0 B6R1.2 C1C=CC(=C1)Br H26076 [0,0,0,0,0,0|3,0,0]=3 1 B6R1.2 C1C=CC(=O)O1 L13142 [0,0,0,0,0,0|1,0,0]=1 2 B6R1.2 C1C=CC=C1Br L17045 [0,0,0,0,0,0|3,0,0]=3 3 B6R1.2 C1C=CC=C1[Co] 23136 [0,0,0,0,0,0|3,0,0]=3 4 B6R1.2 C1C=CC=C1[Mn] 38606 [0,0,0,0,0,0|3,0,0]=3 5 B6R1.2 C1C=CC=C1[Mo+4] 40522 [0,0,0,0,0,0|3,0,0]=3 6 B6R1.2 C1C=CC=C1[Nb+4] 39246 [0,0,0,0,0,0|3,0,0]=3 7 B6R1.2 C1C=CC=C1[Re] 33655 [0,0,0,0,0,0|3,0,0]=3 8 B6R1.2 C1C=CC=C1[Ti+3] 77134 [0,0,0,0,0,0|3,0,0]=3 9 B6R1.2 C1C=CC=C1[Tl] 13958 [0,0,0,0,0,0|3,0,0]=3 10 B6R1.2 C1C=CC=C1[V] 81123 [0,0,0,0,0,0|3,0,0]=3 11 B6R1.2 C1C=CC=C1[Zr+3] 20617 [0,0,0,0,0,0|3,0,0]=3 12 B6R1.2 C1CC(=O)C=C1 B23408 [0,0,0,0,0,0|2,0,0]=2 13 B6R1.2 C1CC(=O)NC1 A15332 [0,0,0,0,0,0|2,0,2]=4 14 B6R1.2 C1CC(=O)NC1 L00177 [0,0,0,0,0,0|2,0,2]=4 15 B6R1.2 C1CC(=O)OC1 A16314 [0,0,0,0,0,0|1,0,2]=3 16 B6R1.2 C1CCC(=O)C1 A14222 [0,0,0,0,0,0|2,0,2]=4 17 B6R1.2 C1CNC(=O)N1 A17666 [0,0,0,0,0,0|3,0,1]=4 18 B6R1.2 C1COC(=O)N1 A14543 [0,0,0,0,0,0|2,0,1]=3 19 B6R1.2 C1COC(=O)O1 A15735 [0,0,0,0,0,0|2,0,1]=3 20 B6R1.2 C1COCC1=O H66940 [0,0,0,0,0,0|1,0,2]=3 21 B6R1.2 C1CSCC1=O A11002 [0,0,0,0,0,0|1,1,2]=4 22 B6R1.2 CC1=CC=CC1 H27241 [0,0,0,0,0,0|3,0,0]=3 23 B6R1.2 CC1=CCC=C1 H27464 [0,0,0,0,0,0|3,0,0]=3 24 B6R1.2 CC1=CCCC1 A18816 [0,0,0,0,0,0|3,0,1]=4 25 B6R1.2 CC1=NCCO1 B24612 [0,0,0,0,0,0|3,0,1]=4 26 B6R1.2 Cc1[nH]ccn1 A17063 [0,0,0,0,0,0|4,0,0]=4 27 B6R1.2 Cc1c[nH]cn1 B24139 [0,0,0,0,0,0|4,0,0]=4 28 B6R1.2 Cc1c[nH]cn1 L20184 [0,0,0,0,0,0|4,0,0]=4 29 B6R1.2 Cc1c[nH]nc1 A18083 [0,0,0,0,0,0|4,0,0]=4 30 B6R1.2 Cc1cc[nH]n1 L01618 [0,0,0,0,0,0|3,0,0]=3 31 B6R1.2 Cc1ccco1 B23692 [0,0,0,0,0,0|2,0,0]=2 32 B6R1.2 Cc1cccs1 A12736 [0,0,0,0,0,0|2,1,0]=3 33 B6R1.2 Cc1ccsc1 A13394 [0,0,0,0,0,0|2,1,0]=3 34 B6R1.2 Cc1cncs1 L15879 [0,0,0,0,0,0|3,1,0]=4 35 B6R1.2 Cc1cscn1 A15428 [0,0,0,0,0,0|3,1,0]=4 36 B6R1.2 Cn1cccc1 B21451 [0,0,0,0,0,0|4,0,0]=4 37 B6R1.2 Cn1cccn1 L14831 [0,0,0,0,0,0|4,0,0]=4 38 B6R1.2 Cn1ccnc1 A12575 [0,0,0,0,0,0|4,0,0]=4 39 B6R1.2 c1[nH]nc(n1)Cl H52387 [0,0,0,0,0,0|4,0,0]=4 40 B6R1.2 c1[nH]nc(n1)N A14871 [0,0,0,0,0,0|4,0,0]=4 41 B6R1.2 c1[nH]nc(n1)S A13120 [0,0,0,0,0,0|3,1,0]=4 42 B6R1.2 c1c(cn[nH]1)Br H64673 [0,0,0,0,0,0|4,0,0]=4 43 B6R1.2 c1c(cn[nH]1)I H56369 [0,0,0,0,0,0|4,0,0]=4 44 B6R1.2 c1c(cn[nH]1)N H28921 [0,0,0,0,0,0|4,0,0]=4 45 B6R1.2 c1c(nc[nH]1)Br H64972 [0,0,0,0,0,0|4,0,0]=4 46 B6R1.2 c1c(scn1)Br H55387 [0,0,0,0,0,0|3,1,0]=4 47 B6R1.2 c1c[nH]nc1I H36465 [0,0,0,0,0,0|3,0,0]=3 48 B6R1.2 c1c[nH]nc1N A14458 [0,0,0,0,0,0|3,0,0]=3 49 B6R1.2 c1cc(oc1)Br H63218 [0,0,0,0,0,0|2,0,0]=2 50 B6R1.2 c1cc(sc1)Br A11959 [0,0,0,0,0,0|2,1,0]=3 51 B6R1.2 c1cc(sc1)Cl A10390 [0,0,0,0,0,0|2,1,0]=3 52 B6R1.2 c1cc(sc1)I A12898 [0,0,0,0,0,0|2,1,0]=3 53 B6R1.2 c1cc(sc1)S B22642 [0,0,0,0,0,0|1,2,0]=3 54 B6R1.2 c1cc(sc1)[Zn+] H58397 [0,0,0,0,0,0|2,1,0]=3 55 B6R1.2 c1cnc([nH]1)Br H52553 [0,0,0,0,0,0|4,0,0]=4 56 B6R1.2 c1cnc([nH]1)Cl H51863 [0,0,0,0,0,0|4,0,0]=4 57 B6R1.2 c1cnc([nH]1)I H51868 [0,0,0,0,0,0|4,0,0]=4 58 B6R1.2 c1cnc([nH]1)N H25999 [0,0,0,0,0,0|4,0,0]=4 59 B6R1.2 c1cnc([nH]1)S L01346 [0,0,0,0,0,0|3,1,0]=4 60 B6R1.2 c1coc(=O)o1 41400 [0,0,0,0,0,0|2,0,0]=2 61 B6R1.2 c1coc(n1)N H34360 [0,0,0,0,0,0|3,0,0]=3 62 B6R1.2 c1cocc1Br B23543 [0,0,0,0,0,0|2,0,0]=2 63 B6R1.2 c1csc(n1)Br A14838 [0,0,0,0,0,0|3,1,0]=4 64 B6R1.2 c1csc(n1)Cl H50155 [0,0,0,0,0,0|3,1,0]=4 65 B6R1.2 c1csc(n1)N A12026 [0,0,0,0,0,0|3,1,0]=4 66 B6R1.2 c1csc(n1)N H65068 [0,0,0,0,0,0|3,1,0]=4 67 B6R1.2 c1csc(n1)S L07058 [0,0,0,0,0,0|2,2,0]=4 68 B6R1.2 c1csc(n1)[Zn+] H58497 [0,0,0,0,0,0|3,1,0]=4 69 B6R1.2 c1cscc1Br A14022 [0,0,0,0,0,0|2,1,0]=3 70 B6R1.2 c1cscc1Cl B22669 [0,0,0,0,0,0|2,1,0]=3 71 B6R1.2 c1cscc1I L17581 [0,0,0,0,0,0|2,1,0]=3 72 B6R1.2 c1nnc(s1)N L01244 [0,0,0,0,0,0|4,0,0]=4 73 B6R1.2 c1nnc(s1)S B22556 [0,0,0,0,0,0|3,1,0]=4 74 B5R1.1 C1C=CC=C1 31114 [1,0,0,0,0,0|2,0,0]=3 75 B5R1.1 C1C=CC=C1 39245 [1,0,0,0,0,0|2,0,0]=3 76 B5R1.1 C1C=CC=C1 87202 [1,0,0,0,0,0|2,0,0]=3 77 B5R1.1 C1C=CC=C1 H27238 [1,0,0,0,0,0|2,0,0]=3 78 B5R1.1 C1C=CC=C1 H27389 [1,0,0,0,0,0|2,0,0]=3 79 B5R1.1 C1C=CC=C1 H27818 [1,0,0,0,0,0|2,0,0]=3 80 B5R1.1 C1C=CCN1 H26072 [1,0,0,0,0,0|2,0,1]=4 81 B5R1.1 C1C=CCN1 L16349 [1,0,0,0,0,0|2,0,1]=4 82 B5R1.1 C1CC=CC1 41461 [1,0,0,0,0,0|2,0,1]=4 83 B5R1.1 C1CC=CC1 A11027 [1,0,0,0,0,0|2,0,1]=4 84 B5R1.1 C1COC=C1 B20575 [1,0,0,0,0,0|1,0,1]=3 85 B5R1.1 [cH-]1cccc1 39329 [1,0,0,0,0,0|2,0,0]=3 86 B5R1.1 [cH-]1cccc1 88300 [1,0,0,0,0,0|2,0,0]=3 87 B5R1.1 c1[nH]ncn1 A11597 [1,0,0,0,0,0|3,0,0]=4 88 B5R1.1 c1c[nH]nc1 A14186 [1,0,0,0,0,0|2,0,0]=3 89 B5R1.1 c1cc[nH]c1 A12616 [1,0,0,0,0,0|2,0,0]=3 90 B5R1.1 c1ccoc1 A13102 [1,0,0,0,0,0|1,0,0]=2 91 B5R1.1 c1ccsc1 A13941 [1,0,0,0,0,0|1,1,0]=3 92 B5R1.1 c1cnc[nH]1 A10221 [1,0,0,0,0,0|3,0,0]=4 93 B5R1.1 c1cnc[nH]1 J61956 [1,0,0,0,0,0|3,0,0]=4 94 B5R1.1 c1cnc[nH]1 J62207 [1,0,0,0,0,0|3,0,0]=4 95 B5R1.1 c1cnc[nH]1 J62593 [1,0,0,0,0,0|3,0,0]=4 96 B5R1.1 c1cnc[nH]1 J63496 [1,0,0,0,0,0|3,0,0]=4 97 B5R1.1 c1cnc[nH]1 J63887 [1,0,0,0,0,0|3,0,0]=4 98 B5R1.1 c1cnc[nH]1 J67055 [1,0,0,0,0,0|3,0,0]=4 99 B5R1.1 c1cnc[nH]1 J67255 [1,0,0,0,0,0|3,0,0]=4 100 B5R1.1 c1cnn[nH]1 A16999 [1,0,0,0,0,0|3,0,0]=4 101 B5R1.1 c1cnoc1 L01607 [1,0,0,0,0,0|1,0,0]=2 102 B5R1.1 c1cocn1 L18341 [1,0,0,0,0,0|2,0,0]=3 103 B5R1.1 c1cscn1 L09970 [1,0,0,0,0,0|2,1,0]=4 104 B7R1.1 C#Cc1ccsc1 H55898 [0,1,0,0,0,0|2,1,0]=4 105 B7R1.1 C1C=CC=C1C=O 39254 [0,1,0,0,0,0|2,0,0]=3 106 B7R1.1 C1C=CC=C1C=O 44292 [0,1,0,0,0,0|2,0,0]=3 107 B7R1.1 