0 B5R0.1 CC(=O)CCO BUQ [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 CC(C)CCN LEN [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 CC(C)CCO IP3 [0,0,0,0,0,0|0,0,4]=4 3 B5R0.1 CC=CC(=O)O BEO [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 CCCC(=O)C PNH [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CCOC(=O)C EEE [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 C[C@H](CC=O)O 5KO [0,0,0,0,0,0|1,0,2]=3 7 B4R0.1 C(=C(Cl)Cl)Cl TCV [1,0,0,0,0,0|3,0,0]=4 8 B4R0.1 C(=O)C(=O)O GLV [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 C=CC(=O)N 1HC [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 C=CC(=O)O AKR [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 CC(=C)C=C 61G [1,0,0,0,0,0|0,0,1]=2 12 B4R0.1 CC(=C)CN IRS [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 CC(=O)C=O PVL [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 CC(=O)CCl ATO [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(=O)CN GCM [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CC(=O)CN GLM [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(=O)CO 4Y8 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 CC(=O)NC NML [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 CC(=O)NO HAE [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC(=O)OO F50 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CC(=O)O[Hg+] MAC [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 CC(C)C=O 5OZ [1,0,0,0,0,0|0,0,1]=2 23 B4R0.1 CC(C)CN IBN [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 CC=C(C)C 2MB [1,0,0,0,0,0|0,0,1]=2 25 B4R0.1 CN(C)C=O DMF [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 CN(C)[Zn]O DOZ [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 C[C@@H](C=O)N 5XU [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 C[C@@H]([C-]=O)[NH-] ALA_LL [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@@H]([C-]=O)[NH3+] ALA_LSN3 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 C(C=O)C=O MDD [1,0,0,0,0,0|1,0,1]=3 31 B4R0.2 C(CS)C=O MPR [1,0,0,0,0,0|1,0,2]=4 32 B4R0.2 C/C=C/C=O CRD [1,0,0,0,0,0|0,0,0]=1 33 B4R0.2 CC/C=N\O PXO [1,0,0,0,0,0|1,0,2]=4 34 B4R0.2 CCOC=O ETO [1,0,0,0,0,0|1,0,1]=3 35 B6R0.1 C\C(=C\CO)\CO 6OM [0,1,0,0,0,0|0,0,2]=3 36 B6R0.2 C(C(=O)N)C(=O)O MLM [0,1,0,0,0,0|2,0,1]=4 37 B6R0.2 C(C(=O)O)C(=O)Cl PR6 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.2 C(C(=O)O)C(=O)O MLA [0,1,0,0,0,0|2,0,1]=4 39 B6R0.2 C(C(=O)[O-])C(=O)[O-] MLI [0,1,0,0,0,0|2,0,1]=4 40 B6R0.2 