0 B6R0.5 CC(C)(O)CCN A61563 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.5 CCCS(N)(=O)=O P39891 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.5 CS(=O)(=O)CC#N M61296 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.5 CS(=O)(=O)CCBr M62603 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.5 CS(=O)(=O)CCN M37292 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.5 NCCS(N)(=O)=O A39798 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.5 O=P(O)(O)CCBr B39783 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.5 O=S(=O)(O)CCO H69249 [0,0,0,0,0,0|0,1,0]=1 8 B6R0.5 O=S(=O)([O-])CCCl S39772 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.1 C#CCC(=O)O B38084 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CC(=O)CCCl C69539 [1,0,0,0,0,0|3,0,0]=4 11 B5R0.1 CCCB(O)O P5056 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 CNCC(=O)O M68590 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 COCC(=O)O M69331 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 C[C@H](O)CCO B68917 [1,0,0,0,0,0|2,1,0]=4 15 B5R0.1 NCCC(N)=O A67869 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 NCC[P@H](=O)O A39788 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 NOCC(=O)O C40302 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.1 O=[N+]([O-])CCO N39779 [1,0,0,0,0,0|1,1,1]=4 19 B5R0.4 CCS(N)(=O)=O E39787 [1,0,0,0,0,0|1,0,0]=2 20 B5R0.4 CNS(C)(=O)=O M39134 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.4 COS(C)(=O)=O M67643 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.8 CCCNS(N)(=O)=O P36709 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.8 CCCNS([NH-])(=O)=O P39802 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.8 CCCNS([NH-])(=O)=O P39890 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.8 COCCS(=O)(=O)Cl M7006 [0,1,0,0,0,0|1,1,0]=3 26 B7R0.8 CS(=O)(=O)CCCO M6981 [0,1,0,0,0,0|1,1,0]=3 27 B7R0.8 CS(=O)(=O)NCCN A62326 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.8 NCCOS(=O)(=O)O A61952 [0,1,0,0,0,0|1,0,0]=2 29 B7R0.9 CC(C)CS(=O)(=O)Cl M40271 [0,1,0,0,0,0|2,0,0]=3 30 B7R0.9 CC(C)OS(C)(=O)=O P69616 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.9 CS(=O)(=O)CC(=O)O M37911 [0,1,0,0,0,0|1,1,1]=4 32 B7R0.11 CCS(=O)(=O)CC#N E61741 [0,1,0,0,0,0|2,0,1]=4 33 B7R1.14 O=S1(=O)C=CCC1 D1486 [0,0,0,1,0,0|2,0,0]=3 34 B7R1.14 O=S1(=O)C=CCO1 P39851 [0,0,0,1,0,0|1,0,2]=4 35 B7R1.14 O=S1(=O)CCCN1 P12719 [0,0,0,1,0,0|2,0,0]=3 36 B7R1.14 O=S1(=O)CCCO1 X68360 [0,0,0,1,0,0|1,0,0]=2 37 B7R1.14 O=S1(=O)NCCO1 D11396 [0,0,0,1,0,0|2,0,0]=3 38 B7R1.14 O=S1(=O)OCCO1 D39773 [0,0,0,1,0,0|2,0,0]=3 39 B7R1.16 NC1CS(=O)(=O)C1 A26090 [0,0,0,1,0,0|2,0,0]=3 40 B7R1.16 NC1CS(=O)(=O)C1 A61262 [0,0,0,1,0,0|2,0,0]=3 41 B7R1.16 O=S1(=O)CC(Cl)C1 C5973 [0,0,0,1,0,0|2,0,0]=3 42 B7R1.16 