0 B5R0.1 CC(C)CCN LEN [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(C)CCO IP3 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.1 CCOC(=O)C EEE [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 C[C@@H](CCO)O BU2 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 C[C@H](CC=O)O 5KO [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 C[C@H](CCO)O BU4 [0,0,0,0,0,0|2,0,2]=4 6 B4R0.1 C(=O)C(=O)O GLV [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CC(=C)C=C 61G [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 CC(=O)C=O PVL [1,0,0,0,0,0|1,0,1]=3 9 B4R0.1 CC(=O)OO F50 [1,0,0,0,0,0|1,0,2]=4 10 B4R0.1 CC(=O)O[Hg+] MAC [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 CC(C)C=O 5OZ [1,0,0,0,0,0|0,0,0]=1 12 B4R0.1 CC(C)CN IBN [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 CC=C(C)C 2MB [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC[C@H](C)O SBT [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CN(C)C=O DMF [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CN(C)[Zn]O DOZ [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C[C@@H](C=O)N 5XU [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 C[C@@H](CBr)O EBH [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C[C@@H](CCl)Cl CP2 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C[C@@H](CO)N 2A1 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 C[C@@H](CO)O PGO [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 C[C@@H](CO)O PGQ [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 C[C@@H]([C-]=O)[NH-] ALA_LL [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C[C@@H]([C-]=O)[NH3+] ALA_LSN3 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C[C@H](CBr)O 1BP [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C[C@H](CO)N 2A3 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 C[C@H](CO)O HP3 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 C[C@H](CO)O PGR [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@H](C[NH3+])O FOP [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 C(C=O)C=O MDD [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 C(CS)C=O MPR [1,0,0,0,0,0|2,0,0]=3 32 B4R0.2 C(O)OCO 21H [1,0,0,0,0,0|1,0,2]=4 33 B4R0.2 C/C=C/C=O CRD [1,0,0,0,0,0|1,0,1]=3 34 B4R0.2 CC/C=N\O PXO [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 CCCCBr BBU [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 CCCCC LNK [1,0,0,0,0,0|2,0,1]=4 37 B4R0.2 CCCCN LYT [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 