CC(=O)CC(=O)C P2D [0,1,0,0,0,0|1,0,1]=3 41 B6R0.2 CC(=O)CC(=O)O AAE [0,1,0,0,0,0|1,0,1]=3 42 B6R0.2 CC(=O)CC(=O)O LIN [0,1,0,0,0,0|1,0,1]=3 43 B6R0.2 CC(C)CC(=O)O IVA [0,1,0,0,0,0|0,0,2]=3 44 B6R0.2 CC(C)SC(=N)N IPU [0,1,0,0,0,0|2,0,1]=4 45 B6R0.2 CN(C)CC(=O)O DMG [0,1,0,0,0,0|1,0,1]=3 46 B6R0.2 CS(C)CC(=O)O 313 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.2 C[C@@H](CC(=O)O)N B3A [0,1,0,0,0,0|1,0,2]=4 48 B6R0.2 C[C@@H](CC(=O)O)O 3HL [0,1,0,0,0,0|1,0,2]=4 49 B6R0.2 C[C@H](CC(=O)O)O 3HR [0,1,0,0,0,0|1,0,2]=4 50 B6R0.3 C(=C(/C(=O)O)\N)\S BB9 [0,1,0,0,0,0|2,1,0]=4 51 B6R0.3 C(=C(\C(=O)O)/N)/[SeH] 30F [0,1,0,0,0,0|2,1,0]=4 52 B6R0.3 C/C=C(/C(=O)O)\N DBU [0,1,0,0,0,0|3,0,0]=4 53 B6R0.3 C=CC(=O)C(=C)N 6R3 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 CC(C)[C@@H]([C-]=O)[NH-] VAL_LL [0,1,0,0,0,0|0,0,3]=4 55 B6R0.3 CC(C)[C@@H]([C-]=O)[NH3+] VAL_LSN3 [0,1,0,0,0,0|0,0,3]=4 56 B6R0.3 C\C=C(\C)/C(=O)O MB8 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.4 C(CC(=O)O)C=O SSN [0,1,0,0,0,0|2,0,1]=4 58 B6R0.4 CC(C)CCC=O MOP [0,1,0,0,0,0|0,0,2]=3 59 B6R0.5 CC(C)(C)OC=O TBF [0,1,0,0,0,0|1,0,1]=3 60 B6R0.5 C[N+](C)(C)CC=O BTL [0,1,0,0,0,0|1,0,1]=3 61 B6R1.2 C[n+]1ccsc1 3MT [0,0,0,1,0,0|1,1,1]=4 62 B6R1.2 Cc1[nH]ccn1 2MZ [0,0,0,1,0,0|3,0,0]=4 63 B6R1.2 Cc1c[nH]cn1 4MZ [0,0,0,1,0,0|2,0,1]=4 64 B6R1.2 Cc1c[nH]nc1 4PZ [0,0,0,1,0,0|2,0,1]=4 65 B6R1.2 Cc1cc[nH]c1 5MP [0,0,0,1,0,0|1,0,1]=3 66 B6R1.2 Cn1cc[nH+]c1 1MZ [0,0,0,1,0,0|2,0,1]=4 67 B6R1.2 Cn1cccc1 MR3 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.2 c1cn[nH]c1N 3AX [0,0,0,1,0,0|3,0,0]=4 69 B3R0.1 C(=C/Br)/Br CB0 [2,0,0,0,0,0|2,0,0]=4 70 B3R0.1 C(=CS)N TEE [2,0,0,0,0,0|1,1,0]=4 71 B3R0.1 C(=O)C=O GXT [2,0,0,0,0,0|1,0,0]=3 72 B3R0.1 C(C=O)N GLZ [2,0,0,0,0,0|1,0,1]=4 73 B3R0.1 C=CC#N 6AC [2,0,0,0,0,0|1,0,1]=4 74 B3R0.1 C=CCN AYE [2,0,0,0,0,0|1,0,1]=4 75 B3R0.1 C=CCO 5VQ [2,0,0,0,0,0|0,0,2]=4 76 B3R0.1 CCC=O CBG [2,0,0,0,0,0|0,0,1]=3 77 B3R0.1 CCC=O PNL [2,0,0,0,0,0|0,0,1]=3 78 B3R0.1 CCN=O NOE [2,0,0,0,0,0|1,0,1]=4 79 B3R0.1 CNC=S MTF [2,0,0,0,0,0|1,1,0]=4 80 B3R0.1 C\C=C/N AKK [2,0,0,0,0,0|1,0,0]=3 81 B3R0.1 C\C=N\O AXO [2,0,0,0,0,0|1,0,1]=4 82 B3R0.2 BN(C)C 7BZ [2,0,0,0,0,0|2,0,0]=4 83 B3R0.2 C(=O)(N)N URE [2,0,0,0,0,0|2,0,0]=4 84 B3R0.2 C(=O)(N)O OUT [2,0,0,0,0,0|2,0,0]=4 85 B3R0.2 C(=O)(O)[O-] BCT [2,0,0,0,0,0|2,0,0]=4 86 B3R0.2 C(=O)([O-])[O-] CO3 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.2 CC(=C)C MEB [2,0,0,0,0,0|0,0,0]=2 88 B3R0.2 CC(=O)C ACN [2,0,0,0,0,0|0,0,0]=2 89 B3R0.2 CC(=O)N ACM [2,0,0,0,0,0|1,0,0]=3 90 B3R0.2 CC(=O)N CNM [2,0,0,0,0,0|1,0,0]=3 91 B3R0.2 CC(=O)O ACY [2,0,0,0,0,0|1,0,0]=3 92 B3R0.2 CC(=O)O CBM [2,0,0,0,0,0|1,0,0]=3 93 B3R0.2 CC(=O)O CM [2,0,0,0,0,0|1,0,0]=3 94 B3R0.2 CC(=O)[O-] ACT [2,0,0,0,0,0|1,0,0]=3 95 B3R0.2 CC(C)O IOH [2,0,0,0,0,0|0,0,2]=4 96 B3R0.2 CC(C)O IPA [2,0,0,0,0,0|0,0,2]=4 97 B3R0.2 CN(C)C KEN [2,0,0,0,0,0|1,0,1]=4 98 B3R0.2 CS(=O)C DMS [2,0,0,0,0,0|1,0,0]=3 99 B3R0.2 C[P@H](=O)O MPS [2,0,0,0,0,0|2,0,0]=4 100 B3R0.2 C[P@H](=O)O SOM [2,0,0,0,0,0|2,0,0]=4 101 B3R0.2 C[P@H](=O)[O-] VXA [2,0,0,0,0,0|2,0,0]=4 102 B3R0.2 C[Pb+](C)C PBM [2,0,0,0,0,0|1,0,1]=4 103 B5R0.3 C(C(C=O)O)O GXV [1,1,0,0,0,0|1,0,1]=4 104 B5R0.3 C([C@H](C=O)O)O 3GR [1,1,0,0,0,0|1,0,1]=4 105 B5R0.5 C(=O)(C(=O)O)N OXM [1,1,0,0,0,0|2,0,0]=4 106 B5R0.5 C(=O)(C(=O)O)O OXD [1,1,0,0,0,0|2,0,0]=4 107 B5R0.5 C(=O)(C(=O)[O-])[O-] OXL [1,1,0,0,0,0|2,0,0]=4 108 B5R0.5 C=C(C(=O)N)N PYT [1,1,0,0,0,0|1,0,1]=4 109 B5R0.5 C=C(C(=O)O)N DHA [1,1,0,0,0,0|1,0,1]=4 110 B5R0.5 CC(=O)C(=O)N PYM [1,1,0,0,0,0|1,0,0]=3 111 B5R0.5 CC(=O)C(=O)O PYR [1,1,0,0,0,0|1,0,0]=3 112 B5R0.5 CC(=O)N(C)C 5Y9 [1,1,0,0,0,0|1,0,0]=3 113 B5R0.5 CC(=[NH2+])C(=O)[O-] NAK [1,1,0,0,0,0|1,0,0]=3 114 B5R0.5 CC(C)C(=O)N IBO [1,1,0,0,0,0|0,0,1]=3 115 B5R0.5 CC(C)C(=O)O ALQ [1,1,0,0,0,0|0,0,1]=3 116 B5R0.5 CC(C)C(=O)O ISB [1,1,0,0,0,0|0,0,1]=3 117 B5R0.5 CC(C)[N+](=O)[O-] NIS [1,1,0,0,0,0|1,0,1]=4 118 B5R0.5 C[C@@H](C(=O)C)N ALM [1,1,0,0,0,0|1,0,1]=4 119 B5R0.5 C[C@@H](C(=O)C)O HBS [1,1,0,0,0,0|1,0,1]=4 120 B5R0.5 C[C@@H](C(=O)N)N 66N [1,1,0,0,0,0|1,0,1]=4 121 B5R0.5 C[C@@H](C(=O)O)Cl CNR [1,1,0,0,0,0|1,0,1]=4 122 B5R0.5 C[C@@H](C(=O)O)N ALA [1,1,0,0,0,0|1,0,1]=4 123 B5R0.5 C[C@@H](C(=O)O)N ALA_LFOH [1,1,0,0,0,0|1,0,1]=4 124 B5R0.5 C[C@@H](C(=O)O)O 2OP [1,1,0,0,0,0|1,0,1]=4 125 B5R0.5 C[C@@H](C(=O)O)[NH-] ALA_LEO2H [1,1,0,0,0,0|1,0,1]=4 126 B5R0.5 C[C@@H](C(=O)[O-])[NH-] ALA_LEO2 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.5 C[C@@H](C(=O)[O-])[NH3+] ALA_LFZW [1,1,0,0,0,0|1,0,1]=4 128 B5R0.5 C[C@H](C(=O)C)O HBR [1,1,0,0,0,0|1,0,1]=4 129 B5R0.5 C[C@H](C(=O)O)F 4LT [1,1,0,0,0,0|1,0,1]=4 130 B5R0.5 C[C@H](C(=O)O)N DAL [1,1,0,0,0,0|1,0,1]=4 131 B5R0.5 C[C@H](C(=O)O)O DLA [1,1,0,0,0,0|1,0,1]=4 132 B5R0.5 C[C@H](C(=O)O)O LAC [1,1,0,0,0,0|1,0,1]=4 133 B5R0.2 C(=CC=O)C=O 2FU [1,1,0,0,0,0|0,0,1]=3 134 B5R0.2 C(CCl)NC=O CEC [1,1,0,0,0,0|1,0,1]=4 135 B5R0.2 CCCCC=O PTL [1,1,0,0,0,0|0,0,2]=4 136 B7R0.2 CC(C)C[C@@H](C=O)N