O=S1(=O)CC(O)C1 H39874 [0,0,0,1,0,0|1,1,0]=3 43 B7R1.26 NS(=O)(=O)C1CC1 C37870 [0,0,0,1,0,0|2,0,0]=3 44 B7R1.26 O=S(=O)(Cl)C1CC1 C39861 [0,0,0,1,0,0|2,0,0]=3 45 B4R0.1 CCB(O)O E3108 [2,0,0,0,0,0|1,0,1]=4 46 B4R0.1 CCC(N)=O P68920 [2,0,0,0,0,0|2,0,0]=4 47 B4R0.1 CC[S@](=O)[O-] S39781 [2,0,0,0,0,0|0,0,2]=4 48 B4R0.2 N#CCCS M39860 [2,0,0,0,0,0|2,0,0]=4 49 B4R0.2 NCCCO A69322 [2,0,0,0,0,0|2,0,0]=4 50 B4R0.2 OCCCBr B39137 [2,0,0,0,0,0|2,0,0]=4 51 B4R0.2 OCCCO P69117 [2,0,0,0,0,0|1,1,0]=4 52 B4R0.3 CS(=O)(=O)[O-] S62601 [2,0,0,0,0,0|0,0,1]=3 53 B4R0.3 CS(C)(=O)=O M60798 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.3 CS(N)(=O)=O M69310 [2,0,0,0,0,0|1,0,0]=3 55 B4R0.3 C[S@@](=O)([O-])=S S39758 [2,0,0,0,0,0|0,1,1]=4 56 B4R0.3 NS(=O)(=O)Cl S60606 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.3 NS(N)(=O)=O S39159 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.3 O=S(=O)(O)O M68565 [2,0,0,0,0,0|0,1,0]=3 59 B4R0.3 O=S(=O)([O-])[O-] A64802 [2,0,0,0,0,0|0,1,1]=4 60 B4R0.3 O=S(=O)([O-])[O-] C60885 [2,0,0,0,0,0|0,1,1]=4 61 B4R0.3 O=S(=O)([O-])[O-] C64768 [2,0,0,0,0,0|0,1,1]=4 62 B6R0.1 COC(=O)CCBr M39155 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.1 COC(=O)CCN M67902 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.1 COC(=O)CCO M24551 [1,1,0,0,0,0|1,1,0]=4 65 B6R0.2 C[C@@H](N)CC(=O)O A37837 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.2 C[C@@H](N)CC(=O)O A40348 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.2 C[C@H](N)CC(=O)O A40265 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.2 C[C@H](O)CC(=O)O H38871 [1,1,0,0,0,0|1,1,0]=4 69 B6R0.3 CC[C@@H](C)C(=O)O M40381 [1,1,0,0,0,0|2,0,0]=4 70 B6R0.3 CC[C@H](N)C(=O)O A40349 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.3 CC[C@H](N)C(=O)O A68376 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.3 CC[C@H](O)C(=O)O H23105 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.3 C[C@H](CN)C(=O)O A40352 [1,1,0,0,0,0|2,0,0]=4 74 B6R0.3 NC[C@@H](O)C(=O)O A39878 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.3 NC[C@H](N)C(=O)O D39929 [1,1,0,0,0,0|2,0,0]=4 76 B6R0.3 NC[C@H](O)C(=O)O S39877 [1,1,0,0,0,0|2,0,0]=4 77 B6R0.3 N[C@@H](CS)C(=O)O A39926 [1,1,0,0,0,0|1,0,0]=3 78 B6R0.3 N[C@H](CCl)C(=O)O A39869 [1,1,0,0,0,0|2,0,0]=4 79 B6R0.3 N[C@H](CCl)C(=O)O A63558 [1,1,0,0,0,0|2,0,0]=4 80 B6R0.3 N[C@H](CS)C(=O)O A37860 [1,1,0,0,0,0|1,0,0]=3 81 B6R0.3 N[C@H](CS)C(=O)O C67456 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.3 N[C@H](CS)C(=O)O C69203 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.3 O=C(O)[C@@H](Br)CBr D39848 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.3 O=C(O)[C@@H](O)CO D38851 [1,1,0,0,0,0|1,1,0]=4 85 B6R0.4 C#CCCC(=O)O P68088 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.4 C=CCCC(=O)O