CCCCO 1BO [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 CCC[N+]#[C-] NPN [1,0,0,0,0,0|3,0,0]=4 40 B4R0.2 CCOC=O ETO [1,0,0,0,0,0|0,0,0]=1 41 B4R0.2 CCOCC ETZ [1,0,0,0,0,0|1,0,1]=3 42 B4R0.2 CCOC[O-] EOM [1,0,0,0,0,0|0,0,2]=3 43 B6R0.1 CCS[C@H](C)SC 0AJ [0,1,0,0,0,0|1,1,1]=4 44 B6R0.2 CC(=O)CC(=O)C P2D [0,1,0,0,0,0|2,0,1]=4 45 B6R0.2 CC(=O)CC(=O)O AAE [0,1,0,0,0,0|2,0,1]=4 46 B6R0.2 CC(=O)CC(=O)O LIN [0,1,0,0,0,0|2,0,1]=4 47 B6R0.2 CC(C)CC(=O)O IVA [0,1,0,0,0,0|1,0,0]=2 48 B6R0.2 CC(C)C[C@@H](C)N 2LU [0,1,0,0,0,0|2,0,1]=4 49 B6R0.2 CC(C)SC(=N)N IPU [0,1,0,0,0,0|1,1,0]=3 50 B6R0.2 CN(C)CC(=O)O DMG [0,1,0,0,0,0|2,0,0]=3 51 B6R0.2 CS(C)CC(=O)O 313 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.2 C[C@@H](CC(=O)O)N B3A [0,1,0,0,0,0|2,0,0]=3 53 B6R0.2 C[C@@H](CC(=O)O)O 3HL [0,1,0,0,0,0|2,0,0]=3 54 B6R0.2 C[C@H](CC(=O)O)O 3HR [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 CC(C)[C@@H](CO)N VOL [0,1,0,0,0,0|1,0,2]=4 56 B6R0.3 CC(C)[C@@H]([C-]=O)[NH-] VAL_LL [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 CC(C)[C@@H]([C-]=O)[NH3+] VAL_LSN3 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.3 C[C@H]([C@@H]([C-]=O)[NH-])O THR_LL [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 C[C@H]([C@@H]([C-]=O)[NH-])[O-] THR_LL_DHG1 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.3 C[C@H]([C@@H]([C-]=O)[NH3+])O THR_LSN3 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 C[C@H]([C@@H]([C-]=O)[NH3+])[O-] THR_LSN3_DHG1 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.4 CC(C)CCC=O MOP [0,1,0,0,0,0|1,0,0]=2 63 B6R0.5 C(=O)OP(=O)(O)O XPO [0,1,0,0,0,0|3,0,0]=4 64 B6R0.5 CC(C)(C)CCN 2G3 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.5 CC(C)(C)CCO 33D [0,1,0,0,0,0|1,0,2]=4 66 B6R0.5 CC(C)(C)OC=O TBF [0,1,0,0,0,0|0,0,0]=1 67 B6R0.5 C[N+](C)(C)CC=O BTL [0,1,0,0,0,0|2,0,0]=3 68 B6R1.3 COCC1CC1 09U [0,0,0,1,0,0|3,0,0]=4 69 B3R0.1 C(=O)C=O GXT [2,0,0,0,0,0|1,0,1]=4 70 B3R0.1 C(C=O)N GLZ [2,0,0,0,0,0|1,0,0]=3 71 B3R0.1 C(N)[SH]=O OSM [2,0,0,0,0,0|1,1,0]=4 72 B3R0.1 C([C-]=O)[NH-] GLY_LL [2,0,0,0,0,0|1,0,1]=4 73 B3R0.1 C([C-]=O)[NH3+] GLY_LSN3 [2,0,0,0,0,0|1,0,1]=4 74 B3R0.1 C=CCN AYE [2,0,0,0,0,0|2,0,0]=4 75 B3R0.1 C=CCO 5VQ [2,0,0,0,0,0|2,0,0]=4 76 B3R0.1 CCC#N CNV [2,0,0,0,0,0|1,0,1]=4 77 B3R0.1 CCC=O CBG [2,0,0,0,0,0|0,0,0]=2 78 B3R0.1 CCC=O PNL [2,0,0,0,0,0|0,0,0]=2 79 B3R0.1 CCCBr 3BR [2,0,0,0,0,0|1,0,1]=4 80 B3R0.1 CCCC BUT [2,0,0,0,0,0|1,0,1]=4 81 B3R0.1 CCCC NBU [2,0,0,0,0,0|1,0,1]=4 82 B3R0.1 CCCC