LCZ [0,2,0,0,0,0|0,0,2]=4 137 B7R0.9 CC(C)(C)CC(=O)O DTG [0,2,0,0,0,0|0,0,2]=4 138 B7R0.9 CC(C)(C)NC(=O)O TBB [0,2,0,0,0,0|1,0,1]=4 139 B7R0.9 CC(C)(C)OC(=O)O BOC [0,2,0,0,0,0|1,0,1]=4 140 B7R0.9 CC(C)(C)OC(=O)O OTB [0,2,0,0,0,0|1,0,1]=4 141 B7R0.9 C[N+](C)(C)CC(=O)O BET [0,2,0,0,0,0|1,0,1]=4 142 B7R0.16 C(=O)(C(=O)O)C(=O)O MAK [0,2,0,0,0,0|2,0,0]=4 143 B7R0.16 CC(=O)[C@@H](C(=O)O)N AKB [0,2,0,0,0,0|1,0,1]=4 144 B7R0.16 CC(C)C(=O)C(=O)O KIV [0,2,0,0,0,0|0,0,1]=3 145 B7R0.16 CC(C)[C@@H](C(=O)C)N VAF [0,2,0,0,0,0|0,0,2]=4 146 B7R0.16 CC(C)[C@@H](C(=O)N)N VLM [0,2,0,0,0,0|0,0,2]=4 147 B7R0.16 CC(C)[C@@H](C(=O)O)N VAL [0,2,0,0,0,0|0,0,2]=4 148 B7R0.16 CC(C)[C@@H](C(=O)O)N VAL_LFOH [0,2,0,0,0,0|0,0,2]=4 149 B7R0.16 CC(C)[C@@H](C(=O)O)O LHV [0,2,0,0,0,0|0,0,2]=4 150 B7R0.16 CC(C)[C@@H](C(=O)O)[NH-] VAL_LEO2H [0,2,0,0,0,0|0,0,2]=4 151 B7R0.16 CC(C)[C@@H](C(=O)[O-])[NH-] VAL_LEO2 [0,2,0,0,0,0|0,0,2]=4 152 B7R0.16 CC(C)[C@@H](C(=O)[O-])[NH3+] VAL_LFZW [0,2,0,0,0,0|0,0,2]=4 153 B7R0.16 CC(C)[C@H](C(=O)O)N DVA [0,2,0,0,0,0|0,0,2]=4 154 B7R0.16 CC(C)[C@H](C(=O)O)O VAD [0,2,0,0,0,0|0,0,2]=4 155 B7R0.16 C[C@@H](C(=O)O)N(C)C LAL [0,2,0,0,0,0|1,0,1]=4 156 B7R0.16 C\C(=C(/C(=O)O)\N)\O MOZ [0,2,0,0,0,0|1,0,0]=3 157 B7R0.16 C\C(=C(/C(=O)O)\N)\S BB6 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.6 C(=C\C(=O)O)/C(=O)O FUM [0,2,0,0,0,0|2,0,0]=4 159 B7R0.6 C(=C\C(=O)O)\C(=O)O MAE [0,2,0,0,0,0|2,0,0]=4 160 B7R0.6 C(=C\C(=O)[O-])/C(=O)[O-] FMR [0,2,0,0,0,0|2,0,0]=4 161 B7R0.6 CC(=O)CCC(=O)O SHF [0,2,0,0,0,0|1,0,1]=4 162 B7R0.6 CC(=O)NCC(=O)O AAC [0,2,0,0,0,0|1,0,1]=4 163 B7R0.6 CC(C)CCC(=O)O 4MV [0,2,0,0,0,0|0,0,2]=4 164 B7R0.6 CC(C)COC(=O)O IBU [0,2,0,0,0,0|0,0,2]=4 165 B7R0.6 CC(C)NCC(=O)O IPG [0,2,0,0,0,0|0,0,2]=4 166 B7R0.6 CS(C)CCC(=O)O DQY [0,2,0,0,0,0|1,0,1]=4 167 B5R1.1 c1c[nH]nc1 PZO [1,0,0,1,0,0|2,0,0]=4 168 B7R1.1 c1cscc1CN BVC [0,1,0,1,0,0|0,1,1]=4 169 B7R1.2 C1C(=O)NC(=O)N1 HYN [0,1,0,1,0,0|2,0,0]=4 170 B7R1.2 C1CC(=O)CC1=O CEJ [0,1,0,1,0,0|1,0,1]=4 171 B7R1.2 Cc1c[nH+]c(s1)N 25T [0,1,0,1,0,0|2,0,0]=4 172 B7R1.2 Cc1cc(no1)N M3I [0,1,0,1,0,0|2,0,0]=4 173 B7R1.2 Cc1cc(on1)N MIO [0,1,0,1,0,0|1,0,1]=4 174 B7R1.2 Cc1csc(n1)N 24T [0,1,0,1,0,0|2,0,0]=4 175 B7R1.3 C1CC=CC(=O)C1 A2Q [0,1,0,1,0,0|2,0,0]=4 176 B7R1.3 Cc1ccccc1 MBN [0,1,0,1,0,0|1,0,1]=4 177 B7R1.3 Cc1cccnc1 3MP [0,1,0,1,0,0|1,0,1]=4 178 B7R1.3 Cc1ccnnc1 DKG [0,1,0,1,0,0|1,0,1]=4 179 B7R1.4 Cc1[nH+]ccn1C DMI [0,1,0,1,0,0|2,0,0]=4 180 B7R1.4 Cc1csc[n+]1C DTI [0,1,0,1,0,0|2,0,0]=4