0 B7R0.5 C(CO)C(=O)C(=O)O VGX [0,0,0,0,0,0|3,0,0]=3 1 B7R0.5 C/C=C\C(=O)C(=O)O OXP [0,0,0,0,0,0|2,0,1]=3 2 B7R0.5 CCCC(=O)C(=O)O 69O [0,0,0,0,0,0|2,0,0]=2 3 B7R0.5 CCC[C@@H](C(=O)O)N 2PI [0,0,0,0,0,0|3,0,1]=4 4 B7R0.5 CCC[C@@H](C(=O)O)N BTA [0,0,0,0,0,0|3,0,1]=4 5 B7R0.5 CCC[C@@H](C(=O)O)N NVA [0,0,0,0,0,0|3,0,1]=4 6 B7R0.5 CCC[C@@H](C(=O)O)N RON [0,0,0,0,0,0|3,0,1]=4 7 B7R0.5 CCO[P@H](=O)N(C)C NTJ [0,0,0,0,0,0|3,0,0]=3 8 B7R0.5 CCS[C@@H](C(=O)O)N GSC [0,0,0,0,0,0|2,1,1]=4 9 B7R0.5 CS/C=C(/C(=O)O)\O DEI [0,0,0,0,0,0|3,0,1]=4 10 B6R0.1 CCC(=O)OCC CA1 [1,0,0,0,0,0|0,0,1]=2 11 B6R0.1 CCNC(=O)OC MEC [1,0,0,0,0,0|2,0,0]=3 12 B6R0.1 CCOC(=O)CN GEE [1,0,0,0,0,0|1,0,1]=3 13 B6R0.1 CCOC(=O)NC EMB [1,0,0,0,0,0|1,0,0]=2 14 B6R0.3 C(C(=O)C(=O)O)Br BPV [1,0,0,0,0,0|2,0,0]=3 15 B6R0.3 C(C(=O)C(=O)O)F 65S [1,0,0,0,0,0|2,0,0]=3 16 B6R0.3 C(C(=O)C(=O)O)O 3PY [1,0,0,0,0,0|2,0,0]=3 17 B6R0.3 C/C=C(/C(=O)O)\N DBU [1,0,0,0,0,0|2,0,1]=4 18 B6R0.3 C=C(C[SeH])C(=O)O CC4 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.3 CC(=O)[C@H](CO)O DE2 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.3 CCC(=O)C(=O)O 2KT [1,0,0,0,0,0|1,0,0]=2 21 B6R0.3 CCC(C(=O)O)N AA3 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 CC[C@@H](C(=O)O)Cl 39J [1,0,0,0,0,0|2,0,1]=4 23 B6R0.3 CC[C@@H](C(=O)O)N AB7 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@@H](C(=O)O)N ABA [1,0,0,0,0,0|2,0,1]=4 25 B6R0.3 CC[C@@H](C(=O)O)N UNK [1,0,0,0,0,0|2,0,1]=4 26 B6R0.3 CC[C@H](C(=O)O)N DBB [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 CC[C@H](C)C(=O)O SMB [1,0,0,0,0,0|2,0,1]=4 28 B6R0.3 CNC(=C)C(=O)O DAM [1,0,0,0,0,0|3,0,0]=4 29 B6R0.3 C[C@@H](C(=O)NC)N 0NC [1,0,0,0,0,0|2,0,1]=4 30 B6R0.3 C[C@@H](C(=O)OC)N MA [1,0,0,0,0,0|1,0,1]=3 31 B6R0.3 C\C=C(\C)/C(=O)O MB8 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.3 N=C(/CO)\C(=O)O MH6 [1,0,0,0,0,0|3,0,0]=4 33 B6R0.3 N=C(/CO)\C(=O)O SRI [1,0,0,0,0,0|3,0,0]=4 34 B6R0.4 