C1C=CC=C1CO 39257 [0,1,0,0,0,0|2,0,1]=4 108 B7R1.1 C=CC1=CC=CC1 17450 [0,1,0,0,0,0|3,0,0]=4 109 B7R1.1 CCC1=CC=CC1 39253 [0,1,0,0,0,0|3,0,0]=4 110 B7R1.1 CCC1=CC=CC1 H27592 [0,1,0,0,0,0|3,0,0]=4 111 B7R1.1 CCC1=CC=CC1 H27618 [0,1,0,0,0,0|3,0,0]=4 112 B7R1.1 CCC1=CC=CC1 H27769 [0,1,0,0,0,0|3,0,0]=4 113 B7R1.1 CCc1ccco1 A15520 [0,1,0,0,0,0|2,0,0]=3 114 B7R1.1 CCc1cccs1 A13372 [0,1,0,0,0,0|2,1,0]=4 115 B7R1.1 COc1ccco1 A15593 [0,1,0,0,0,0|1,0,1]=3 116 B7R1.1 COc1cccs1 A10455 [0,1,0,0,0,0|1,1,1]=4 117 B7R1.1 COc1ccsc1 B21940 [0,1,0,0,0,0|1,1,1]=4 118 B7R1.1 CSc1cccs1 A11763 [0,1,0,0,0,0|1,2,0]=4 119 B7R1.1 C[Mn]C1=CC=CC1 47125 [0,1,0,0,0,0|3,0,0]=4 120 B7R1.1 c1c(nc[nH]1)C=O B25050 [0,1,0,0,0,0|3,0,0]=4 121 B7R1.1 c1c(ncs1)C=O H64028 [0,1,0,0,0,0|2,1,0]=4 122 B7R1.1 c1c(nns1)C=O L20211 [0,1,0,0,0,0|3,0,0]=4 123 B7R1.1 c1c(scn1)C=O H60138 [0,1,0,0,0,0|2,1,0]=4 124 B7R1.1 c1c[nH]cc1C=O H35559 [0,1,0,0,0,0|2,0,0]=3 125 B7R1.1 c1cc([nH]c1)C#N L15330 [0,1,0,0,0,0|3,0,0]=4 126 B7R1.1 c1cc([nH]c1)C=O A12838 [0,1,0,0,0,0|2,0,0]=3 127 B7R1.1 c1cc(oc1)C#N A12214 [0,1,0,0,0,0|2,0,0]=3 128 B7R1.1 c1cc(oc1)C=O 31305 [0,1,0,0,0,0|1,0,0]=2 129 B7R1.1 c1cc(oc1)C=O A16167 [0,1,0,0,0,0|1,0,0]=2 130 B7R1.1 c1cc(oc1)CN B23975 [0,1,0,0,0,0|2,0,0]=3 131 B7R1.1 c1cc(oc1)CO A10968 [0,1,0,0,0,0|1,0,1]=3 132 B7R1.1 c1cc(oc1)CS B22380 [0,1,0,0,0,0|1,1,0]=3 133 B7R1.1 c1cc(sc1)C#N A11930 [0,1,0,0,0,0|2,1,0]=4 134 B7R1.1 c1cc(sc1)C=O A14344 [0,1,0,0,0,0|1,1,0]=3 135 B7R1.1 c1cc(sc1)CN A11700 [0,1,0,0,0,0|2,1,0]=4 136 B7R1.1 c1cc(sc1)CO A15768 [0,1,0,0,0,0|1,1,1]=4 137 B7R1.1 c1cnc([nH]1)C=O L13883 [0,1,0,0,0,0|3,0,0]=4 138 B7R1.1 c1cocc1C#N L14019 [0,1,0,0,0,0|2,0,0]=3 139 B7R1.1 c1cocc1C=O A11334 [0,1,0,0,0,0|1,0,0]=2 140 B7R1.1 c1csc(n1)C=O H63329 [0,1,0,0,0,0|2,1,0]=4 141 B7R1.1 c1cscc1C#N L13115 [0,1,0,0,0,0|2,1,0]=4 142 B7R1.1 c1cscc1C=O A14628 [0,1,0,0,0,0|1,1,0]=3 143 B7R1.1 c1cscc1CBr H61497 [0,1,0,0,0,0|2,1,0]=4 144 B7R1.1 c1cscc1CN H61487 [0,1,0,0,0,0|2,1,0]=4 145 B7R1.1 c1cscc1CO L01935 [0,1,0,0,0,0|1,1,1]=4 146 B7R1.2 C1=CC(=O)NC1=O A13135 [0,1,0,0,0,0|2,0,0]=3 147 B7R1.2 C1=CC(=O)OC1=O A12178 [0,1,0,0,0,0|1,0,0]=2 148 B7R1.2 C1=CC(=O)OC1=O H66064 [0,1,0,0,0,0|1,0,0]=2 149 B7R1.2 C1C(=O)COC1=O A14079 [0,1,0,0,0,0|1,0,1]=3 150 B7R1.2 C1C(=O)N=C(S1)N B21461 [0,1,0,0,0,0|2,1,0]=4 151 B7R1.2 C1C(=O)NC(=O)N1 A12486 [0,1,0,0,0,0|3,0,0]=4 152 B7R1.2 C1C(=O)NC(=O)S1 A13496 [0,1,0,0,0,0|2,1,0]=4 153 B7R1.2 C1C(=O)NC(=S)N1 B24934 [0,1,0,0,0,0|3,0,0]=4 154 B7R1.2 C1C(=O)NC(=S)S1 A18293 [0,1,0,0,0,0|2,1,0]=4 155 B7R1.2 C1C(COC1=O)O L20257 [0,1,0,0,0,0|1,0,2]=4 156 B7R1.2 C1C(OC(=O)O1)F H61502 [0,1,0,0,0,0|2,0,1]=4 157 B7R1.2 C1CC(=O)CC1=O L10336 [0,1,0,0,0,0|2,0,1]=4 158 B7R1.2 C1CC(=O)NC1=O A13503 [0,1,0,0,0,0|3,0,0]=4 159 B7R1.2 C1CC(=O)OC1=O A12245 [0,1,0,0,0,0|1,0,2]=4 160 B7R1.2 C1[C@@H](COC1=O)O L20256 [0,1,0,0,0,0|1,0,2]=4 161 B7R1.2 C1[C@H](COC1=O)O L20255 [0,1,0,0,0,0|1,0,2]=4 162 B7R1.2 CC1=CC(=O)CC1 A13993 [0,1,0,0,0,0|2,0,0]=3 163 B7R1.2 CC1=CCC(=O)O1 L07602 [0,1,0,0,0,0|1,0,1]=3 164 B7R1.2 CC1=NNC(=O)C1 A10253 [0,1,0,0,0,0|2,0,1]=4 165 B7R1.2 CC1CCC(=O)O1 A18872 [0,1,0,0,0,0|1,0,2]=4 166 B7R1.2 CC1COC(=O)O1 A15552 [0,1,0,0,0,0|2,0,1]=4 167 B7R1.2 Cc1cc(n[nH]1)C A10157 [0,1,0,0,0,0|3,0,0]=4 168 B7R1.2 Cc1cc(n[nH]1)N A11642 [0,1,0,0,0,0|3,0,0]=4 169 B7R1.2 Cc1cc(no1)O 44450 [0,1,0,0,0,0|1,0,1]=3 170 B7R1.2 Cc1cc(on1)C A12217 [0,1,0,0,0,0|2,0,0]=3 171 B7R1.2 Cc1cc(on1)N A12446 [0,1,0,0,0,0|2,0,0]=3 172 B7R1.2 Cc1ccc(o1)C A12833 [0,1,0,0,0,0|2,0,0]=3 173 B7R1.2 Cc1ccc(s1)C A10869 [0,1,0,0,0,0|2,1,0]=4 174 B7R1.2 Cc1ccc(s1)Cl B21657 [0,1,0,0,0,0|2,1,0]=4 