0 B4R0.1 CC(=O)C=O T19536 [0,0,0,0,0,0|1,0,1]=2 1 B4R0.1 CC(=O)NO T1592 [0,0,0,0,0,0|1,0,0]=1 2 B4R0.1 CC(N)C=O T29820 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 CC(N)CO T27792 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 CNC(N)=N T4904 [0,0,0,0,0,0|4,0,0]=4 5 B4R0.1 CNC([S-])=S T20178 [0,0,0,0,0,0|3,1,0]=4 6 B4R0.1 COC(C)=N T24458 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 COC(N)=O T2151 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 CSC(N)=N T22419 [0,0,0,0,0,0|3,1,0]=4 9 B4R0.1 C[C@H](O)CO T12810 [0,0,0,0,0,0|1,0,2]=3 10 B4R0.1 N(C(N)=N)C T21215 [0,0,0,0,0,0|4,0,0]=4 11 B4R0.1 NC(=O)CI T8897 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.1 NC(=O)NO T0676 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.1 NCC(N)=O T3127 [0,0,0,0,0,0|3,0,0]=3 14 B4R0.1 NCC(O)=O T2O2728 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 NCC([O-])=O T4505 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.1 NCC([O-])=O T4512 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 NNC(N)=N T0358 [0,0,0,0,0,0|4,0,0]=4 18 B4R0.1 NNC(N)=N T34066 [0,0,0,0,0,0|4,0,0]=4 19 B4R0.1 NNC(N)=O T1732 [0,0,0,0,0,0|3,0,0]=3 20 B4R0.1 OC(=O)C=O T16356 [0,0,0,0,0,0|2,0,1]=3 21 B4R0.1 OC(=O)C=O T4843 [0,0,0,0,0,0|2,0,1]=3 22 B4R0.1 OCC(O)=O T5985 [0,0,0,0,0,0|2,0,0]=2 23 B4R0.1 [O-]C(=O)CS T8530 [0,0,0,0,0,0|2,1,0]=3 24 B4R0.1 [O-]CC([O-])=O T2410 [0,0,0,0,0,0|2,0,1]=3 25 B3R0.1 NCCO T22327 [1,0,0,0,0,0|2,0,1]=4 26 B3R0.2 CC(N)=S T35367 [1,0,0,0,0,0|1,1,0]=3 27 B3R0.2 CC([O-])=O T23377 [1,0,0,0,0,0|0,0,1]=2 28 B3R0.2 CC([O-])=O T35375 [1,0,0,0,0,0|0,0,1]=2 29 B3R0.2 CC([O-])=O T8129 [1,0,0,0,0,0|0,0,1]=2 30 B3R0.2 CC([O-])C T19372 [1,0,0,0,0,0|1,0,2]=4 31 B3R0.2 CC([S-])=O T22402 [1,0,0,0,0,0|0,1,0]=2 32 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|3,0,0]=4 33 B3R0.2 NC(N)=N T0415 [1,0,0,0,0,0|3,0,0]=4 34 B3R0.2 NC(N)=O T0738 [1,0,0,0,0,0|2,0,0]=3 35 B3R0.2 NC(N)=O T20188 [1,0,0,0,0,0|2,0,0]=3 36 B3R0.2 O[Al](O)O T13545 [1,0,0,0,0,0|2,0,1]=4 37 B3R0.2 [O-][SiH]([O-])=O T19904 [1,0,0,0,0,0|1,1,1]=4 38 B5R0.1 C/C=C/C(O)=O T5301 [0,1,0,0,0,0|3,0,0]=4 39 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|2,0,0]=3 40 B5R0.1 CC(C)C=NO T4930 [0,1,0,0,0,0|2,0,1]=4 41 B5R0.1 CCCC([O-])=O T1393 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 CCOC(N)=O T0051 [0,1,0,0,0,0|2,0,0]=3 43 B5R0.1 CNCC(O)=O T6975 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.1 C[C@@H](CCO)O T9257 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|1,0,2]=4 46 B5R0.1 NC(=O)CC#N T20453 [0,1,0,0,0,0|3,0,0]=4 47 B5R0.1 NCCC(O)=O T0627 [0,1,0,0,0,0|3,0,0]=4 48 B5R0.1 NOCC(O)=O T29033 [0,1,0,0,0,0|2,0,0]=3 49 B5R0.1 NOCC(O)=O T5880 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [0,1,0,0,0,0|3,0,0]=4 51 B5R0.3 C=CC(=O)C=C T31538 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.3 CNC(=S)NC T40615 [0,1,0,0,0,0|2,1,0]=4 54 B5R0.3 OCC(O)C=O T4918 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|1,0,2]=4 56 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|1,1,1]=4 57 B5R0.3 [Na]OC(=O)O[Na] T22426 [0,1,0,0,0,0|2,0,0]=3 58 B5R0.5 CC(=C)C(N)=O TN7113 [0,1,0,0,0,0|2,0,1]=4 59 B5R0.5 CC(=O)C(O)=O T4804 [0,1,0,0,0,0|1,0,0]=2 60 B5R0.5 CC(=O)C([O-])=O T7717 [0,1,0,0,0,0|1,0,1]=3 61 B5R0.5 CC(O)C(C)O T19094 [0,1,0,0,0,0|1,0,2]=4 62 B5R0.5 CC(O)C(O)=O TN6945 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.5 CC(O)C([O-])=O T20574 