SBU [2,0,0,0,0,0|1,0,1]=4 83 B3R0.1 CCCN 3CN [2,0,0,0,0,0|1,0,1]=4 84 B3R0.1 CCCO POL [2,0,0,0,0,0|0,0,2]=4 85 B3R0.1 CCCS XL3 [2,0,0,0,0,0|0,1,1]=4 86 B3R0.1 CCN=O NOE [2,0,0,0,0,0|1,0,0]=3 87 B3R0.1 CCNC ETN [2,0,0,0,0,0|1,0,1]=4 88 B3R0.1 CCOC 2ME [2,0,0,0,0,0|0,0,1]=3 89 B3R0.1 CC[N+]#C ENC [2,0,0,0,0,0|1,0,1]=4 90 B3R0.1 CNC=S MTF [2,0,0,0,0,0|1,1,0]=4 91 B3R0.1 C\C=C/N AKK [2,0,0,0,0,0|1,0,1]=4 92 B3R0.1 N=C\CN AEM [2,0,0,0,0,0|2,0,0]=4 93 B3R0.2 BN(C)C 7BZ [2,0,0,0,0,0|2,0,0]=4 94 B3R0.2 CC(=C)C MEB [2,0,0,0,0,0|0,0,1]=3 95 B3R0.2 CC(=O)C ACN [2,0,0,0,0,0|0,0,1]=3 96 B3R0.2 CC(=O)N ACM [2,0,0,0,0,0|1,0,1]=4 97 B3R0.2 CC(=O)N CNM [2,0,0,0,0,0|1,0,1]=4 98 B3R0.2 CC(=O)O ACY [2,0,0,0,0,0|1,0,1]=4 99 B3R0.2 CC(=O)O CBM [2,0,0,0,0,0|1,0,1]=4 100 B3R0.2 CC(=O)O CM [2,0,0,0,0,0|1,0,1]=4 101 B3R0.2 CC(=O)[O-] ACT [2,0,0,0,0,0|1,0,1]=4 102 B3R0.2 CC(C)O IOH [2,0,0,0,0,0|0,0,0]=2 103 B3R0.2 CC(C)O IPA [2,0,0,0,0,0|0,0,0]=2 104 B3R0.2 CN(C)C KEN [2,0,0,0,0,0|1,0,1]=4 105 B3R0.2 CS(=O)C DMS [2,0,0,0,0,0|1,0,0]=3 106 B3R0.2 C[P@H](=O)O MPS [2,0,0,0,0,0|2,0,0]=4 107 B3R0.2 C[P@H](=O)O SOM [2,0,0,0,0,0|2,0,0]=4 108 B3R0.2 C[P@H](=O)[O-] VXA [2,0,0,0,0,0|2,0,0]=4 109 B3R0.2 C[Pb+](C)C PBM [2,0,0,0,0,0|1,0,1]=4 110 B5R0.3 C(C(C=O)O)O GXV [1,1,0,0,0,0|1,0,0]=3 111 B5R0.3 C([C@@H]([C-]=O)[NH-])O SER_LL [1,1,0,0,0,0|1,0,1]=4 112 B5R0.3 C([C@@H]([C-]=O)[NH-])S CYS_LL [1,1,0,0,0,0|1,0,1]=4 113 B5R0.3 C([C@@H]([C-]=O)[NH-])[O-] SER_LL_DHG [1,1,0,0,0,0|1,0,1]=4 114 B5R0.3 C([C@@H]([C-]=O)[NH-])[S-] CYS_LL_DHG [1,1,0,0,0,0|1,0,1]=4 115 B5R0.3 C([C@@H]([C-]=O)[NH3+])O SER_LSN3 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.3 C([C@@H]([C-]=O)[NH3+])S CYS_LSN3 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.3 C([C@@H]([C-]=O)[NH3+])[O-] SER_LSN3_DHG [1,1,0,0,0,0|1,0,1]=4 118 B5R0.3 C([C@@H]([C-]=O)[NH3+])[S-] CYS_LSN3_DHG [1,1,0,0,0,0|1,0,1]=4 119 B5R0.3 C([C@H](C=O)O)O 3GR [1,1,0,0,0,0|1,0,0]=3 120 B5R0.3 CC[C@H](C)CN DCI [1,1,0,0,0,0|1,0,1]=4 121 B5R0.3 CC[C@H](C)CN MBA [1,1,0,0,0,0|1,0,1]=4 122 B5R0.4 C(=O)C(Cl)(Cl)Cl CLX [1,1,0,0,0,0|2,0,0]=4 123 B5R0.4 CC(C)(C#N)O CNH [1,1,0,0,0,0|1,0,1]=4 124 B5R0.4 CC(C)(C)C#N TAN [1,1,0,0,0,0|1,0,1]=4 125 B5R0.4 CC(C)(C)CN NPT [1,1,0,0,0,0|1,0,1]=4 126 B5R0.4 CC(C)(C)[N+]#[C-] TB0 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.4 CC(C)(CN)N 4G6 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.5 C(C(=O)O)(Cl)Cl TF4 [1,1,0,0,0,0|2,0,0]=4 129 B5R0.5 CC(=O)C(=O)N PYM [1,1,0,0,0,0|1,0,1]=4 130 