(=O)C[C@H](N)C(=O)O D70834 [1,0,0,0,0,0|3,0,0]=4 24 B8R0.23 NC(=O)C[C@H](N)C(=O)O F10838 [1,0,0,0,0,0|3,0,0]=4 25 B8R0.23 NC(=O)C[C@H](N)C(=O)O FD20027 [1,0,0,0,0,0|3,0,0]=4 26 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 26084 [1,0,0,0,0,0|3,0,0]=4 27 B8R0.23 N[C@@H](CC(=O)O)C(=O)O D70832 [1,0,0,0,0,0|3,0,0]=4 28 B8R0.23 N[C@@H](CC(=O)O)C(=O)O D77793 [1,0,0,0,0,0|3,0,0]=4 29 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 67225 [1,0,0,0,0,0|3,0,0]=4 30 B8R0.23 O=C(O)C[C@H](O)C(=O)O 29313 [1,0,0,0,0,0|2,1,0]=4 31 B8R0.23 O=C(O)C[C@H](O)C(=O)O 68744 [1,0,0,0,0,0|2,1,0]=4 32 B8R0.23 O=C(O)C[C@H](S)C(=O)O D70319 [1,0,0,0,0,0|2,0,0]=3 33 B10R0.54 CC[C@H](NC(C)C)C(=O)OC SC5064 [0,1,0,0,0,0|2,0,1]=4 34 B10R0.54 COC(=O)[C@H](CCl)NC(C)=O F10709 [0,1,0,0,0,0|1,0,0]=2 35 B10R0.119 CC[C@@](C)(CC(=O)O)C(=O)O D97584 [0,1,0,0,0,0|3,0,0]=4 36 B10R0.162 CC(=O)NC(C(=O)[O-])C(=O)[O-] C12870 [0,1,0,0,0,0|0,1,2]=4 37 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C D75569 [0,1,0,0,0,0|1,0,0]=2 38 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C F14576 [0,1,0,0,0,0|1,0,0]=2 39 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C O10207 [0,1,0,0,0,0|1,0,0]=2 40 B10R1.64 CC(=O)N[C@H]1CCSC1=O F17228 [0,0,0,1,0,0|1,1,0]=3 41 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 I11596 [0,0,0,1,0,0|2,0,1]=4 42 B10R1.113 CC1CCCC(C(=O)O)N1 D81681 [0,0,0,1,0,0|2,0,1]=4 43 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 49444 [0,0,0,1,0,0|1,0,0]=2 44 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 49447 [0,0,0,1,0,0|1,0,0]=2 45 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 49449 [0,0,0,1,0,0|1,0,0]=2 46 B10R1.113 O=C1C[C@@H](C(=O)O)CCN1 26238 [0,0,0,1,0,0|3,0,0]=4 47 B10R1.361 CC(=O)N1CC[C@H]1C(=O)O P20583 [0,0,0,1,0,0|1,0,0]=2 48 B10R1.361 CC(C)N1CC[C@H]1C(=O)O 62906 [0,0,0,1,0,0|2,0,1]=4 49 B10R1.361 O=C(O)[C@H]1CC[C@@H]1C(=O)O P10059 [0,0,0,1,0,0|3,0,0]=4 50 B8R0.18 CCC(C(=O)O)C(=O)O AC1600 [0,0,0,0,1,0|2,0,0]=3 51 B7R0.5 C=CC[C@H](C)C(=O)O P20511 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.5 CCC[C@H](C)C(=O)O D78086 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.5 C[C@H](NC=O)C(=O)O T72666 [2,0,0,0,0,0|0,0,0]=2 54 B7R0.15 CN[C@@H](CO)C(=O)O D97539 [2,0,0,0,0,0|0,1,0]=3 55 B7R0.2 C=C[C@H](C)OC(C)=O D88608 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.6 