175 B7R1.2 Cn1ccc(n1)I H66356 [0,1,0,0,0,0|3,0,0]=4 176 B7R1.2 Cn1ccc(n1)N H30935 [0,1,0,0,0,0|3,0,0]=4 177 B7R1.2 c1c(csc1Br)Br L13591 [0,1,0,0,0,0|2,1,0]=4 178 B7R1.2 c1c(n[nH]c1O)N A11412 [0,1,0,0,0,0|2,0,1]=4 179 B7R1.2 c1cc(sc1Br)Br A13406 [0,1,0,0,0,0|2,1,0]=4 180 B7R1.2 c1cc(sc1Cl)Br A16682 [0,1,0,0,0,0|2,1,0]=4 181 B7R1.2 c1cc(sc1Cl)Cl A13839 [0,1,0,0,0,0|2,1,0]=4 182 B7R1.2 c1cc(sc1Cl)[Zn+] H58674 [0,1,0,0,0,0|2,1,0]=4 183 B7R1.2 c1cc(sc1I)I A12443 [0,1,0,0,0,0|2,1,0]=4 184 B7R1.2 c1cc(sc1[Zn+])Br H58942 [0,1,0,0,0,0|2,1,0]=4 185 B7R1.4 C1COC(=O)C1Br A17344 [0,1,0,0,0,0|1,0,2]=4 186 B7R1.4 C1COC(=O)N1N H35648 [0,1,0,0,0,0|2,0,1]=4 187 B7R1.4 C1COC(=O)[C@H]1N B23148 [0,1,0,0,0,0|1,0,2]=4 188 B7R1.4 C1[C@H](C(=O)NO1)N A18000 [0,1,0,0,0,0|1,0,2]=4 189 B7R1.4 CC1C(=O)CCO1 B20890 [0,1,0,0,0,0|1,0,2]=4 190 B7R1.4 Cc1c(c[nH]n1)Br B20069 [0,1,0,0,0,0|3,0,0]=4 191 B7R1.4 Cc1c[nH]nc1C H37099 [0,1,0,0,0,0|3,0,0]=4 192 B7R1.4 Cc1ccoc1C L15705 [0,1,0,0,0,0|2,0,0]=3 193 B7R1.4 Cc1ccsc1Br L11393 [0,1,0,0,0,0|2,1,0]=4 194 B7R1.4 Cc1ccsc1C H31641 [0,1,0,0,0,0|2,1,0]=4 195 B7R1.4 Cc1ccsc1Cl H27957 [0,1,0,0,0,0|2,1,0]=4 196 B7R1.4 Cn1c(ccn1)I H37465 [0,1,0,0,0,0|3,0,0]=4 197 B7R1.4 c1c(c(cs1)Br)Br A10512 [0,1,0,0,0,0|2,1,0]=4 198 B7R1.4 c1c(c(n[nH]1)N)Br A11012 [0,1,0,0,0,0|3,0,0]=4 199 B7R1.4 c1coc(c1Br)Br L15518 [0,1,0,0,0,0|2,0,0]=3 200 B7R1.4 c1csc(c1Br)Br A12998 [0,1,0,0,0,0|2,1,0]=4 201 B7R1.4 c1csc(c1Br)Cl L19318 [0,1,0,0,0,0|2,1,0]=4 202 B7R1.4 c1csc(c1Cl)Cl L10578 [0,1,0,0,0,0|2,1,0]=4 203 B5R0.1 C(=C/Cl)/C(=O)O A14798 [0,0,1,0,0,0|1,0,0]=2 204 B5R0.1 C(=C\Cl)/C(=O)O A15527 [0,0,1,0,0,0|1,0,0]=2 205 B5R0.1 C(C#N)C(=O)O A11045 [0,0,1,0,0,0|1,0,2]=4 206 B5R0.1 C(CBr)C(=O)O A11573 [0,0,1,0,0,0|1,0,2]=4 207 B5R0.1 C(CCl)C(=O)O B21744 [0,0,1,0,0,0|1,0,2]=4 208 B5R0.1 C(CI)C(=O)O