B5R0.5 CC(=O)C(=O)O PYR [1,1,0,0,0,0|1,0,1]=4 131 B5R0.5 CC(=O)N(C)C 5Y9 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.5 CC(=[NH2+])C(=O)[O-] NAK [1,1,0,0,0,0|1,0,1]=4 133 B5R0.5 CC(C)C(=O)N IBO [1,1,0,0,0,0|0,0,0]=2 134 B5R0.5 CC(C)C(=O)O ALQ [1,1,0,0,0,0|0,0,0]=2 135 B5R0.5 CC(C)C(=O)O ISB [1,1,0,0,0,0|0,0,0]=2 136 B5R0.5 CC(C)[C@@H](C)N CDE [1,1,0,0,0,0|1,0,1]=4 137 B5R0.5 CC(C)[N+](=O)[O-] NIS [1,1,0,0,0,0|1,0,0]=3 138 B5R0.5 C[C@@H](C(=O)C)N ALM [1,1,0,0,0,0|1,0,0]=3 139 B5R0.5 C[C@@H](C(=O)C)O HBS [1,1,0,0,0,0|1,0,0]=3 140 B5R0.5 C[C@@H](C(=O)N)N 66N [1,1,0,0,0,0|1,0,0]=3 141 B5R0.5 C[C@@H](C(=O)O)Cl CNR [1,1,0,0,0,0|1,0,0]=3 142 B5R0.5 C[C@@H](C(=O)O)N ALA [1,1,0,0,0,0|1,0,0]=3 143 B5R0.5 C[C@@H](C(=O)O)N ALA_LFOH [1,1,0,0,0,0|1,0,0]=3 144 B5R0.5 C[C@@H](C(=O)O)O 2OP [1,1,0,0,0,0|1,0,0]=3 145 B5R0.5 C[C@@H](C(=O)O)[NH-] ALA_LEO2H [1,1,0,0,0,0|1,0,0]=3 146 B5R0.5 C[C@@H](C(=O)[O-])[NH-] ALA_LEO2 [1,1,0,0,0,0|1,0,0]=3 147 B5R0.5 C[C@@H](C(=O)[O-])[NH3+] ALA_LFZW [1,1,0,0,0,0|1,0,0]=3 148 B5R0.5 C[C@@H](C(=S)O)N ALT [1,1,0,0,0,0|1,0,1]=4 149 B5R0.5 C[C@H](C(=O)C)O HBR [1,1,0,0,0,0|1,0,0]=3 150 B5R0.5 C[C@H](C(=O)O)F 4LT [1,1,0,0,0,0|1,0,0]=3 151 B5R0.5 C[C@H](C(=O)O)N DAL [1,1,0,0,0,0|1,0,0]=3 152 B5R0.5 C[C@H](C(=O)O)O DLA [1,1,0,0,0,0|1,0,0]=3 153 B5R0.5 C[C@H](C(=O)O)O LAC [1,1,0,0,0,0|1,0,0]=3 154 B5R0.5 [C@H](C(=O)O)(N)O HGY [1,1,0,0,0,0|2,0,0]=4 155 B5R0.2 C(CCl)NC=O CEC [1,1,0,0,0,0|1,0,0]=3 156 B5R0.2 CCC/C=N\O BXO [1,1,0,0,0,0|1,0,1]=4 157 B5R0.2 CCCCC=O PTL [1,1,0,0,0,0|1,0,0]=3 158 B5R0.2 CCOCCO ETX [1,1,0,0,0,0|0,0,2]=4 159 B7R0.2 C([C@@H](CO)N)C(=O)O ASJ [0,2,0,0,0,0|2,0,0]=4 160 B7R0.2 C([C@H](CO)N)C(=O)O B3S [0,2,0,0,0,0|2,0,0]=4 161 B7R0.2 C([C@H](CS)N)C(=O)O BCX [0,2,0,0,0,0|2,0,0]=4 162 B7R0.2 CC(C)C[C@@H](C=O)N LCZ [0,2,0,0,0,0|1,0,0]=3 163 B7R0.2 CC(C)C[C@@H]([C-]=O)[NH-] LEU_LL [0,2,0,0,0,0|1,0,1]=4 164 B7R0.2 CC(C)C[C@@H]([C-]=O)[NH3+] LEU_LSN3 [0,2,0,0,0,0|1,0,1]=4 165 B7R0.2 CC(C)NC(=N)NO IHG [0,2,0,0,0,0|1,0,1]=4 166 B7R0.10 CC[C@H](C)[C@@H]([C-]=O)[NH-] ILE_LL [0,2,0,0,0,0|1,0,1]=4 167 B7R0.10 CC[C@H](C)[C@@H]([C-]=O)[NH3+] ILE_LSN3 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.9 CC(C)(C)CC(=O)O DTG [0,2,0,0,0,0|1,0,0]=3 169 B7R0.9 CC(C)(C)NC(=O)O TBB [0,2,0,0,0,0|1,0,0]=3 170 B7R0.9 CC(C)(C)OC(=O)O BOC [0,2,0,0,0,0|0,0,0]=2 171 B7R0.9 CC(C)(C)OC(=O)O OTB [0,2,0,0,0,0|0,0,0]=2 172 B7R0.9 CC(C)OP(=O)(O)O ISP [0,2,0,0,0,0|1,0,0]=3 173 B7R0.9 CC(C)OP(=O)(O)O MIP [0,2,0,0,0,0|1,0,0]=3 174 