CCCCC(=O)O LEA [1,0,0,0,0,0|2,0,1]=4 35 B6R0.4 CCCCC(=O)O PEI [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 CCCOC(=O)C 4PA [1,0,0,0,0,0|2,0,0]=3 37 B6R0.4 CCNCC(=O)O 2JC [1,0,0,0,0,0|2,0,1]=4 38 B8R0.2 CC[C@H](C)C(=O)C(=O)O 1QQ [0,1,0,0,0,0|2,0,0]=3 39 B8R0.8 C(CC(=O)C(=O)O)C=O DO4 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.8 CSCCC(=O)C(=O)O KMT [0,1,0,0,0,0|2,0,0]=3 41 B8R0.8 N=C(/CCSC)\C(=O)O 0XD [0,1,0,0,0,0|3,0,0]=4 42 B8R0.23 CC(C)CC(=O)C(=O)O COI [0,1,0,0,0,0|2,0,0]=3 43 B8R0.23 CC(C)C[C@@H](C(=O)C)N LEM [0,1,0,0,0,0|2,0,1]=4 44 B8R0.23 CC(C)NC(=O)C(=O)O 40E [0,1,0,0,0,0|2,0,0]=3 45 B8R1.5 C1CCC(=O)C(=O)C1 CXO [0,0,0,1,0,0|1,0,0]=2 46 B8R1.5 C1C[C@@H](C(=O)NC1)O XDL [0,0,0,1,0,0|1,0,2]=4 47 B8R1.7 C1CC(=[NH+]C1)C(=O)[O-] 2PC [0,0,0,1,0,0|3,0,0]=4 48 B8R1.7 C1C[C@H](OC1)C(=O)O TFB [0,0,0,1,0,0|2,0,1]=4 49 B8R1.18 CC1=C[C@@H](OC1=O)O H3M [0,0,0,1,0,0|2,0,0]=3 50 B8R0.5 C(CO)C(=O)CC(=O)O 98J [0,0,0,0,0,1|3,0,0]=4 51 B8R0.5 CCOC(=O)CC(=O)C EAC [0,0,0,0,0,1|0,0,0]=1 52 B5R0.1 CC(=O)CCO BUQ [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CC=CC(=O)O BEO [2,0,0,0,0,0|1,0,1]=4 54 B5R0.1 CCCC(=O)C PNH [2,0,0,0,0,0|0,0,1]=3 55 B5R0.1 CCCC(=O)N BMD [2,0,0,0,0,0|1,0,1]=4 56 B5R0.1 CCCC(=O)O BUA [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CCOC(=O)C EEE [2,0,0,0,0,0|0,0,0]=2 58 B5R0.1 CCOC(=O)O 01F [2,0,0,0,0,0|0,0,1]=3 59 B5R0.1 CCO[P@H](=O)O ATJ [2,0,0,0,0,0|1,0,1]=4 60 B5R0.2 CCCCC=O PTL [2,0,0,0,0,0|1,0,1]=4 61 B5R0.3 CNC(=O)NC MMU [2,0,0,0,0,0|2,0,0]=4 62 B5R0.3 COC(=O)CN MEU [2,0,0,0,0,0|1,0,1]=4 63 B5R0.5 C(=O)(C(=O)O)N OXM [2,0,0,0,0,0|1,0,0]=3 64 B5R0.5 C(=O)(C(=O)O)O OXD [2,0,0,0,0,0|1,0,0]=3 65 B5R0.5 C(=O)(C(=O)[O-])[O-] OXL [2,0,0,0,0,0|1,0,1]=4 66 B5R0.5 C=C(C(=O)O)N DHA [2,0,0,0,0,0|1,0,1]=4 67 B5R0.5 CC(=O)C(=O)N PYM [2,0,0,0,0,0|1,0,0]=3 68 B5R0.5 CC(=O)C(=O)O PYR [2,0,0,0,0,0|0,0,0]=2 69 B5R0.5 CC(=O)N(C)C 5Y9 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.5 