0 B5R0.1 C=C(C)CON P51484 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.1 O=C(O)CCF A-698 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.1 C#CC(C)=O P41295 [1,0,0,0,0,0|0,0,2]=3 3 B4R0.1 C#CC(N)=O O30795 [1,0,0,0,0,0|1,0,2]=4 4 B4R0.1 C=C(C)CN P39039 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 CC(=O)CN P45193 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.2 C#COCC P35055 [1,0,0,0,0,0|0,0,3]=4 7 B4R0.2 C=CCCN L22153 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.2 C=CCNN O31326 [1,0,0,0,0,0|3,0,0]=4 9 B4R0.2 COCC=O F-4461 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CCC(=O)CC#N P38761 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.1 CCNC(=O)CN P39222 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.1 CCNC(=O)CO O31312 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.1 CCNC(=O)NC M15284 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.1 CCOC(=N)CCl P38507 [0,1,0,0,0,0|1,0,2]=4 15 B6R0.1 CNC(=O)CCCl P38167 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 CNC(=O)CCN P37692 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 CNCC(=O)NC P37691 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.1 CNCC(=O)NC P38046 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.2 CC(=O)NC(C)C P50955 [0,1,0,0,0,0|1,0,2]=4 20 B6R0.3 C=C[C@@H](C)C(=O)O H-8974 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.3 C=C[C@H](C)C(=O)O H-8989 [0,1,0,0,0,0|2,0,0]=3 22 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.4 C#CCNC(C)=O P36776 [0,1,0,0,0,0|1,0,2]=4 24 B6R0.4 C#CCOC(N)=O O30954 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.4 O=C(O)\C=C\CBr P41388 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.4 O=CNCC(=O)O P39379 [0,1,0,0,0,0|3,0,0]=4 27 B6R1.2 BrC1=CC=CO1 P37236 [0,0,0,1,0,0|1,0,1]=3 28 B6R1.2 BrC1=NC=CN1 P40717 [0,0,0,1,0,0|3,0,0]=4 29 B6R1.2 CC1=CNC=C1 L13609 [0,0,0,1,0,0|3,0,0]=4 30 B6R1.2 CC1=COC=C1 10706 [0,0,0,1,0,0|3,0,0]=4 31 B6R1.2 CC1=COC=N1 M15472 [0,0,0,1,0,0|3,0,0]=4 32 B6R1.2 CN1C=CC=N1 G-7493 [0,0,0,1,0,0|3,0,0]=4 33 B6R1.2 CN1CC=CC1 Q61507 [0,0,0,1,0,0|3,0,0]=4 34 B6R1.2 ClC1=NC=CN1 O34261 [0,0,0,1,0,0|3,0,0]=4 35 B6R1.2 IC1=NC=CN1 P38939 [0,0,0,1,0,0|3,0,0]=4 36 B6R1.2 IC1=NC=CO1 G-7159 [0,0,0,1,0,0|2,0,0]=3 37 B6R1.2 IC1=NC=CS1 A-965 [0,0,0,1,0,0|2,1,0]=4 38 B6R1.2 NC1=NC=CN1 I-9868 [0,0,0,1,0,0|3,0,0]=4 39 B6R1.2 NC1=NC=CO1 E-3055 [0,0,0,1,0,0|2,0,0]=3 40 B6R1.2 NC1CC=CC1 F-4367 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 NC1CC=CC1 Q57040 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.2 