0 B5R0.1 CC(C)CCN LEN [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CC(C)CCO IP3 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.1 CC=CC(=O)O BEO [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CCCC(=O)C PNH [0,0,0,0,0,0|1,0,3]=4 4 B5R0.1 CCOC(=O)C EEE [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CSC[S@@](=O)C DSS [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 C[C@@H](CCO)O BU2 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 C[C@H](CC=O)O 5KO [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 C[C@H](CCO)O BU4 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 C=CC(=O)N 1HC [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 C=CC(=O)O AKR [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 CC(=C)C=C 61G [1,0,0,0,0,0|0,0,2]=3 12 B4R0.1 CC(=O)C=O PVL [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 CC(=O)NC NML [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 CC(C)C=O 5OZ [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CC(C)CN IBN [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CC=C(C)C 2MB [1,0,0,0,0,0|0,0,1]=2 17 B4R0.1 CC[C@H](C)O SBT [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CN(C)C=O DMF [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CN(C)[Zn]O DOZ [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 C[C@@H](C=O)N 5XU [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 C[C@@H](CBr)O EBH [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C[C@@H](CCl)Cl CP2 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 C[C@@H](CO)N 2A1 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 C[C@@H](CO)O PGO [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 C[C@@H](CO)O PGQ [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C[C@@H]([C-]=O)[NH-] ALA_LL [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 C[C@@H]([C-]=O)[NH3+] ALA_LSN3 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@H](CBr)O 1BP [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 C[C@H](CO)N 2A3 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C[C@H](CO)O HP3 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 C[C@H](CO)O PGR [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 