0 B5R0.3 C=C(CCl)CCl C19303 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 C=C[C@H](N)CO A18275 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CC(CN)CO A15437 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.3 COC(=O)CN G18901 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 ClCC(Br)CBr D10531 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.3 NC[C@@H](O)CO A4797 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.3 NC[C@H](O)CO P6783 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.3 NC[C@H](O)CO P6783 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.3 OC[C@@H](O)CCl C4763 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.3 OC[C@@H](O)CCl C4763 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.3 OC[C@H](O)CCl C4762 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.3 OC[C@H](O)CCl C4762 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.1 CC(N)=NN A13105 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CSC(=N)N M13864 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 N=C(N)CF F14053 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 N=C(N)CN A17678 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|1,0,0]=2 39 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.2 NNCCO H13045 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.1 C=CC(O)CCN A15818 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.1 CCOC(=O)CN A14488 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.1 CCO\C(C)=N/O H17707 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.1 CNCC(=O)OC M5408 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|1,0,0]=2 49 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 CCC(C)C(=N)N M13845 [0,1,0,0,0,0|0,0,1]=2 56 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|1,0,1]=3 60 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.8 C#CC(C)(N)CC A18277 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.8 C#CC(C)(N)CC A18277 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.8 C=CC(C)(O)CN A15003 [0,1,0,0,0,0|0,0,2]=3 67 B6R0.8 C=CC(C)(O)CN A15003 [0,1,0,0,0,0|0,0,2]=3 68 B6R0.8 CCC(C)(O)CN A14285 [0,1,0,0,0,0|0,0,0]=1 69 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|0,0,0]=1 70 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|2,0,0]=3 71 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|2,0,0]=3 72 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|1,0,0]=2 73 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|1,0,0]=2 74 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|1,0,0]=2 75 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|1,0,0]=2 76 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|1,0,0]=2 79 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|1,0,0]=2 80 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,0,0]=2 82 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,0,0]=2 83 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|1,0,0]=2 84 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|2,0,0]=3 85 B6R1.4 CN1CCC1N A18235 [0,0,0,1,0,0|1,0,0]=2 86 B6R1.6 COC1CNC1 M19138 [0,0,0,1,0,0|1,0,0]=2 87 B6R1.6 N#CC1CNC1 A18238 [0,0,0,1,0,0|1,0,1]=3 88 B6R1.6 OCC1CNC1 A19210 [0,0,0,1,0,0|1,0,0]=2 89 B6R1.6 OC[C@@H]1CCN1 A19140 [0,0,0,1,0,0|2,0,0]=3 90 B6R1.7 N#CC1(N)CC1 A6850 [0,0,0,1,0,0|1,0,2]=4 91 B6R1.7 NC1(CO)CC1 A7278 [0,0,0,1,0,0|2,0,0]=3 92 B6R1.7 NC1(CO)CC1 F06470 [0,0,0,1,0,0|2,0,0]=3 93 B6R1.7 NC1(CO)CC1 F06470 [0,0,0,1,0,0|2,0,0]=3 94 B6R1.7 NCC1(O)CC1 A07277 [0,0,0,1,0,0|1,0,0]=2 95 B6R1.7 NCC1(O)CC1 A07277 [0,0,0,1,0,0|1,0,0]=2 96 B3R0.1 C#CCN P12530 [2,0,0,0,0,0|0,0,2]=4 97 B3R0.1 C#CCN P12531 [2,0,0,0,0,0|0,0,2]=4 98 B3R0.2 CC(=N)N A12781 [2,0,0,0,0,0|1,0,1]=4 99 B5R0.1 CCC[C@H](C)O P4807 [1,1,0,0,0,0|1,0,0]=3 100 B5R0.1 COCC(=N)N M13846 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 COC[C@@H](C)O M5850 [1,1,0,0,0,0|1,0,0]=3 102 B5R0.1 COC[C@H](C)O M5856 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.1 CSCC(=N)N M13847 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.4 C[Si](C)(C)CCl C16837 [1,1,0,0,0,0|1,1,0]=4 105 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.5 CC(C)C(=N)N M12995 [1,1,0,0,0,0|0,0,1]=3 107 B5R0.5 CC(C)C(N)=O I11048 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.5 CC(O)C(=N)N H13779 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.5 CN(C)C(=N)N D13765 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.5 C[C@@H](O)C(=N)N H16733 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.5 C[C@H](N)C(N)=O A6327 [1,1,0,0,0,0|1,0,1]=4 113 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|0,0,0]=2 114 B5R0.2 N#CCCNN C12725 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.2 NCCCCO A18122 [1,1,0,0,0,0|0,0,0]=2 116 B5R0.2 OCCCCBr B18469 [1,1,0,0,0,0|1,0,0]=3 117 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|1,0,0]=3 122 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.3 CCCCC(O)CN A13447 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.3 CCOCC(O)CN A15120 [0,2,0,0,0,0|1,0,0]=3 126 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.5 C=CCC(C)C(=N)N M16881 [0,2,0,0,0,0|0,0,2]=4 129 B7R0.7 CN(CCCl)CCCl M19067 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.7 COCC(Cl)COC C16846 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.7 COCC(N)COC A13333 [0,2,0,0,0,0|2,0,0]=4 