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.5 CC(O)C([O-])=O T32809 [0,1,0,0,0,0|2,0,0]=3 65 B5R0.5 CC(O)C([O-])=O T5220 [0,1,0,0,0,0|2,0,0]=3 66 B5R0.5 CN(C)C(C)=O T19439 [0,1,0,0,0,0|2,0,0]=3 67 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,1,0,0,0,0|2,0,0]=3 69 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|1,0,2]=4 70 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,1,0,0,0,0|2,0,1]=4 71 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,1,0,0,0,0|2,0,1]=4 72 B5R0.5 C[C@H](O)C(O)=O T4845 [0,1,0,0,0,0|2,0,0]=3 73 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,1,0,0,0,0|2,0,0]=3 74 B5R0.5 NC(=O)C([O-])=O T19831 [0,1,0,0,0,0|2,0,1]=4 75 B5R0.5 O=C(O)[C@H](C)N T34103 [0,1,0,0,0,0|2,0,1]=4 76 B5R0.5 OC(=O)C(Cl)Br T9288 [0,1,0,0,0,0|3,0,0]=4 77 B5R0.5 OC(=O)C(O)=O T2O2680 [0,1,0,0,0,0|2,0,0]=3 78 B5R0.5 OC(=O)C(O)=O T5064 [0,1,0,0,0,0|2,0,0]=3 79 B5R0.5 [O-]C(=O)C(Cl)Cl T3604 [0,1,0,0,0,0|3,0,0]=4 80 B2R0.1 CNC T5309 [2,0,0,0,0,0|2,0,0]=4 81 B2R0.1 CON T21320 [2,0,0,0,0,0|1,0,0]=3 82 B2R0.1 NC=O T4767 [2,0,0,0,0,0|1,0,0]=3 83 B2R0.1 O=[Si]=O T1397 [2,0,0,0,0,0|0,1,1]=4 84 B2R0.1 O=[Si]=O T34642 [2,0,0,0,0,0|0,1,1]=4 85 B2R0.1 [O-]C=O T5300 [2,0,0,0,0,0|0,0,1]=3 86 B4R0.2 CNCCO TN2779 [1,1,0,0,0,0|1,0,1]=4 87 B4R0.2 O=[Bi]O[Bi]=O T20946 [1,1,0,0,0,0|1,0,1]=4 88 B4R0.2 OCCCO T40585 [1,1,0,0,0,0|1,0,1]=4 89 B4R0.3 CS(C)(=O)=O TN6752 [1,1,0,0,0,0|1,0,1]=4 90 B4R0.3 C[As](O)(O)=O T33347 [1,1,0,0,0,0|1,0,0]=3 91 B4R0.3 C[As](O)([O-])=O T19915 [1,1,0,0,0,0|1,0,0]=3 92 B4R0.3 OP(O)([O-])=O T23175 [1,1,0,0,0,0|2,0,0]=4 93 B4R0.3 OP(O)([O-])=O T23378 [1,1,0,0,0,0|2,0,0]=4 94 B4R0.3 OP([O-])([O-])=O T30694 [1,1,0,0,0,0|2,0,0]=4 95 B6R0.1 CNC(=S)NCO T28190 [0,2,0,0,0,0|1,1,0]=4 96 B6R0.1 COC(=O)CCN T8097 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,2,0,0,0,0|1,0,0]=3 98 B6R0.1 NNC(=O)CC#N T0704 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.2 CC(=O)CC([O-])=O T13528 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.2 CC(=O)CC([O-])=O T4854 [0,2,0,0,0,0|1,0,1]=4 101 B6R0.2 CC(C)=CC(O)=O T5305 [0,2,0,0,0,0|2,0,0]=4 102 B6R0.2 CC(O)CC(O)=O T4947 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.2 OC(=O)CC(O)=O T5291 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,2,0,0,0,0|2,0,0]=4 108 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,2,0,0,0,0|1,0,0]=3 109 B6R0.3 CC(CO)C(O)=O T19619 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.3 CC(CO)C([O-])=O T29401 [0,2,0,0,0,0|1,0,1]=4 111 B6R0.3 CCC(=O)C(O)=O T5060 [0,2,0,0,0,0|1,0,0]=3 112 B6R0.3 CCC(O)C([O-])=O T4738 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.3 NC(CO)C(O)=O T8363 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,2,0,0,0,0|2,0,0]=4 115 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,2,0,0,0,0|1,0,1]=4 118 B6R0.3 OC(=O)C(=O)CBr T5882 [0,2,0,0,0,0|1,0,0]=3 119 B6R0.3 OCC(=O)C(O)=O T19365 [0,2,0,0,0,0|1,0,0]=3 120 B6R0.3 OCC(O)C(O)=O T19289 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.4 CCOCC(O)=O T37501 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.4 COCCC(O)=O T20899 [0,2,0,0,0,0|2,0,0]=4 123 B6R0.4 OC/C=C/C(O)=O T23473 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.7 CC(C)(O)C(O)=O T4787 [0,2,0,0,0,0|2,0,0]=4 125 B4R1.2 CC1OC1 T19524 [1,0,0,1,0,0|1,0,1]=4 126 B6R1.2 O=C1CCSC1 T37630 [0,1,0,1,0,0|1,1,0]=4 127 B6R1.2 O=C1NCCN1 T0630 [0,1,0,1,0,0|2,0,0]=4 128 B6R1.11 NC(=O)C1CO1 T31954 [0,1,0,1,0,0|2,0,0]=4