P37823 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.4 CNCCC(=O)O M40350 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.4 COCCC(=O)O M40255 [1,1,0,0,0,0|1,1,0]=4 89 B6R0.4 N#CCCC(=O)O C69146 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.4 O=C(O)CCCBr B39154 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.4 O=C(O)CCCCl C40232 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.7 CC(C)S(N)(=O)=O P39892 [1,1,0,0,0,0|1,0,0]=3 93 B6R0.7 CN(C)S(N)(=O)=O D38500 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.7 N=C(N)S(=O)(=O)O A39759 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.8 CCS(=O)(=O)OC M39889 [1,1,0,0,0,0|0,0,0]=2 96 B8R0.21 C=CCCCS(N)(=O)=O P40414 [0,2,0,0,0,0|2,0,0]=4 97 B8R0.21 CCCCCS(=O)(=O)[O-] S40421 [0,2,0,0,0,0|1,0,1]=4 98 B8R0.21 CCCCCS(N)(=O)=O P29872 [0,2,0,0,0,0|2,0,0]=4 99 B8R0.21 CCCCOS(C)(=O)=O B69150 [0,2,0,0,0,0|2,0,0]=4 100 B8R0.21 COCCOS(C)(=O)=O M39960 [0,2,0,0,0,0|1,1,0]=4 101 B8R0.21 CS(=O)(=O)SCCC#N C64812 [0,2,0,0,0,0|2,0,0]=4 102 B8R0.21 O=S(=O)(Cl)CCCCCl C40253 [0,2,0,0,0,0|2,0,0]=4 103 B8R0.21 O=S(=O)(O)CCCCO H39961 [0,2,0,0,0,0|0,1,0]=3 104 B8R0.24 CC[C@H](C)OS(C)(=O)=O M20605 [0,2,0,0,0,0|2,0,0]=4 105 B8R0.25 CCS(=O)(=O)CCCO E4265 [0,2,0,0,0,0|1,1,0]=4 106 B8R0.25 CCS(=O)(=O)CCOC E2827 [0,2,0,0,0,0|1,1,0]=4 107 B8R0.29 CS(=O)(=O)CCC(=O)O M40261 [0,2,0,0,0,0|1,1,0]=4 108 B8R0.29 NS(=O)(=O)CCC(=O)O A9689 [0,2,0,0,0,0|1,1,0]=4 109 B8R0.12 CN(C)S(=O)(=O)CCO H39966 [0,2,0,0,0,0|1,1,0]=4 110 B8R0.30 O=S(=O)(CCO)CCO S69177 [0,2,0,0,0,0|0,1,0]=3 111 B6R1.2 O=C1CCSC1 D10906 [1,0,0,1,0,0|2,0,0]=4 112 B6R1.10 O=S1(=O)C=CC1 T5975 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.10 O=S1(=O)CCC1 T5974 [1,0,0,1,0,0|1,0,0]=3 114 B6R1.11 O=C(O)C1CC1 C69104 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.51 N[C@@H]1CCS(=O)(=O)C1 A64489 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.51 N[C@H]1CCS(=O)(=O)C1 A12453 [0,1,0,1,0,0|2,0,0]=4 117 B8R1.51 N[C@H]1CCS(=O)(=O)C1 A24037 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.51 N[C@H]1CCS(=O)(=O)C1 A64487 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.51 O=C1CCS(=O)(=O)C1 D8866 [0,1,0,1,0,0|1,1,0]=4 120 B8R1.55 CS(=O)(=O)C1CNC1 M0111 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.55 O=S(=O)(Cl)N1CCC1 A7005 [0,1,0,1,0,0|2,0,0]=4 122 B8R1.56 NS(=O)(=O)CC1CC1 C40269 [0,1,0,1,0,0|2,0,0]=4 123 B8R1.72 O=S1(=O)CCCCN1 T40268 [0,1,0,1,0,0|2,0,0]=4 124 B8R1.72 O=S1(=O)CCCCO1 B69155 [0,1,0,1,0,0|1,0,0]=3 125 B8R1.72 O=S1(=O)CCNCC1 T12458 [0,1,0,1,0,0|2,0,0]=4 126 B8R1.72 O=S1(=O)CCNCC1 T7565 [0,1,0,1,0,0|2,0,0]=4 127 B8R1.72 O=S1(=O)CCOCC1 D40257 [0,1,0,1,0,0|1,1,0]=4 128 B8R1.70 CC1(S(=O)(=O)Cl)CC1 M1603 [0,1,0,1,0,0|2,0,0]=4 129 B8R1.70 CC1(S(N)(=O)=O)CC1 M24810 [0,1,0,1,0,0|2,0,0]=4