L02655 [0,0,1,0,0,0|1,0,2]=4 209 B5R0.1 C(CN)C(=O)O A16665 [0,0,1,0,0,0|1,0,2]=4 210 B5R0.1 C(CS)C(=O)O A13261 [0,0,1,0,0,0|0,1,2]=4 211 B5R0.1 C(OC(=O)Cl)Cl L09527 [0,0,1,0,0,0|3,0,0]=4 212 B5R0.1 C=CCC(=O)O L07557 [0,0,1,0,0,0|1,0,1]=3 213 B5R0.1 CC#CC(=O)O A15542 [0,0,1,0,0,0|1,0,2]=4 214 B5R0.1 CC(=CC=O)C B22226 [0,0,1,0,0,0|2,0,1]=4 215 B5R0.1 CC(=CCO)C A16089 [0,0,1,0,0,0|2,0,1]=4 216 B5R0.1 CC(=CCO)C H36436 [0,0,1,0,0,0|2,0,1]=4 217 B5R0.1 CC(=O)CCO L11456 [0,0,1,0,0,0|1,0,2]=4 218 B5R0.1 CC(=O)NCO A13820 [0,0,1,0,0,0|2,0,1]=4 219 B5R0.1 CC(=O)OC=C A16247 [0,0,1,0,0,0|1,0,1]=3 220 B5R0.1 CC(=O)OCBr H56755 [0,0,1,0,0,0|2,0,1]=4 221 B5R0.1 CCCC(=O)O L13189 [0,0,1,0,0,0|1,0,2]=4 222 B5R0.1 CCOC(=O)C 22912 [0,0,1,0,0,0|1,0,2]=4 223 B5R0.1 CCOC(=O)C 31344 [0,0,1,0,0,0|1,0,2]=4 224 B5R0.1 CCOC(=O)C 39177 [0,0,1,0,0,0|1,0,2]=4 225 B5R0.1 CCOC(=O)C 40977 [0,0,1,0,0,0|1,0,2]=4 226 B5R0.1 CCOC(=O)C L10925 [0,0,1,0,0,0|1,0,2]=4 227 B5R0.1 CCOC(=O)Cl L06311 [0,0,1,0,0,0|2,0,1]=4 228 B5R0.1 CCOC(=O)N 44804 [0,0,1,0,0,0|2,0,1]=4 229 B5R0.1 CNCC(=O)O A14594 [0,0,1,0,0,0|2,0,1]=4 230 B5R0.1 CNCC(=O)O B25536 [0,0,1,0,0,0|2,0,1]=4 231 B5R0.1 COCC(=O)Cl L03210 [0,0,1,0,0,0|2,0,1]=4 232 B5R0.1 COCC(=O)O B22917 [0,0,1,0,0,0|2,0,1]=4 233 B5R0.1 CSCC(=O)O B22531 [0,0,1,0,0,0|2,0,1]=4 234 B5R0.1 C\C=C\C(=O)C L13031 [0,0,1,0,0,0|2,0,0]=3 235 B5R0.1 C\C=C\C(=O)Cl A13710 [0,0,1,0,0,0|2,0,0]=3 236 B5R0.1 C\C=C\C(=O)O A15765 [0,0,1,0,0,0|1,0,0]=2 237 B5R0.2 C#C\C=C\CO L10266 [0,0,1,0,0,0|2,0,1]=4 238 B5R0.2 C(=N\O)/C=N/O L05130 [0,0,1,0,0,0|2,0,1]=4 239 B5R0.2 C(CO)NC=O H52345 [0,0,1,0,0,0|2,0,1]=4 240 B5R0.2 C(\C=C/CO)O A19182 [0,0,1,0,0,0|1,0,2]=4 241 B5R0.2 C=CCCC=C A13650 [0,0,1,0,0,0|3,0,0]=4 242 B5R0.2 C=CCCC=O L13351 [0,0,1,0,0,0|2,0,0]=3 243 B5R0.2 C=CCN=C=O L18710 [0,0,1,0,0,0|2,0,1]=4 