C[C@H](C[NH3+])O FOP [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 C(CS)C=O MPR [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 C/C=C/C=O CRD [1,0,0,0,0,0|1,0,1]=3 35 B4R0.2 CC/C=N\O PXO [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 CCCCBr BBU [1,0,0,0,0,0|1,0,2]=4 37 B4R0.2 CCCCC LNK [1,0,0,0,0,0|0,0,2]=3 38 B4R0.2 CCCCN LYT [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 CCCCO 1BO [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 CCC[N+]#[C-] NPN [1,0,0,0,0,0|1,0,2]=4 41 B4R0.2 CCOC=O ETO [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 CCOCC ETZ [1,0,0,0,0,0|1,0,1]=3 43 B4R0.2 CCOC[O-] EOM [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 COCCO MXE [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 COCC[O-] MOE [1,0,0,0,0,0|2,0,1]=4 46 B6R0.1 CCC[C@@H](CO)O 1SP [0,1,0,0,0,0|1,0,2]=4 47 B6R0.1 CCS[C@H](C)SC 0AJ [0,1,0,0,0,0|1,0,1]=3 48 B6R0.1 C\C(=C\CO)\CO 6OM [0,1,0,0,0,0|1,0,2]=4 49 B6R0.2 CC(=O)CC(=O)C P2D [0,1,0,0,0,0|1,0,2]=4 50 B6R0.2 CC(C)CC(=O)O IVA [0,1,0,0,0,0|1,0,1]=3 51 B6R0.2 CC(C)C[C@@H](C)N 2LU [0,1,0,0,0,0|0,0,2]=3 52 B6R0.2 CC(C)SC(=N)N IPU [0,1,0,0,0,0|2,0,0]=3 53 B6R0.2 CN(C)CC(=O)O DMG [0,1,0,0,0,0|2,0,1]=4 54 B6R0.2 CS(C)CC(=O)O 313 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.2 C[C@@H](CC(=O)O)N B3A [0,1,0,0,0,0|2,0,1]=4 56 B6R0.2 C[C@@H](CC(=O)O)O 3HL [0,1,0,0,0,0|2,0,1]=4 57 B6R0.2 C[C@H](CC(=O)O)O 3HR [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 C/C=C(/C(=O)O)\N DBU [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 CC(C)[C@@H](CO)N VOL [0,1,0,0,0,0|1,0,2]=4 60 B6R0.3 CC(C)[C@@H]([C-]=O)[NH-] VAL_LL [0,1,0,0,0,0|1,0,2]=4 61 B6R0.3 CC(C)[C@@H]([C-]=O)[NH3+] VAL_LSN3 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.3 C[C@@H](C(=O)NC)N 0NC [0,1,0,0,0,0|2,0,0]=3 63 B6R0.3 C[C@@H](C(=O)NO)N HMA [0,1,0,0,0,0|3,0,0]=4 64 B6R0.3 C[C@@H](C(=O)OC)N MA [0,1,0,0,0,0|2,0,0]=3 65 B6R0.3 C\C=C(\C)/C(=O)O MB8 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.4 CC(C)CCC=O MOP [0,1,0,0,0,0|1,0,1]=3 67 B6R0.4 CN(C)CCCN DIB [0,1,0,0,0,0|1,0,2]=4 68 B6R0.5 CC(C)(C)CCN 2G3 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.5 CC(C)(C)CCO 33D [0,1,0,0,0,0|1,0,2]=4 70 