B7R0.9 C[N+](C)(C)CC(=O)O BET [0,2,0,0,0,0|2,0,0]=4 175 B7R0.16 CC(C)C(=O)C(=O)O KIV [0,2,0,0,0,0|1,0,0]=3 176 B7R0.16 CC(C)[C@@H](C(=O)C)N VAF [0,2,0,0,0,0|1,0,0]=3 177 B7R0.16 CC(C)[C@@H](C(=O)N)N VLM [0,2,0,0,0,0|1,0,0]=3 178 B7R0.16 CC(C)[C@@H](C(=O)O)N VAL [0,2,0,0,0,0|1,0,0]=3 179 B7R0.16 CC(C)[C@@H](C(=O)O)N VAL_LFOH [0,2,0,0,0,0|1,0,0]=3 180 B7R0.16 CC(C)[C@@H](C(=O)O)O LHV [0,2,0,0,0,0|1,0,0]=3 181 B7R0.16 CC(C)[C@@H](C(=O)O)[NH-] VAL_LEO2H [0,2,0,0,0,0|1,0,0]=3 182 B7R0.16 CC(C)[C@@H](C(=O)[O-])[NH-] VAL_LEO2 [0,2,0,0,0,0|1,0,0]=3 183 B7R0.16 CC(C)[C@@H](C(=O)[O-])[NH3+] VAL_LFZW [0,2,0,0,0,0|1,0,0]=3 184 B7R0.16 CC(C)[C@H](C(=O)O)N DVA [0,2,0,0,0,0|1,0,0]=3 185 B7R0.16 CC(C)[C@H](C(=O)O)O VAD [0,2,0,0,0,0|1,0,0]=3 186 B7R0.16 C[C@@H](C(=O)O)N(C)C LAL [0,2,0,0,0,0|2,0,0]=4 187 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O ALO [0,2,0,0,0,0|2,0,0]=4 188 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O DTH [0,2,0,0,0,0|2,0,0]=4 189 B7R0.16 C[C@H]([C@@H](C(=O)N)N)O 9AT [0,2,0,0,0,0|2,0,0]=4 190 B7R0.16 C[C@H]([C@@H](C(=O)O)N)N VLL [0,2,0,0,0,0|2,0,0]=4 191 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O THR [0,2,0,0,0,0|2,0,0]=4 192 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O THR_LFOH [0,2,0,0,0,0|2,0,0]=4 193 B7R0.16 C[C@H]([C@@H](C(=O)O)N)S CG6 [0,2,0,0,0,0|2,0,0]=4 194 B7R0.16 C[C@H]([C@@H](C(=O)O)N)[O-] THR_LFOH_DHG1 [0,2,0,0,0,0|2,0,0]=4 195 B7R0.16 C[C@H]([C@@H](C(=O)O)[NH-])O THR_LEO2H [0,2,0,0,0,0|2,0,0]=4 196 B7R0.16 C[C@H]([C@@H](C(=O)O)[NH-])[O-] THR_LEO2H_DHG1 [0,2,0,0,0,0|2,0,0]=4 197 B7R0.16 C[C@H]([C@@H](C(=O)[O-])[NH-])O THR_LEO2 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.16 C[C@H]([C@@H](C(=O)[O-])[NH-])[O-] THR_LEO2_DHG1 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.16 C[C@H]([C@@H](C(=O)[O-])[NH3+])O THR_LFZW [0,2,0,0,0,0|2,0,0]=4 200 B7R0.16 C[C@H]([C@@H](C(=O)[O-])[NH3+])[O-] THR_LFZW_DHG1 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.16 C[C@H]([C@H](C(=O)O)N)N VDL [0,2,0,0,0,0|2,0,0]=4 202 B7R0.16 C[C@H]([C@H](C(=O)O)N)O 2TL [0,2,0,0,0,0|2,0,0]=4 203 B7R0.6 CC(C)CCC(=O)O 4MV [0,2,0,0,0,0|1,0,0]=3 204 B7R0.6 CC(C)COC(=O)O IBU [0,2,0,0,0,0|0,0,0]=2 205 B7R0.6 CC(C)NCC(=O)O IPG [0,2,0,0,0,0|1,0,0]=3 206 B7R0.6 CS(C)CCC(=O)O DQY [0,2,0,0,0,0|2,0,0]=4 207 B7R0.6 C[C@@H](CCC(=O)O)N 0W6 [0,2,0,0,0,0|2,0,0]=4 208 B5R1.3 C1CC1CO 09V [1,0,0,1,0,0|0,0,2]=4 209 B5R1.1 C1CCOC1 FU1 [1,0,0,1,0,0|1,0,1]=4 210 B7R1.12 C[C@H]1[C@H](N1)C(=O)O 3K4 [0,1,0,1,0,0|2,0,0]=4