CC(=[NH2+])C(=O)[O-] NAK [2,0,0,0,0,0|1,0,1]=4 71 B5R0.5 CC(C)C(=O)O ALQ [2,0,0,0,0,0|1,0,1]=4 72 B5R0.5 CC(C)C(=O)O ISB [2,0,0,0,0,0|1,0,1]=4 73 B5R0.5 C[C@@H](C(=O)C)N ALM [2,0,0,0,0,0|1,0,1]=4 74 B5R0.5 C[C@@H](C(=O)C)O HBS [2,0,0,0,0,0|0,0,2]=4 75 B5R0.5 C[C@@H](C(=O)O)Cl CNR [2,0,0,0,0,0|1,0,1]=4 76 B5R0.5 C[C@@H](C(=O)O)N ALA [2,0,0,0,0,0|1,0,1]=4 77 B5R0.5 C[C@@H](C(=O)O)N ALA_LFOH [2,0,0,0,0,0|1,0,1]=4 78 B5R0.5 C[C@@H](C(=O)O)O 2OP [2,0,0,0,0,0|0,0,2]=4 79 B5R0.5 C[C@@H](C(=O)O)[NH-] ALA_LEO2H [2,0,0,0,0,0|1,0,1]=4 80 B5R0.5 C[C@H](C(=O)C)O HBR [2,0,0,0,0,0|0,0,2]=4 81 B5R0.5 C[C@H](C(=O)O)F 4LT [2,0,0,0,0,0|1,0,1]=4 82 B5R0.5 C[C@H](C(=O)O)N DAL [2,0,0,0,0,0|1,0,1]=4 83 B5R0.5 C[C@H](C(=O)O)O DLA [2,0,0,0,0,0|0,0,2]=4 84 B5R0.5 C[C@H](C(=O)O)O LAC [2,0,0,0,0,0|0,0,2]=4 85 B7R0.3 COC(=O)CCCN GVE [1,1,0,0,0,0|2,0,0]=4 86 B7R0.7 CCOP(=O)OCC DEP [1,1,0,0,0,0|1,0,1]=4 87 B7R0.11 CCO[P@@](=O)(NC)O TC3 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.13 CC(=O)[P@](=O)(O)OC ALU [1,1,0,0,0,0|1,0,0]=3 89 B7R0.16 CC(C)C(=O)C(=O)O KIV [1,1,0,0,0,0|1,0,0]=3 90 B7R0.16 CC(C)[C@@H](C(=O)C)N VAF [1,1,0,0,0,0|1,0,1]=4 91 B7R0.4 C(COCC(=O)O)O VKC [1,1,0,0,0,0|1,0,1]=4 92 B7R0.4 CCCCCC(=O)C HTX [1,1,0,0,0,0|1,0,1]=4 93 B7R0.4 CCCCOC(=O)C 8JZ [1,1,0,0,0,0|1,0,1]=4 94 B9R0.4 CCCCC(=O)CC(=O)O BKA [0,1,0,0,0,1|2,0,0]=4 95 B9R0.53 C[C@@H](CC(=O)CC(=O)O)N KMH [0,1,0,0,0,1|2,0,0]=4 96 B9R0.79 CC(C)N(C(=O)C(=O)O)O HIO [0,2,0,0,0,0|2,0,0]=4 97 B7R1.3 C1CC=CC(=O)C1 A2Q [1,0,0,1,0,0|1,0,1]=4 98 B7R1.3 C1CCC(=O)CC1 CYH [1,0,0,1,0,0|1,0,1]=4 99 B7R1.4 C1COC(=O)[C@H]1N HSL [1,0,0,1,0,0|1,0,1]=4 100 B7R1.4 CN1CCCC1=O MB3 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.4 CN1CCOC1=O 3MO [1,0,0,1,0,0|1,0,0]=3 102 B9R1.75 CCOC(=O)C[C@H]1CO1 IXW [0,0,0,1,0,1|0,0,2]=4 103 B9R1.3 CC1C(=O)CCCC1=O 70V [0,1,0,1,0,0|1,0,1]=4 104 B9R1.37 C[C@@H]1C(=O)C(=C(O1)C)O 1XX [0,1,0,1,0,0|2,0,0]=4