B6R0.5 CC(C)(C)OC=O TBF [0,1,0,0,0,0|2,0,0]=3 71 B6R0.5 C[N+](C)(C)CC=O BTL [0,1,0,0,0,0|2,0,1]=4 72 B6R1.2 C1CCC(C1)N 1CB [0,0,0,1,0,0|1,0,2]=4 73 B6R1.2 C1CCC(C1)O YEG [0,0,0,1,0,0|1,0,2]=4 74 B6R1.2 C1CNC[C@@H]1N 04S [0,0,0,1,0,0|2,0,1]=4 75 B6R1.2 C1CNC[C@H]1O 6SP [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 C[n+]1ccsc1 3MT [0,0,0,1,0,0|2,0,1]=4 77 B6R1.2 Cc1cc[nH]c1 5MP [0,0,0,1,0,0|1,0,2]=4 78 B6R1.2 Cn1cc[nH+]c1 1MZ [0,0,0,1,0,0|2,0,1]=4 79 B6R1.2 Cn1cccc1 MR3 [0,0,0,1,0,0|1,0,2]=4 80 B6R1.3 COCC1CC1 09U [0,0,0,1,0,0|1,0,1]=3 81 B3R0.1 C(=C/Br)/Br CB0 [2,0,0,0,0,0|2,0,0]=4 82 B3R0.1 C(=CS)N TEE [2,0,0,0,0,0|2,0,0]=4 83 B3R0.1 C(=O)C=O GXT [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 C(C=O)N GLZ [2,0,0,0,0,0|2,0,0]=4 85 B3R0.1 C=CC#N 6AC [2,0,0,0,0,0|1,0,1]=4 86 B3R0.1 C=CCN AYE [2,0,0,0,0,0|1,0,0]=3 87 B3R0.1 C=CCO 5VQ [2,0,0,0,0,0|1,0,0]=3 88 B3R0.1 CCC#N CNV [2,0,0,0,0,0|1,0,1]=4 89 B3R0.1 CCC=O CBG [2,0,0,0,0,0|1,0,0]=3 90 B3R0.1 CCC=O PNL [2,0,0,0,0,0|1,0,0]=3 91 B3R0.1 CCCBr 3BR [2,0,0,0,0,0|1,0,1]=4 92 B3R0.1 CCCC BUT [2,0,0,0,0,0|0,0,1]=3 93 B3R0.1 CCCC NBU [2,0,0,0,0,0|0,0,1]=3 94 B3R0.1 CCCC SBU [2,0,0,0,0,0|0,0,1]=3 95 B3R0.1 CCCN 3CN [2,0,0,0,0,0|1,0,1]=4 96 B3R0.1 CCCO POL [2,0,0,0,0,0|1,0,1]=4 97 B3R0.1 CCCS XL3 [2,0,0,0,0,0|1,0,1]=4 98 B3R0.1 CCN=O NOE [2,0,0,0,0,0|2,0,0]=4 99 B3R0.1 CCNC ETN [2,0,0,0,0,0|1,0,0]=3 100 B3R0.1 CCOC 2ME [2,0,0,0,0,0|1,0,0]=3 101 B3R0.1 CC[N+]#C ENC [2,0,0,0,0,0|1,0,1]=4 102 B3R0.1 CNC=S MTF [2,0,0,0,0,0|2,0,0]=4 103 B3R0.1 C\C=C/N AKK [2,0,0,0,0,0|1,0,0]=3 104 B3R0.1 C\C=N\O AXO [2,0,0,0,0,0|2,0,0]=4 105 B3R0.1 N=C\CN AEM [2,0,0,0,0,0|2,0,0]=4 106 B3R0.2 BN(C)C 7BZ [2,0,0,0,0,0|2,0,0]=4 107 B3R0.2 CC(=C)C MEB [2,0,0,0,0,0|0,0,1]=3 108 B3R0.2 CC(=O)C ACN [2,0,0,0,0,0|1,0,1]=4 109 B3R0.2 CC(C)O IOH [2,0,0,0,0,0|1,0,0]=3 110 B3R0.2 CC(C)O IPA [2,0,0,0,0,0|1,0,0]=3 111 B3R0.2 CN(C)C KEN [2,0,0,0,0,0|1,0,0]=3 112 B3R0.2 CS(=O)C DMS [2,0,0,0,0,0|2,0,0]=4 113 B3R0.2 C[Pb+](C)C PBM [2,0,0,0,0,0|1,0,0]=3 114 B5R0.3 C(C(C=O)O)O GXV [1,1,0,0,0,0|2,0,0]=4 115 B5R0.3 C([C@H](C=O)O)O 3GR [1,1,0,0,0,0|2,0,0]=4 116 B5R0.3 CCC(CC)N D0M [1,1,0,0,0,0|1,0,1]=4 117 B5R0.3 CC[C@H](C)CN DCI [1,1,0,0,0,0|0,0,1]=3 