0 B5R0.1 C=CCC(=N)N V13123 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCC[C@H](C)O P4807 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 COC[C@@H](C)O M5850 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 COC[C@H](C)O M5856 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.2 NNCCO H13045 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|3,0,0]=4 29 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.2 C(C(=O)O)N(C)C D18801 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.2 CC(C)=CC(=O)O D18784 [0,1,0,0,0,0|0,0,2]=3 36 B6R0.2 CC(C)CC(=N)N M13844 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|0,0,2]=3 38 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|0,0,2]=3 39 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|0,0,2]=3 40 B6R0.3 CC(C)\C(N)=N\O H12994 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.4 CN(C)CCCN D2364 [0,1,0,0,0,0|2,0,1]=4 42 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|1,0,1]=3 43 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|2,0,1]=4 46 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|1,0,2]=4 50 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|2,0,1]=4 51 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|1,0,2]=4 53 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|1,0,2]=4 57 B6R1.3 NCCC1CC1 C14004 [0,0,0,1,0,0|1,0,1]=3 58 B6R1.3 NOCC1CC1 C2245 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.10 CC1(C)COC1 D12729 [0,0,0,1,0,0|2,0,0]=3 60 B5R0.3 C=C[C@H](N)CO A18275 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.3 CC(CN)CO A15437 [1,1,0,0,0,0|0,0,1]=3 62 B5R0.3 ClCC(Br)CBr D10531 [1,1,0,0,0,0|2,0,0]=4 63 B5R0.3 NC[C@@H](O)CO A4797 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,0,1]=4 66 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.4 C[Si](C)(C)CCl C16837 [1,1,0,0,0,0|1,1,0]=4 71 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.5 CC(Br)C(=O)O B18872 [1,1,0,0,0,0|1,0,0]=3 73 B5R0.5 CC(C)C(=N)N M12995 [1,1,0,0,0,0|1,0,0]=3 74 B5R0.5 CC(C)C(N)=O I11048 [1,1,0,0,0,0|0,0,0]=2 75 B5R0.5 CC(Cl)C(=O)Cl C18873 [1,1,0,0,0,0|1,0,0]=3 76 B5R0.5 CC(O)C(=N)N H13779 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.5 CN(C)C(=N)N D13765 [1,1,0,0,0,0|2,0,0]=4 78 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.5 C[C@@H](O)C(=N)N H16733 [1,1,0,0,0,0|2,0,0]=4 81 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,1,0,0,0,0|1,0,0]=3 82 B5R0.5 C[C@H](N)C(N)=O A6327 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.5 O=C([O-])C(Cl)Cl S19114 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.2 NCCCCO A18122 [1,1,0,0,0,0|0,0,2]=4 86 B5R0.2 OCCCCBr B18469 [1,1,0,0,0,0|0,0,2]=4 87 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|0,0,2]=4 88 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|1,0,0]=3 89 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|0,0,0]=2 92 B7R0.2 CN(C)C\C(N)=N/O D13680 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|1,0,0]=3 94 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,0]=3 96 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,0]=3 97 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.5 C=CCC(C)C(=N)N M16881 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,2,0,0,0,0|0,0,0]=2 100 B7R0.9 CC(C)(C)NC(N)=S B11521 [0,2,0,0,0,0|1,1,0]=4 101 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,2,0,0,0,0|0,0,0]=2 103 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,2,0,0,0,0|0,0,0]=2 105 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,2,0,0,0,0|0,0,0]=2 106 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,2,0,0,0,0|0,0,0]=2 107 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,2,0,0,0,0|0,0,0]=2 108 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.14 CC(C)(C)C(O)CN A14344 [0,2,0,0,0,0|1,0,1]=4 112 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.6 CC(=O)CNC(C)=O O12675 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.6 CN(C)CCC(=N)N D13681 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.8 CC(C)(C)SCCN B7817 [0,2,0,0,0,0|1,0,1]=4 116 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,1]=4 117 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 118 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 119 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|1,0,1]=4 120 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 121 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|2,0,0]=4 122 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|1,0,0]=3 123 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|2,0,0]=4 124 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|2,0,0]=4 125 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|2,0,0]=4 126 B5R1.3 N#CC1CC1 C0232 [1,0,0,1,0,0|1,0,1]=4 127 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,0]=3 128 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,0]=3 129 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|1,0,1]=4 130 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,0,1]=4 131 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,0,1]=4 132 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,0,1]=4 133 B5R1.1 C1=CCNC1 P12964 [1,0,0,1,0,0|2,0,0]=4 134 B7R1.1 BrCC1CCCC1 B18461 [0,1,0,1,0,0|1,0,1]=4 135 B7R1.1 NCC1CCNC1 P13897 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.2 O=C1CCC(=O)C1 C13983 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|1,0,0]=3 138 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,0]=3 139 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.3 CC1CCCCN1 M6451 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.3 CC1CCCNC1 P3032 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.3 CC1CCNCC1 M11273 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.3 C[C@@H]1CNCCN1 R6055 [0,1,0,1,0,0|1,0,1]=4 145 B7R1.3 C[C@H]1CCCCN1 M3041 [0,1,0,1,0,0|1,0,1]=4 146 B7R1.20 O=C(O)CC1CC1 C2235 [0,1,0,1,0,0|0,0,0]=2 147 B7R1.23 CC1(C)CC1C#N D2246 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.23 CC1(C)OC1C#N D16861 [0,1,0,1,0,0|1,0,1]=4