132 B7R0.7 COCC(O)COC D12731 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.10 CC(CCl)\C(N)=N/O C13725 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.10 OCC(Br)C(Br)CO D1412 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.10 OC[C@H](O)[C@H](O)CO E19244 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.13 CCC(C)(O)C(=O)O H0152 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.13 CC[C@@](C)(N)C(=O)O A16690 [0,2,0,0,0,0|1,0,1]=4 138 B7R0.14 CC(C)(C)C(O)CN A14344 [0,2,0,0,0,0|1,0,0]=3 139 B7R0.14 NC[C@H](O)C(F)(F)F A14116 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.15 CCN(CC)C(=N)N D13766 [0,2,0,0,0,0|1,0,1]=4 141 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,0]=3 142 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|1,0,0]=3 143 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|1,0,0]=3 144 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|0,0,0]=2 145 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|1,0,0]=3 146 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|1,0,1]=4 147 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,1]=4 148 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,0,0]=3 149 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|1,0,0]=3 150 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|2,0,0]=4 151 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|2,0,0]=4 152 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|2,0,0]=4 153 B5R1.3 N#CC1CC1 C0232 [1,0,0,1,0,0|0,0,2]=4 154 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|0,0,0]=2 155 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|0,0,0]=2 156 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|2,0,0]=4 157 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|2,0,0]=4 158 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|2,0,0]=4 159 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,0,0]=3 160 B5R1.1 C1=CCNC1 P12964 [1,0,0,1,0,0|0,0,2]=4 161 B7R1.1 BrCC1CCCC1 B18461 [0,1,0,1,0,0|1,0,0]=3 162 B7R1.1 CCC1CCCN1 E15991 [0,1,0,1,0,0|1,0,0]=3 163 B7R1.1 NCC1CCNC1 P13897 [0,1,0,1,0,0|0,0,0]=2 164 B7R1.1 NC[C@H]1CCCO1 T11002 [0,1,0,1,0,0|0,0,0]=2 165 B7R1.1 OC[C@@H]1CCCN1 P2200 [0,1,0,1,0,0|1,0,0]=3 166 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|1,0,0]=3 167 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|1,0,0]=3 168 B7R1.2 CN1CCC(O)C1 P6737 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,1,0,1,0,0|1,0,0]=3 170 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.3 BrC1CCCCN1 B7610 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.3 BrC1CCCNC1 B7611 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.3 CC1CCCCN1 M6451 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.3 CC1CCCNC1 P3032 [0,1,0,1,0,0|0,0,0]=2 177 B7R1.3 CC1CCNCC1 M11273 [0,1,0,1,0,0|0,0,0]=2 178 B7R1.3 CN1CCCCC1 M3042 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.3 CN1CCNCC1 M12431 [0,1,0,1,0,0|1,0,0]=3 180 B7R1.3 CN1CCOCC1 C2066 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.3 C[C@@H]1CNCCN1 R6055 [0,1,0,1,0,0|0,0,0]=2 182 B7R1.3 C[C@H]1CCCCN1 M3041 [0,1,0,1,0,0|1,0,0]=3 183 B7R1.3 ClC1CCNCC1 C7399 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.3 FC1CCNCC1 F12346 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.3 NC1CCCNC1 A11018 [0,1,0,1,0,0|1,0,0]=3 186 B7R1.3 NC1CCCNC1 P19410 [0,1,0,1,0,0|1,0,0]=3 187 B7R1.3 NC1CCCNC1 P7273 [0,1,0,1,0,0|1,0,0]=3 188 B7R1.3 NC1CCNCC1 A2317 [0,1,0,1,0,0|1,0,0]=3 189 B7R1.3 NC1CCNCC1 A8187 [0,1,0,1,0,0|1,0,0]=3 190 B7R1.3 NC1CCOCC1 A16695 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.3 NC1CCOCC1 T11516 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.3 N[C@@H]1CCCNC1 A3658 [0,1,0,1,0,0|1,0,0]=3 193 B7R1.3 N[C@H]1CCCNC1 A11799 [0,1,0,1,0,0|1,0,0]=3 194 B7R1.3 O=C1CCNCC1 P3649 [0,1,0,1,0,0|1,0,1]=4 195 B7R1.3 O=C1CCNCC1 P7276 [0,1,0,1,0,0|1,0,1]=4 196 B7R1.3 O=C1CNCCN1 P12440 [0,1,0,1,0,0|1,0,1]=4 197 B7R1.3 OC1CCCNC1 H6045 [0,1,0,1,0,0|1,0,0]=3 198 B7R1.3 OC1CCCNC1 P11038 [0,1,0,1,0,0|1,0,0]=3 199 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|1,0,0]=3 201 B7R1.3 OC1CCNCC1 H5175 [0,1,0,1,0,0|1,0,0]=3 202 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|1,0,0]=3 203 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|1,0,0]=3 204 B7R1.3 O[C@H]1CCCNC1 P3031 [0,1,0,1,0,0|1,0,0]=3 205 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|1,0,1]=4 206 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|1,0,0]=3 207 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|1,0,0]=3 208 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|1,0,0]=3 209 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,1,0,0|1,0,0]=3 210 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,1,0,0|1,0,0]=3 211 B7R1.25 NC1(CO)CCC1 A18988 [0,1,0,1,0,0|1,0,0]=3 212 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|0,0,0]=2 213 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|0,0,0]=2 214 B7R1.18 N=C(N)C1CCC1 C13015 [0,1,0,1,0,0|0,0,1]=3 215 B7R1.18 O=C(O)C1CNC1 A18761 [0,1,0,1,0,0|1,0,1]=4 216 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,1]=4 217 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,1]=4 218 B7R1.19 NC(=O)C1(N)CC1 A19227 [0,1,0,1,0,0|1,0,1]=4 219 B7R1.23 CC1(C)CC1C#N D2246 [0,1,0,1,0,0|0,0,2]=4 220 B7R1.29 OCC1(CO)CC1 C11353 [0,1,0,1,0,0|1,0,0]=3