118 B5R0.3 CC[C@H](C)CN MBA [1,1,0,0,0,0|0,0,1]=3 119 B5R0.4 CC(C)(C#N)O CNH [1,1,0,0,0,0|1,0,1]=4 120 B5R0.4 CC(C)(C)C#N TAN [1,1,0,0,0,0|1,0,1]=4 121 B5R0.4 CC(C)(C)CN NPT [1,1,0,0,0,0|1,0,1]=4 122 B5R0.4 CC(C)(C)[N+]#[C-] TB0 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.4 CC(C)(CN)N 4G6 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.4 CC[Si](C)(C)C CEQ [1,1,0,0,0,0|0,1,1]=4 125 B5R0.5 CC(=O)N(C)C 5Y9 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.5 CC(C)C(=O)N IBO [1,1,0,0,0,0|1,0,0]=3 127 B5R0.5 CC(C)C(=O)O ALQ [1,1,0,0,0,0|1,0,0]=3 128 B5R0.5 CC(C)C(=O)O ISB [1,1,0,0,0,0|1,0,0]=3 129 B5R0.5 CC(C)[C@@H](C)N CDE [1,1,0,0,0,0|0,0,1]=3 130 B5R0.5 CC(C)[N+](=O)[O-] NIS [1,1,0,0,0,0|2,0,0]=4 131 B5R0.5 C[C@@H](C(=O)C)N ALM [1,1,0,0,0,0|1,0,0]=3 132 B5R0.5 C[C@@H](C(=O)C)O HBS [1,1,0,0,0,0|1,0,0]=3 133 B5R0.5 C[C@@H](C(=O)N)N 66N [1,1,0,0,0,0|2,0,0]=4 134 B5R0.5 C[C@@H](C(=O)O)Cl CNR [1,1,0,0,0,0|2,0,0]=4 135 B5R0.5 C[C@@H](C(=O)O)N ALA [1,1,0,0,0,0|2,0,0]=4 136 B5R0.5 C[C@@H](C(=O)O)N ALA_LFOH [1,1,0,0,0,0|2,0,0]=4 137 B5R0.5 C[C@@H](C(=O)O)O 2OP [1,1,0,0,0,0|2,0,0]=4 138 B5R0.5 C[C@@H](C(=O)O)[NH-] ALA_LEO2H [1,1,0,0,0,0|2,0,0]=4 139 B5R0.5 C[C@@H](C(=O)[O-])[NH-] ALA_LEO2 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.5 C[C@@H](C(=O)[O-])[NH3+] ALA_LFZW [1,1,0,0,0,0|2,0,0]=4 141 B5R0.5 C[C@@H](C(=S)O)N ALT [1,1,0,0,0,0|2,0,0]=4 142 B5R0.5 C[C@@H]([C@H](C)O)O BUD [1,1,0,0,0,0|1,0,1]=4 143 B5R0.5 C[C@H](C(=O)C)O HBR [1,1,0,0,0,0|1,0,0]=3 144 B5R0.5 C[C@H](C(=O)O)F 4LT [1,1,0,0,0,0|2,0,0]=4 145 B5R0.5 C[C@H](C(=O)O)N DAL [1,1,0,0,0,0|2,0,0]=4 146 B5R0.5 C[C@H](C(=O)O)O DLA [1,1,0,0,0,0|2,0,0]=4 147 B5R0.5 C[C@H](C(=O)O)O LAC [1,1,0,0,0,0|2,0,0]=4 148 B5R0.5 C[C@H]([C@@H](C)O)O BU3 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.5 C[C@H]([C@H](C)O)O BU9 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.2 C(CCl)NC=O CEC [1,1,0,0,0,0|2,0,0]=4 151 B5R0.2 CCC/C=N\O BXO [1,1,0,0,0,0|1,0,1]=4 152 B5R0.2 CCCCC=O PTL [1,1,0,0,0,0|1,0,1]=4 153 B5R0.2 CCCCCBr 5BR [1,1,0,0,0,0|0,0,2]=4 154 B5R0.2 CCCCCC HEX [1,1,0,0,0,0|0,0,2]=4 155 B5R0.2 CCCCCCl 7CL [1,1,0,0,0,0|0,0,2]=4 156 B5R0.2 CCCCCN AML [1,1,0,0,0,0|0,0,2]=4 157 B5R0.2 CCCCCO