C=C(C)CCC(=O)O 80208 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.6 CC(=O)CCC(=O)O D70802 [2,0,0,0,0,0|1,0,0]=3 58 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.6 CC(=O)CCC(C)=O D71099 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.6 CC(=O)CNC(C)=O 83215 [2,0,0,0,0,0|1,0,0]=3 61 B7R0.6 CC(=O)NCC(=O)O AC8343 [2,0,0,0,0,0|0,0,0]=2 62 B7R0.6 CC(=O)NNC(C)=O D87230 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.6 CC(=O)OCC(=O)Cl S12356 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.6 CC(=O)OCC(=O)O D81772 [2,0,0,0,0,0|1,0,0]=3 65 B7R0.6 CC(=O)SCC(=O)O H12044 [2,0,0,0,0,0|1,0,0]=3 66 B7R0.6 CC(=O)\C=C\C(=O)O D82816 [2,0,0,0,0,0|1,0,1]=4 67 B7R0.6 N=C(N)NCC(=O)O AC2229 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.6 NC(=O)NCC(=O)O AT23074 [2,0,0,0,0,0|1,0,0]=3 69 B7R0.6 O=C(O)CCC(=O)O AB7710 [2,0,0,0,0,0|2,0,0]=4 70 B7R0.6 O=C(O)CCC(=O)O D80729 [2,0,0,0,0,0|2,0,0]=4 71 B9R0.11 CC(C)(CC(=O)O)C(=O)O O10560 [1,1,0,0,0,0|2,0,0]=4 72 B9R0.11 O=C(O)CC(S)(S)C(=O)O D95762 [1,1,0,0,0,0|2,0,0]=4 73 B9R0.23 C=C(NC(C)=O)C(=O)OC 22879 [1,1,0,0,0,0|0,0,2]=4 74 B9R0.23 COC(=O)[C@H](C)NC(C)=O 70814 [1,1,0,0,0,0|0,0,0]=2 75 B9R0.23 COC(=O)[C@H](C)NC(C)=O FD21103 [1,1,0,0,0,0|0,0,0]=2 76 B9R0.23 COC(=O)[C@H](C)NC(C)=O FD21104 [1,1,0,0,0,0|0,0,0]=2 77 B9R0.42 CNC(=O)C[C@H](N)C(=O)O D81461 [1,1,0,0,0,0|2,0,0]=4 78 B9R0.42 CNC(=O)C[C@H](N)C(=O)O D82943 [1,1,0,0,0,0|2,0,0]=4 79 B9R0.42 COC(=O)C[C@H](N)C(=O)O 31217 [1,1,0,0,0,0|2,0,0]=4 80 B9R0.42 COC(=O)C[C@H](N)C(=O)O 39305 [1,1,0,0,0,0|2,0,0]=4 81 B9R0.42 COC(=O)C[C@H](N)C(=O)O 52034 [1,1,0,0,0,0|2,0,0]=4 82 B9R0.42 COC(=O)C[C@H](N)C(=O)O O10165 [1,1,0,0,0,0|2,0,0]=4 83 B9R0.42 C[C@H](NC(=O)CN)C(=O)O D90712 [1,1,0,0,0,0|0,0,0]=2 84 B9R0.79 CC(C(=O)O)C(N)C(=O)O D83126 [1,1,0,0,0,0|2,0,0]=4 85 B9R0.79 C[C@H](C(=O)O)[C@@H](C)C(=O)O W13396 [1,1,0,0,0,0|2,0,0]=4 86 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O C10928 [1,1,0,0,0,0|2,0,0]=4 87 B9R0.54 CC(C)C(C(=O)O)C(=O)O O10812 [0,1,0,0,1,0|2,0,0]=4 88 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O D70679 [0,1,0,0,0,1|0,1,1]=4 89 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O D81770 [0,1,0,0,0,1|0,1,1]=4 90 B11R0.115 CC[C@H](C)[C@H](NC(C)=O)C(=O)O FD3080 [0,2,0,0,0,0|1,0,0]=3 91 B11R0.160 CC(=O)N[C@@H](CCCN)C(=O)O D97769 [0,2,0,0,0,0|1,0,0]=3 