0 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O SY009511 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CC(C)C[C@@H](CN)C(=O)O SY123912 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.39 CC(C)C[C@@H](CN)C(=O)O SY127501 [0,0,0,0,0,0|3,0,1]=4 3 B9R0.39 CC(C)C[C@H](CN)C(=O)O SY108588 [0,0,0,0,0,0|3,0,1]=4 4 B9R0.39 CC(C)C[C@H](CN)C(=O)O SY254088 [0,0,0,0,0,0|3,0,1]=4 5 B9R0.39 CN[C@H](CC(=O)O)C(=O)O SY035118 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.15 CCOC(CC)C(=O)O SY057654 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.23 C=C(NC(C)=O)C(=O)O SY026505 [1,0,0,0,0,0|0,0,2]=3 8 B8R0.23 CC(=O)NC(C)C(=O)O SY032572 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.23 CC(=O)N[C@@H](C)C(=O)O SY038273 [1,0,0,0,0,0|0,0,0]=1 10 B8R0.23 CC(CC(=O)O)C(=O)O SY036933 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.23 C[C@@H](CC(=O)O)C(=O)O SY104041 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SY004421 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SY008178 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.23 NC(=O)C[C@H](N)C(=O)O SY014875 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 N[C@H](CC(=O)O)C(=O)O SY009812 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.23 O=C(O)C[C@@H](O)C(=O)O SY009804 [1,0,0,0,0,0|2,1,0]=4 17 B8R0.23 O=C(O)C[C@H](F)C(=O)O SY247078 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.23 O=C(O)C[C@H](O)C(=O)O SY003313 [1,0,0,0,0,0|2,1,0]=4 19 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C SY004616 [0,1,0,0,0,0|1,0,0]=2 20 B10R1.64 CC(=O)N[C@H]1CCC[C@@H]1O SY059683 [0,0,0,1,0,0|2,0,1]=4 21 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 SY223897 [0,0,0,1,0,0|2,0,1]=4 22 B10R1.113 O=C1CC(C(=O)O)CCN1 SY039894 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.113 O=C1CCCC(C(=O)O)C1 SY026629 [0,0,0,1,0,0|2,0,0]=3 24 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 SY238900 [0,0,0,1,0,0|1,0,0]=2 25 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O SY060777 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O SY096913 [0,0,0,1,0,0|3,0,0]=4 27 B10R1.469 CCC(NC1CC1)C(=O)O SY296769 [0,0,0,1,0,0|2,0,1]=4 28 B8R0.18 CC(C)[C@@H](CN)C(=O)O SY127504 [0,0,0,0,1,0|2,0,1]=4 29 B8R0.18 CC(C)[C@@H](CN)C(=O)O SY254289 [0,0,0,0,1,0|2,0,1]=4 30 B8R0.18 CC(C)[C@H](CN)C(=O)O SY111098 [0,0,0,0,1,0|2,0,1]=4 31 B8R0.18 CC(C)[C@H](CN)C(=O)O SY254291 [0,0,0,0,1,0|2,0,1]=4 32 B8R0.18 CCC(C(=O)O)C(=O)O SY049007 [0,0,0,0,1,0|2,0,0]=3 33 B7R0.5 C=CCC(C)C(=O)O SY048335 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.5 CC=CC(C)C(=O)O SY254091 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.5 CCOC(C)C(=O)O SY040144 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.15 CCC(OC)C(=O)O SY057653 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.15 CN[C@@H](CS)C(=O)O SY237929 [2,0,0,0,0,0|0,0,0]=2 38 B7R0.6 C=C(Br)CNC(C)=O SY264197 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.6 CC(=O)CCC(N)=O SY273013 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.6 CC(=O)NCC(=O)O SY013515 [2,0,0,0,0,0|0,0,0]=2 41 B7R0.6 N=C(N)NCC(=O)O SY015122 [2,0,0,0,0,0|2,0,0]=4 42 B9R0.11 CC(C)(CC(=O)O)C(=O)O SY004631 [1,1,0,0,0,0|2,0,0]=4 43 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O SY271892 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.23 C=C(NC(C)=O)C(=O)OC SY026506 [1,1,0,0,0,0|0,0,2]=4 45 B9R0.23 COC(=O)[C@@H](C)CC(=O)O SY254300 [1,1,0,0,0,0|2,0,0]=4 