0 B5R0.3 C=C(CCl)CCl C19303 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C=C[C@H](N)CO A18275 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.3 CC(CN)CO A15437 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.3 ClCC(Br)CBr D10531 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.3 NC[C@@H](O)CO A4797 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.3 NC[C@H](O)CO P6783 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.3 NC[C@H](O)CO P6783 [0,0,0,0,0,0|1,0,0]=1 7 B5R0.3 N\C(CF)=N\O F14052 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 OC[C@@H](O)CCl C4763 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.3 OC[C@@H](O)CCl C4763 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.3 OC[C@H](O)CCl C4762 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.3 OC[C@H](O)CCl C4762 [0,0,0,0,0,0|1,0,0]=1 12 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,0,0]=1 24 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,0,0]=1 25 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|0,0,0]=1 32 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.2 NNCCO H13045 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.1 C=CC(O)CCN A15818 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.1 COC\C(N)=N/O H13783 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.1 N\C(CCO)=N/O D13760 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|0,0,0]=1 47 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.3 CC(O)\C(N)=N/O D13759 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,1,1]=4 58 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,1,1]=4 59 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,1,1]=4 60 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,1,1]=4 61 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,0,0,0,0|1,1,1]=4 63 B6R0.8 C=CC(C)(O)CN A15003 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.8 C=CC(C)(O)CN A15003 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.8 CCC(C)(O)CN A14285 [0,1,0,0,0,0|2,0,0]=3 66 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|3,0,0]=4 67 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|3,0,0]=4 68 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|3,0,0]=4 69 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|3,0,0]=4 71 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|2,0,0]=3 72 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|2,0,0]=3 73 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|2,0,0]=3 74 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|1,0,0]=2 75 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|2,0,0]=3 78 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|1,0,0]=2 79 B6R1.6 OCC1CNC1 A19210 [0,0,0,1,0,0|2,0,0]=3 80 B6R1.6 OC[C@@H]1CCN1 A19140 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.7 NC1(CO)CC1 A7278 [0,0,0,1,0,0|2,0,0]=3 82 B6R1.7 NC1(CO)CC1 F06470 [0,0,0,1,0,0|2,0,0]=3 83 B6R1.7 NC1(CO)CC1 F06470 [0,0,0,1,0,0|2,0,0]=3 84 B6R1.7 NCC1(O)CC1 A07277 [0,0,0,1,0,0|2,0,0]=3 85 B6R1.7 NCC1(O)CC1 A07277 [0,0,0,1,0,0|2,0,0]=3 86 B5R0.1 CCC[C@H](C)O P4807 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.1 COC[C@@H](C)O M5850 [1,1,0,0,0,0|0,0,0]=2 88 B5R0.1 COC[C@H](C)O M5856 [1,1,0,0,0,0|0,0,0]=2 89 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|0,0,2]=4 90 B5R0.5 CC(Br)C(=O)O B18872 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.5 CC(O)C(=N)N H13779 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.5 C[C@@H](O)C(=N)N H16733 [1,1,0,0,0,0|1,0,1]=4 95 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.2 NCCCCO A18122 [1,1,0,0,0,0|1,0,0]=3 98 B5R0.2 OCCCCBr B18469 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,0]=3 108 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.3 CCCCC(O)CN A13447 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.3 CCOCC(O)CN A15120 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|1,1,0]=4 112 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|1,1,0]=4 113 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.7 COCC(=O)COC D12730 [0,2,0,0,0,0|0,0,2]=4 120 B7R0.7 COCC(Cl)COC C16846 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.7 COCC(N)COC A13333 [0,2,0,0,0,0|1,0,0]=3 122 B7R0.7 COCC(O)COC D12731 [0,2,0,0,0,0|0,0,0]=2 123 B7R0.10 OCC(Br)C(Br)CO D1412 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.10 OC[C@H](O)[C@H](O)CO E19244 [0,2,0,0,0,0|0,0,0]=2 125 B7R0.13 CCC(C)(O)C(=O)O H0152 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.14 CC(C)(C)C(O)CN A14344 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.14 NC[C@H](O)C(F)(F)F A14116 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,2,0,0,0,0|1,0,1]=4 132 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|2,0,0]=4 133 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 134 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 135 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|2,0,0]=4 136 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 137 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|0,0,2]=4 138 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,0,0]=3 139 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|2,0,0]=4 140 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,0,0]=3 141 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,0,0]=3 142 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|1,0,0]=3 143 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|2,0,0]=4 144 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|2,0,0]=4 145 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|0,0,0]=2 146 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,0,0]=2 147 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,0,0]=2 148 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,0,0]=3 149 B7R1.1 NC[C@H]1CCCO1 T11002 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.1 OC[C@@H]1CCCN1 P2200 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.2 CN1CCC(O)C1 P6737 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|0,0,1]=3 156 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|0,0,1]=3 159 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.3 NC1CCOCC1 A16695 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.3 NC1CCOCC1 T11516 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.3 OC1CCCNC1 H6045 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.3 OC1CCCNC1 P11038 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.3 OC1CCNCC1 H5175 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.3 O[C@H]1CCCNC1 P3031 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|1,1,0]=4 171 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.25 NC1(CO)CCC1 A18988 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.29 OCC1(CO)CC1 C11353 [0,1,0,1,0,0|1,0,0]=3