92 B11R0.160 CCCC[C@H](NC(C)=O)C(=O)O D70812 [0,2,0,0,0,0|1,0,0]=3 93 B11R0.160 CSCC[C@H](NC(C)=O)C(=O)O 30772 [0,2,0,0,0,0|0,0,0]=2 94 B11R0.108 CC(C)[C@H](NC(=O)CCl)C(=O)O D89199 [0,2,0,0,0,0|1,0,0]=3 95 B11R0.108 CC(C)[C@H](NC(=O)CCl)C(=O)O D89200 [0,2,0,0,0,0|1,0,0]=3 96 B11R0.108 CC(C)[C@H](NC(=O)CN)C(=O)O C10374 [0,2,0,0,0,0|1,0,0]=3 97 B11R0.108 CC(C)[C@H](NC(=O)CN)C(=O)O T71559 [0,2,0,0,0,0|1,0,0]=3 98 B11R0.108 COC(=O)N[C@H](C(=O)O)C(C)C F14388 [0,2,0,0,0,0|1,0,0]=3 99 B11R0.108 COC(=O)N[C@H](C(=O)O)C(C)C FD3081 [0,2,0,0,0,0|1,0,0]=3 100 B11R0.234 CC(=O)N[C@H](C(=O)O)C(C)(C)S C14924 [0,2,0,0,0,0|0,0,0]=2 101 B9R1.6 O=C(O)[C@@H]1CCCCN1 24951 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.6 O=C(O)[C@@H]1CCCCN1 39420 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.6 O=C(O)[C@@H]1CCCCN1 65236 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.6 O=C(O)[C@@H]1CCCCN1 69549 [1,0,0,1,0,0|1,0,1]=4 105 B9R1.6 O=C(O)[C@@H]1CCCCN1 69551 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.6 O=C(O)[C@@H]1CCCCN1 78208 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.6 O=C(O)[C@@H]1CNCCN1 65130 [1,0,0,1,0,0|1,0,1]=4 108 B9R1.6 O=C(O)[C@@H]1CNCCN1 65131 [1,0,0,1,0,0|1,0,1]=4 109 B9R1.6 O=C(O)[C@@H]1CNCCN1 65134 [1,0,0,1,0,0|1,0,1]=4 110 B9R1.6 O=C(O)[C@@H]1CNCCN1 65232 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.6 O=C(O)[C@@H]1COCCN1 25382 [1,0,0,1,0,0|0,1,1]=4 112 B9R1.6 O=C(O)[C@@H]1COCCN1 36698 [1,0,0,1,0,0|0,1,1]=4 113 B9R1.6 O=C(O)[C@@H]1COCCN1 63498 [1,0,0,1,0,0|0,1,1]=4 114 B9R1.6 O=C(O)[C@@H]1CSCCN1 66698 [1,0,0,1,0,0|0,0,1]=3 115 B9R1.22 CC[C@@H]1NC(=O)NC1=O F15491 [1,0,0,1,0,0|2,0,0]=4 116 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 S12115 [1,0,0,1,0,0|2,0,0]=4 117 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 36689 [1,0,0,1,0,0|1,0,0]=3 118 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 D77751 [1,0,0,1,0,0|1,0,0]=3 119 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P17107 [1,0,0,1,0,0|1,0,0]=3 120 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 60501 [1,0,0,1,0,0|2,0,0]=4 121 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 78331 [1,0,0,1,0,0|2,0,0]=4 122 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 86330 [1,0,0,1,0,0|2,0,0]=4 123 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 S10166 [1,0,0,1,0,0|1,0,1]=4 124 B9R1.35 O=C1CC[C@H](C(=O)O)C1 24489 [1,0,0,1,0,0|2,0,0]=4 125 B9R1.35 O=C1CC[C@H](C(=O)O)C1 P12600 [1,0,0,1,0,0|2,0,0]=4 126 B9R1.35 O=C1CC[C@H](C(=O)O)C1 P12601 [1,0,0,1,0,0|2,0,0]=4 127 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P10333 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.35 O=C1N[C@H](C(=O)O)CO1 93865 [1,0,0,1,0,0|0,1,0]=3 129 B9R1.35 O=C1N[C@H](C(=O)O)CS1 D70531 [1,0,0,1,0,0|0,0,0]=2 130 B9R1.69 C[C@@H]1NC(=O)CNC1=O C10329 [1,0,0,1,0,0|1,0,0]=3 131 B9R1.27 CCC1C(=O)CCC1=O A10931 [0,0,0,1,1,0|2,0,0]=4 132 B9R1.168 O=C(O)C1(C(=O)O)CC1 11235 [0,0,0,1,1,0|2,0,0]=4 133 B11R1.175 O=C(O)C1CSC(C(=O)O)N1 W17240 [0,0,0,1,0,1|1,0,0]=3 134 B11R1.74 O=C1CC(=O)CC(C(=O)O)C1 37128 [0,1,0,1,0,0|1,1,0]=4 135 B11R1.74 O=C1C[C@@H](C(=O)O)NC(=O)N1 60532 [0,1,0,1,0,0|1,1,0]=4 136 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O 28642 [0,1,0,1,0,0|1,0,0]=3 137 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O F10541 [0,1,0,1,0,0|1,0,0]=3 138 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O F10955 [0,1,0,1,0,0|1,0,0]=3 139 B11R1.178 CC(=O)N1CCC[C@H]1C(N)=O 36733 [0,1,0,1,0,0|2,0,0]=4 140 B11R1.178 CC(=O)N1CSC[C@H]1C(=O)O D82512 [0,1,0,1,0,0|0,0,0]=2 141 B11R1.178 CC(=O)N1CSC[C@H]1C(=O)O F17225 [0,1,0,1,0,0|0,0,0]=2 142 B11R1.178 NC(=O)N1CCC[C@H]1C(=O)O D85727 [0,1,0,1,0,0|2,0,0]=4 143 B11R1.21 CN1CC[C@H](C(=O)O)CC1=O 37086 [0,1,0,1,0,0|2,0,0]=4 144 B11R1.167 CC(C)[C@@H]1NC(=O)CNC1=O 11951 [0,1,0,1,0,0|2,0,0]=4 145 B11R1.167 CC(C)[C@@H]1NC(=O)CNC1=O F15005 [0,1,0,1,0,0|2,0,0]=4 146 B11R1.23 COC(=O)[C@H]1CCCC(=O)C1 Y10196 [0,1,0,1,0,0|2,0,0]=4 147 B11R2.208 O=C1CNC(=O)C2(CC2)N1 82063 [0,0,0,2,0,0|2,0,0]=4 148 B7R0.16 CC(=O)C(C)C(C)=O D84195 [1,0,0,0,1,0|1,0,0]=3 149 B7R0.16 CC(=O)C(Cl)C(C)=O D89382 [1,0,0,0,1,0|2,0,0]=4 150 B7R0.16 CC(C(=O)O)C(=O)O AC1639 [1,0,0,0,1,0|1,0,0]=3 151 B7R0.16 NC(C(=O)O)C(=O)O F20577 [1,0,0,0,1,0|2,0,0]=4 152 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50435 [1,0,0,0,0,1|2,0,0]=4 153 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O T71598 [1,0,0,0,0,1|2,0,0]=4 154 B9R0.7 NC(=O)NC[C@H](N)C(=O)O C90278 [1,0,0,0,0,1|2,0,0]=4 155 B9R0.53 CC(=O)OC(C)OC(C)=O D90424 [1,0,0,0,0,1|2,0,0]=4 156 B9R0.53 CC(CC(=O)O)CC(=O)O 69331 [1,0,0,0,0,1|2,0,0]=4 157 B11R0.143 CC(=O)NC[C@@H](CCl)OC(C)=O 32288 [0,0,0,0,0,2|2,0,0]=4