PE9 [1,1,0,0,0,0|0,0,2]=4 158 B5R0.2 CCOCCO ETX [1,1,0,0,0,0|1,0,1]=4 159 B5R0.2 CNCCCN N3D [1,1,0,0,0,0|1,0,1]=4 160 B5R0.2 COCCOC DXE [1,1,0,0,0,0|1,0,1]=4 161 B7R0.2 CC(C)C[C@@H](C=O)N LCZ [0,2,0,0,0,0|1,0,1]=4 162 B7R0.2 CC(C)C[C@@H](CO)N DCL [0,2,0,0,0,0|0,0,2]=4 163 B7R0.2 CC(C)NC(=N)NO IHG [0,2,0,0,0,0|2,0,0]=4 164 B7R0.10 C=CC(=O)[C@H](CO)N KIK [0,2,0,0,0,0|1,0,1]=4 165 B7R0.10 COC(=O)[C@H](CO)N 5R5 [0,2,0,0,0,0|2,0,0]=4 166 B7R0.10 COC(=O)[C@H](CS)N CMT [0,2,0,0,0,0|2,0,0]=4 167 B7R0.9 CC(C)(C)CC(=O)O DTG [0,2,0,0,0,0|1,0,1]=4 168 B7R0.9 CC(C)(C)NC(=O)O TBB [0,2,0,0,0,0|2,0,0]=4 169 B7R0.9 CC(C)(C)OC(=O)O BOC [0,2,0,0,0,0|2,0,0]=4 170 B7R0.9 CC(C)(C)OC(=O)O OTB [0,2,0,0,0,0|2,0,0]=4 171 B7R0.9 C[C@@H](CC(C)(C)O)O MPD [0,2,0,0,0,0|0,0,2]=4 172 B7R0.9 C[C@H](CC(C)(C)O)O MRD [0,2,0,0,0,0|0,0,2]=4 173 B7R0.16 CC(C)C(=O)C(=O)O KIV [0,2,0,0,0,0|1,0,0]=3 174 B7R0.16 CC(C)[C@@H](C(=O)C)N VAF [0,2,0,0,0,0|0,0,1]=3 175 B7R0.16 CC(C)[C@@H](C(=O)N)N VLM [0,2,0,0,0,0|1,0,1]=4 176 B7R0.16 CC(C)[C@@H](C(=O)O)N VAL [0,2,0,0,0,0|1,0,1]=4 177 B7R0.16 CC(C)[C@@H](C(=O)O)N VAL_LFOH [0,2,0,0,0,0|1,0,1]=4 178 B7R0.16 CC(C)[C@@H](C(=O)O)O LHV [0,2,0,0,0,0|1,0,1]=4 179 B7R0.16 CC(C)[C@@H](C(=O)O)[NH-] VAL_LEO2H [0,2,0,0,0,0|1,0,1]=4 180 B7R0.16 CC(C)[C@@H](C(=O)[O-])[NH-] VAL_LEO2 [0,2,0,0,0,0|1,0,1]=4 181 B7R0.16 CC(C)[C@@H](C(=O)[O-])[NH3+] VAL_LFZW [0,2,0,0,0,0|1,0,1]=4 182 B7R0.16 CC(C)[C@H](C(=O)O)N DVA [0,2,0,0,0,0|1,0,1]=4 183 B7R0.16 CC(C)[C@H](C(=O)O)O VAD [0,2,0,0,0,0|1,0,1]=4 184 B7R0.14 CC(C)(C)C(=O)NC BAE [0,2,0,0,0,0|1,0,0]=3 185 B7R0.6 CC(C)CCC(=O)O 4MV [0,2,0,0,0,0|1,0,1]=4 186 B7R0.6 CC(C)COC(=O)O IBU [0,2,0,0,0,0|1,0,1]=4 187 B7R0.6 CC(C)NCC(=O)O IPG [0,2,0,0,0,0|1,0,1]=4 188 B5R1.3 C1CC1CO 09V [1,0,0,1,0,0|1,0,1]=4 189 B5R1.1 C1CCNC1 VES [1,0,0,1,0,0|1,0,1]=4 190 B5R1.1 C1CCOC1 FU1 [1,0,0,1,0,0|1,0,1]=4 191 B7R1.1 C1C[C@H](NC1)CN P2Y [0,1,0,1,0,0|1,0,1]=4 192 B7R1.3 C1CC=CC(=O)C1 A2Q [0,1,0,1,0,0|1,0,1]=4 193 B7R1.3 C1C[C@H](CN=C1)N XBB [0,1,0,1,0,0|1,0,1]=4 194 B7R1.4 C1COC(=O)[C@H]1N HSL [0,1,0,1,0,0|2,0,0]=4 195 B7R1.4 CN1CCCC1=O MB3 [0,1,0,1,0,0|1,0,1]=4 196 B7R1.4 CN1CCOC1=O 3MO [0,1,0,1,0,0|2,0,0]=4 197 B7R1.4 Cc1[nH+]ccn1C DMI [0,1,0,1,0,0|2,0,0]=4