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|1,1,0]=2 5 B5R0.3 NC[C@H](O)CO P6783 [0,0,0,0,0,0|1,1,0]=2 6 B5R0.3 NC[C@H](O)CO P6783 [0,0,0,0,0,0|1,1,0]=2 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|1,1,0]=2 9 B5R0.3 OC[C@@H](O)CCl C4763 [0,0,0,0,0,0|1,1,0]=2 10 B5R0.3 OC[C@H](O)CCl C4762 [0,0,0,0,0,0|1,1,0]=2 11 B5R0.3 OC[C@H](O)CCl C4762 [0,0,0,0,0,0|1,1,0]=2 12 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|1,1,1]=4 13 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,1,0]=3 14 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,1,0]=3 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|1,1,0]=3 20 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,1,0]=3 21 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,1,0]=3 22 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,1,0]=3 23 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,1,0]=2 24 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,1,0]=2 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|1,1,0]=3 29 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,1,0]=3 30 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|1,1,0]=3 31 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|0,1,0]=2 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 CCCC(N)CO A18883 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|1,1,0]=3 39 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|1,1,0]=3 40 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|1,1,0]=3 41 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|2,1,0]=4 42 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|2,1,0]=4 43 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|0,2,0]=3 44 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|1,1,1]=4 53 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|1,1,1]=4 58 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.8 CCC(C)(O)CN A14285 [0,1,0,0,0,0|2,1,0]=4 60 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|3,0,0]=4 61 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|3,0,0]=4 62 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|3,0,0]=4 63 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|3,0,0]=4 64 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|3,0,0]=4 65 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|1,1,1]=4 67 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|2,1,0]=4 68 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|2,1,0]=4 69 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|1,1,0]=3 70 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,1,0]=4 71 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,1,0]=4 72 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|2,1,0]=4 73 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|1,1,0]=3 74 B6R1.6 OCC1CNC1 A19210 [0,0,0,1,0,0|2,0,0]=3 75 B6R1.6 OC[C@@H]1CCN1 A19140 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.7 NC1(CO)CC1 A7278 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.7 NC1(CO)CC1 F06470 [0,0,0,1,0,0|2,0,0]=3 78 B6R1.7 NC1(CO)CC1 F06470 [0,0,0,1,0,0|2,0,0]=3 79 B6R1.7 NCC1(O)CC1 A07277 [0,0,0,1,0,0|2,1,0]=4 80 B6R1.7 NCC1(O)CC1 A07277 [0,0,0,1,0,0|2,1,0]=4 81 B5R0.1 CCC[C@H](C)O P4807 [1,1,0,0,0,0|1,1,0]=4 82 B5R0.1 COC[C@@H](C)O M5850 [1,1,0,0,0,0|0,1,0]=3 83 B5R0.1 COC[C@H](C)O M5856 [1,1,0,0,0,0|0,1,0]=3 84 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|0,1,1]=4 85 B5R0.5 CC(Br)C(=O)O B18872 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.2 NCCCCO A18122 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.2 OCCCCBr B18469 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|2,0,0]=4 94 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|2,0,0]=4 95 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|2,0,0]=4 96 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|1,1,0]=4 98 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|1,1,0]=4 99 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,1,0]=4 100 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,1,0]=4 101 B7R0.3 CCOCC(O)CN A15120 [0,2,0,0,0,0|1,1,0]=4 102 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.7 COCC(Cl)COC C16846 [0,2,0,0,0,0|1,1,0]=4 105 B7R0.7 COCC(N)COC A13333 [0,2,0,0,0,0|1,1,0]=4 106 B7R0.7 COCC(O)COC D12731 [0,2,0,0,0,0|0,2,0]=4 107 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.10 OCC(Br)C(Br)CO D1412 [0,2,0,0,0,0|1,1,0]=4 109 B7R0.10 OC[C@H](O)[C@H](O)CO E19244 [0,2,0,0,0,0|0,2,0]=4 110 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|2,0,0]=4 111 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 112 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 113 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|2,0,0]=4 114 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 115 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|0,1,1]=4 116 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,1,0]=4 117 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|2,0,0]=4 118 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,1,0]=4 119 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,1,0]=4 120 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|1,1,0]=4 121 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|2,0,0]=4 122 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|2,0,0]=4 123 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|0,1,0]=3 124 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,1,0]=3 125 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,1,0]=3 126 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,1,0]=4 127 B7R1.1 OC[C@@H]1CCCN1 P2200 [0,1,0,1,0,0|2,0,0]=4 128 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|2,0,0]=4 129 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|2,0,0]=4 130 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|0,2,0]=4 131 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|0,2,0]=4 132 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,1,0,0|1,1,0]=4 133 B7R1.3 NC1CCOCC1 A16695 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.3 NC1CCOCC1 T11516 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,1,0,0|1,1,0]=4 140 B7R1.25 NC1(CO)CCC1 A18988 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.29 OCC1(CO)CC1 C11353 [0,1,0,1,0,0|1,1,0]=4