46 B9R0.42 COC(=O)CC(N)C(=O)O SY113561 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.42 COC(=O)C[C@@H](C)C(=O)Cl SY262534 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.42 COC(=O)C[C@@H](C)C(=O)O SY110577 [1,1,0,0,0,0|1,0,0]=3 49 B9R0.42 COC(=O)C[C@@H](N)C(=O)O SY102003 [1,1,0,0,0,0|2,0,0]=4 50 B9R0.42 COC(=O)C[C@H](N)C(=O)O SY030362 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.42 NCC(=O)CC(N)C(=O)O SY273545 [1,1,0,0,0,0|2,0,0]=4 52 B9R0.57 C[C@@H](OS(C)(=O)=O)C(=O)O SY284956 [1,1,0,0,0,0|2,0,0]=4 53 B11R0.39 COC(=O)C(CCBr)OC(C)=O SY026496 [0,2,0,0,0,0|2,0,0]=4 54 B11R0.115 CC[C@H](C)[C@@H](NC(C)=O)C(=O)O SY025916 [0,2,0,0,0,0|1,0,0]=3 55 B11R0.115 CC[C@H](C)[C@H](NC(C)=O)C(=O)O SY110321 [0,2,0,0,0,0|1,0,0]=3 56 B11R0.160 CSCC[C@H](NC(C)=O)C(=O)O SY004613 [0,2,0,0,0,0|0,0,0]=2 57 B11R0.108 COC(=O)N[C@H](C(=O)O)C(C)C SY038320 [0,2,0,0,0,0|1,0,0]=3 58 B9R1.6 O=C(O)C1CCCCN1 SY002975 [1,0,0,1,0,0|1,0,1]=4 59 B9R1.6 O=C(O)C1CNCCN1 SY002071 [1,0,0,1,0,0|1,0,1]=4 60 B9R1.6 O=C(O)C1CNCCN1 SY017866 [1,0,0,1,0,0|1,0,1]=4 61 B9R1.6 O=C(O)C1COCCN1 SY004043 [1,0,0,1,0,0|0,1,1]=4 62 B9R1.6 O=C(O)C1COCCN1 SY004044 [1,0,0,1,0,0|0,1,1]=4 63 B9R1.6 O=C(O)[C@@H]1CCCCN1 SY003076 [1,0,0,1,0,0|1,0,1]=4 64 B9R1.6 O=C(O)[C@@H]1CNCCN1 SY004769 [1,0,0,1,0,0|1,0,1]=4 65 B9R1.6 O=C(O)[C@@H]1COCCN1 SY003807 [1,0,0,1,0,0|0,1,1]=4 66 B9R1.6 O=C(O)[C@@H]1COCCN1 SY030470 [1,0,0,1,0,0|0,1,1]=4 67 B9R1.6 O=C(O)[C@H]1CCCCN1 SY003075 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.6 O=C(O)[C@H]1CNCCN1 SY004767 [1,0,0,1,0,0|1,0,1]=4 69 B9R1.6 O=C(O)[C@H]1COCCN1 SY005109 [1,0,0,1,0,0|0,1,1]=4 70 B9R1.22 CC[C@@H]1NC(=O)OC1=O SY225258 [1,0,0,1,0,0|1,0,0]=3 71 B9R1.22 CC[C@H]1NC(=O)OC1=O SY225259 [1,0,0,1,0,0|1,0,0]=3 72 B9R1.22 O=C1N[C@@H](CCl)C(=O)O1 SY225299 [1,0,0,1,0,0|1,0,0]=3 73 B9R1.22 O=C1N[C@H](CCl)C(=O)O1 SY225300 [1,0,0,1,0,0|1,0,0]=3 74 B9R1.35 O=C1CC(C(=O)O)CN1 SY041979 [1,0,0,1,0,0|2,0,0]=4 75 B9R1.35 O=C1CCC(C(=O)O)C1 SY007001 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.35 O=C1CCC(C(=O)O)O1 SY278788 [1,0,0,1,0,0|2,0,0]=4 77 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 SY010496 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.35 O=C1CC[C@H](C(=O)O)C1 SY059752 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.35 O=C1CC[C@H](C(=O)O)N1 SY002490 [1,0,0,1,0,0|1,0,0]=3 80 B9R1.35 O=C1CC[C@H](C(=O)O)O1 SY038942 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.35 O=C1NCC(C(=O)O)N1 SY035223 [1,0,0,1,0,0|1,0,0]=3 82 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O SY007714 [1,0,0,1,0,0|0,1,1]=4 83 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O SY040982 [1,0,0,1,0,0|2,0,0]=4 84 B9R1.27 CCC1C(=O)CCC1=O SY042427 [0,0,0,1,1,0|2,0,0]=4 85 B9R1.168 O=C(O)C1(C(=O)O)CC1 SY014841 [0,0,0,1,1,0|2,0,0]=4 86 B11R1.74 O=C1C[C@@H](C(=O)O)NC(=O)N1 SY042036 [0,1,0,1,0,0|1,1,0]=4 87 B11R1.178 CC(=O)N1CCC[C@H]1C(=O)O SY008844 [0,1,0,1,0,0|1,0,0]=3 88 B11R1.167 CC(C)[C@H]1NC(=O)CNC1=O SY110571 [0,1,0,1,0,0|2,0,0]=4 89 B11R1.277 C[C@H]1NC(=O)[C@H](CO)NC1=O SY273510 [0,1,0,1,0,0|1,1,0]=4 90 B11R1.23 COC(=O)C1CCCC(=O)C1 SY041265 [0,1,0,1,0,0|2,0,0]=4 91 B11R2.47 O=C1NC2CCC1NC2=O SY023507 [0,0,0,2,0,0|2,0,0]=4 92 B7R0.16 CC(=O)C(C)C(C)=O SY048147 [1,0,0,0,1,0|1,0,0]=3 93 B7R0.16 CC(C(=O)O)C(=O)O SY006109 [1,0,0,0,1,0|1,0,0]=3 94 B7R0.16 O=C(O)C(F)C(=O)O SY157510 [1,0,0,0,1,0|2,0,0]=4 95 B9R0.53 CC(CC(=O)O)CC(=O)O SY049418 [1,0,0,0,0,1|2,0,0]=4