O=C1C=CSN1 K10928 [0,0,0,1,0,0|2,0,1]=4 43 B6R1.2 O=C1CCNC1 C-2247 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.2 O=C1CCNC1 S72535 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.2 O=C1CCOC1 B-1767 [0,0,0,1,0,0|2,0,1]=4 46 B6R1.2 O=C1CCSC1 G-7753 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.2 S=C1NC=CO1 L19666 [0,0,0,1,0,0|1,1,0]=3 48 B6R1.5 C=C1CC(N)C1 P48610 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.5 C=C1CC(O)C1 P45320 [0,0,0,1,0,0|1,0,2]=4 50 B6R1.5 CC1CC(=O)C1 L18001 [0,0,0,1,0,0|1,0,2]=4 51 B6R1.5 CN1CC(=O)C1 L18430 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.5 CN1CC(=O)C1 P49738 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.5 NC1CC(=O)C1 C-3677 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.5 NC1CC(=O)C1 P44186 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.5 O=C1CC(Br)C1 G-6311 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.5 O=C1CC(F)C1 H-8760 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.5 O=C1CC(O)C1 F-4733 [0,0,0,1,0,0|2,0,1]=4 58 B3R0.2 CC(=O)[O-] P38729 [2,0,0,0,0,0|0,0,1]=3 59 B3R0.2 CC(=O)[O-] P40879 [2,0,0,0,0,0|0,0,1]=3 60 B3R0.2 C[PH](C)=O O30537 [2,0,0,0,0,0|1,0,1]=4 61 B5R0.3 C#CC(=O)NC L19171 [1,1,0,0,0,0|0,0,2]=4 62 B5R0.3 C=CC(C)ON P51545 [1,1,0,0,0,0|0,0,2]=4 63 B5R0.3 CNC(=O)CBr P38653 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.3 CNC(=O)CN P37877 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.3 CNC(=O)CO P37539 [1,1,0,0,0,0|1,0,1]=4 66 B5R0.3 COC(=N)CCl P36514 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.5 C=C(F)C(=O)O P51526 [1,1,0,0,0,0|1,0,0]=3 68 B7R0.2 CCC(=O)CC(=O)O P43007 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.2 CCC(=O)CC(C)=O O31794 [0,2,0,0,0,0|1,0,1]=4 70 B7R0.2 CNC(=O)CC(=O)O P38150 [0,2,0,0,0,0|2,0,0]=4 71 B7R0.3 CC\C=C\C(=O)OC Q70108 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.3 O=C(CCl)\N=C\NO L19373 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.5 C=CC[C@@H](N)C(=O)O P37509 [0,2,0,0,0,0|2,0,0]=4 74 B7R0.5 C=CC[C@H](N)C(=O)O O28653 [0,2,0,0,0,0|2,0,0]=4 75 B7R0.5 C=CC[C@H](N)C(=O)O P40769 [0,2,0,0,0,0|2,0,0]=4 76 B7R0.7 CCOC(=O)CCI P36879 [0,2,0,0,0,0|0,0,2]=4 77 B7R0.7 CCOC(=O)NCO Q69358 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.7 CCOC(=O)\C=C\[O-] I-9388 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.4 C=CCOCC(=O)O P39548 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.6 CC(=O)OCC(C)O P36972 [0,2,0,0,0,0|0,0,2]=4 81 B7R0.6 CC(C)=CCC(=O)O P43260 [0,2,0,0,0,0|2,0,0]=4 82 B5R1.2 