0 B5R0.1 CCC[C@H](C)O P4807 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 COC[C@@H](C)O M5850 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 COC[C@H](C)O M5856 [0,0,0,0,0,0|4,0,0]=4 3 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|2,0,1]=4 4 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|1,0,2]=4 6 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.2 C(C(=O)O)N(C)C D18801 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.2 CC(C)=CC(=O)O D18784 [0,1,0,0,0,0|1,0,1]=3 24 B6R0.2 CC(C)CC(=N)N M13844 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.3 CC(C)\C(N)=N\O H12994 [0,1,0,0,0,0|2,0,1]=4 29 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|2,0,1]=4 31 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|2,0,1]=4 32 B6R1.3 NCCC1CC1 C14004 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.3 NOCC1CC1 C2245 [0,0,0,1,0,0|3,0,0]=4 34 B6R1.10 CC1(C)COC1 D12729 [0,0,0,1,0,0|3,0,0]=4 35 B5R0.3 C=C[C@H](N)CO A18275 [1,1,0,0,0,0|2,0,0]=4 36 B5R0.3 CC(CN)CO A15437 [1,1,0,0,0,0|0,0,2]=4 37 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|1,0,0]=3 38 B5R0.5 CC(Br)C(=O)O B18872 [1,1,0,0,0,0|1,0,0]=3 39 B5R0.5 CC(C)C(=N)N M12995 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.5 CC(C)C(N)=O I11048 [1,1,0,0,0,0|0,0,0]=2 41 B5R0.5 CC(Cl)C(=O)Cl C18873 [1,1,0,0,0,0|1,0,0]=3 42 B5R0.5 CC(O)C(=N)N H13779 [1,1,0,0,0,0|2,0,0]=4 43 B5R0.5 CN(C)C(=N)N D13765 [1,1,0,0,0,0|2,0,0]=4 44 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,1,0,0,0,0|1,0,0]=3 45 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,0]=3 46 B5R0.5 C[C@@H](O)C(=N)N H16733 [1,1,0,0,0,0|2,0,0]=4 47 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.5 C[C@H](N)C(N)=O A6327 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.5 O=C([O-])C(Cl)Cl S19114 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|2,0,0]=4 51 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|2,0,0]=4 52 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|1,0,0]=3 54 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|2,0,0]=4 55 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|2,0,0]=4 56 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|2,0,0]=4 57 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,2,0,0,0,0|1,0,0]=3 59 B7R0.9 CC(C)(C)NC(N)=S B11521 [0,2,0,0,0,0|1,1,0]=4 60 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,2,0,0,0,0|0,0,0]=2 61 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,2,0,0,0,0|1,0,0]=3 62 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,2,0,0,0,0|2,0,0]=4 63 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,2,0,0,0,0|1,0,0]=3 64 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,2,0,0,0,0|1,0,0]=3 65 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,2,0,0,0,0|1,0,0]=3 66 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,2,0,0,0,0|1,0,0]=3 67 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,2,0,0,0,0|2,0,0]=4 70 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|1,0,1]=4 71 B5R1.3 N#CC1CC1 C0232 [1,0,0,1,0,0|1,0,1]=4 72 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,1]=4 73 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,1]=4 74 B7R1.1 NC[C@H]1CCCO1 T11002 [0,1,0,1,0,0|1,0,1]=4 75 B7R1.2 O=C1CNC(=O)O1 O13300 [0,1,0,1,0,0|1,0,1]=4 76 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|1,0,0]=3 77 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|2,0,0]=4 78 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|2,0,0]=4 79 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|1,0,0]=3 80 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|1,0,1]=4 81 B7R1.20 O=C(O)CC1CC1 C2235 [0,1,0,1,0,0|1,0,0]=3 82 B7R1.23 CC1(C)OC1C#N D16861 [0,1,0,1,0,0|1,0,1]=4