O=C1CCN1 P35040 [1,0,0,1,0,0|1,0,1]=4 83 B5R1.2 O=C1CNC1 C-2452 [1,0,0,1,0,0|1,0,1]=4 84 B5R1.2 O=C1COC1 A-880 [1,0,0,1,0,0|1,0,1]=4 85 B5R1.2 O=C1CSC1 A-895 [1,0,0,1,0,0|1,0,1]=4 86 B5R1.1 C1=COC=N1 G-5929 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.1 BrCC1=NC=CS1 O30113 [0,1,0,1,0,0|1,1,0]=4 88 B7R1.1 BrCC1=NC=NO1 L19388 [0,1,0,1,0,0|2,0,0]=4 89 B7R1.1 CSC1=CC=CS1 Q67758 [0,1,0,1,0,0|1,1,0]=4 90 B7R1.1 ClCC1=CC=CS1 G-5616 [0,1,0,1,0,0|1,1,0]=4 91 B7R1.1 ClCC1=NC=CS1 A-634 [0,1,0,1,0,0|1,1,0]=4 92 B7R1.1 NCC1=CN=CO1 L14202 [0,1,0,1,0,0|2,0,0]=4 93 B7R1.1 NCC1=NC=CS1 G-7857 [0,1,0,1,0,0|1,1,0]=4 94 B7R1.1 NCC1=NC=CS1 G-7858 [0,1,0,1,0,0|1,1,0]=4 95 B7R1.1 O=CC1=CN=CO1 I-9061 [0,1,0,1,0,0|1,0,1]=4 96 B7R1.1 OCC1=NC=CN1 Q65640 [0,1,0,1,0,0|2,0,0]=4 97 B7R1.1 OCC1=NC=CS1 A-635 [0,1,0,1,0,0|1,1,0]=4 98 B7R1.2 CC1=NC(Br)=CS1 L22293 [0,1,0,1,0,0|1,1,0]=4 99 B7R1.2 CC1CNC(=O)O1 P51279 [0,1,0,1,0,0|0,0,2]=4 100 B7R1.2 C[C@@H]1CNC(=O)O1 P42625 [0,1,0,1,0,0|0,0,2]=4 101 B7R1.2 N=C1CSC(=O)N1 L20743 [0,1,0,1,0,0|2,0,0]=4 102 B7R1.2 NC1=CC(=O)CC1 O29931 [0,1,0,1,0,0|1,0,1]=4 103 B7R1.2 O=C1C=C(Br)CN1 H-8451 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.2 O=C1C=CC(O)C1 O30118 [0,1,0,1,0,0|1,0,1]=4 105 B7R1.2 O=C1C=C[C@H](O)C1 Q54463 [0,1,0,1,0,0|1,0,1]=4 106 B7R1.2 O=C1CCC(=O)C1 I-9301 [0,1,0,1,0,0|1,0,1]=4 107 B7R1.2 O=C1CNC(=O)C1 L18257 [0,1,0,1,0,0|1,0,1]=4 108 B7R1.3 CC1=CC=CN=N1 G-5190 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.3 CC1=NC=CC=N1 Q60049 [0,1,0,1,0,0|2,0,0]=4 110 B7R1.3 CC1=NC=NC=C1 G-5230 [0,1,0,1,0,0|2,0,0]=4 111 B7R1.3 O=C1C=CC=NN1 C-2425 [0,1,0,1,0,0|1,0,1]=4 112 B7R1.3 O=C1C=CCCN1 O34600 [0,1,0,1,0,0|1,0,1]=4 113 B7R1.3 O=C1C=CCOC1 L22520 [0,1,0,1,0,0|0,0,2]=4 114 B7R1.3 O=C1C=CN=CN1 C-2283 [0,1,0,1,0,0|1,0,1]=4 115 B7R1.3 O=C1C=COCC1 Q54629 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.3 O=C1CC=CCC1 Q53604 [0,1,0,1,0,0|1,0,0]=3 117 B7R1.3 O=C1CCCOC1 G-6070 [0,1,0,1,0,0|0,0,2]=4 118 B7R1.3 O=C1CNCCO1 O28295 [0,1,0,1,0,0|0,0,2]=4 119 B7R1.3 O=C1OCCCO1 P43743 [0,1,0,1,0,0|0,0,2]=4 120 B7R1.4 CC1=C(Br)C=CS1 Q67355 [0,1,0,1,0,0|1,1,0]=4 121 B7R1.4 CN1C=CN=C1Cl O31866 [0,1,0,1,0,0|2,0,0]=4 122 B7R1.4 CN1C=CN=C1I M22900 [0,1,0,1,0,0|2,0,0]=4 123 B7R1.4 CN1C=CN=C1N K13502 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.4 O=C1CCC=C1O A-670 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.10 C=CC1CC(=O)C1 P45344 [0,1,0,1,0,0|1,0,0]=3 126 B7R1.10 O=C1CC(CBr)O1 Q57248 [0,1,0,1,0,0|0,0,2]=4 127 B7R1.14 O=P1(Cl)CC=CC1 L21005 [0,1,0,1,0,0|2,0,0]=4