244 B5R0.2 C=CCOC=C L13320 [0,0,1,0,0,0|2,0,0]=3 245 B5R0.2 CCCOC=O A18090 [0,0,1,0,0,0|1,0,2]=4 246 B5R0.2 CCOCC=C B22276 [0,0,1,0,0,0|2,0,1]=4 247 B5R0.2 CC\C=C/CO A14262 [0,0,1,0,0,0|2,0,1]=4 248 B5R0.2 CC\C=C\C=O L06108 [0,0,1,0,0,0|2,0,0]=3 249 B5R0.2 C\C=C\C=C\C H53404 [0,0,1,0,0,0|3,0,0]=4 250 B5R0.2 C\C=C\CC=C B20060 [0,0,1,0,0,0|3,0,0]=4 251 B5R0.3 CCC(=O)C=C L06829 [0,0,1,0,0,0|2,0,0]=3 252 B5R0.3 CCC(=O)OC A14944 [0,0,1,0,0,0|1,0,2]=4 253 B5R0.3 COC(=O)C#C A14743 [0,0,1,0,0,0|1,0,2]=4 254 B5R0.3 COC(=O)C=C A13128 [0,0,1,0,0,0|1,0,0]=2 255 B5R0.3 COC(=O)CBr A10605 [0,0,1,0,0,0|2,0,1]=4 256 B5R0.3 COC(=O)CCl A10325 [0,0,1,0,0,0|2,0,1]=4 257 B5R0.3 COC(=O)CN A14083 [0,0,1,0,0,0|2,0,1]=4 258 B5R0.3 COC(=O)CO A17870 [0,0,1,0,0,0|2,0,1]=4 259 B5R0.3 COC(=O)CS L03783 [0,0,1,0,0,0|2,0,1]=4 260 B5R0.3 COC(=O)NN A14548 [0,0,1,0,0,0|3,0,0]=4 261 B5R0.3 COC(=O)OC A13104 [0,0,1,0,0,0|2,0,1]=4 262 B5R0.3 COC(=O)SCl L04350 [0,0,1,0,0,0|3,0,0]=4 263 B5R1.2 C1C(=O)CO1 H57870 [0,0,0,0,1,0|1,0,1]=3 264 B5R1.2 C1CC(=O)C1 A13068 [0,0,0,0,1,0|1,0,2]=4 265 B5R1.2 C1COC1=O B23197 [0,0,0,0,1,0|0,0,2]=3 266 B7R1.3 C1CC=CC(=O)C1 A15435 [0,0,0,0,0,1|2,0,0]=3 267 B7R1.3 C1CCOC(=O)C1 L04794 [0,0,0,0,0,1|1,0,2]=4 268 B7R1.3 C1COC(=O)C=C1 L14909 [0,0,0,0,0,1|1,0,0]=2 269 B7R1.3 C1COCCC1=O A19010 [0,0,0,0,0,1|1,0,2]=4 270 B7R1.3 CC1=CCC=CC1 B20298 [0,0,0,0,0,1|3,0,0]=4 271 B7R1.3 Cc1ccccc1 16371 [0,0,0,0,0,1|3,0,0]=4 272 B7R1.3 Cc1ccccc1 19376 [0,0,0,0,0,1|3,0,0]=4 273 B7R1.3 Cc1ccccc1 19399 [0,0,0,0,0,1|3,0,0]=4 274 B7R1.3 Cc1ccccc1 19402 [0,0,0,0,0,1|3,0,0]=4 275 B7R1.3 Cc1ccccc1 22903 [0,0,0,0,0,1|3,0,0]=4 276 B7R1.3 Cc1ccccc1 31755 [0,0,0,0,0,1|3,0,0]=4 277 B7R1.3 Cc1ccccc1 41464 [0,0,0,0,0,1|3,0,0]=4 278 B7R1.3 Cc1ccccc1 41841 [0,0,0,0,0,1|3,0,0]=4 279 B7R1.3 Cc1ccccc1 43061 [0,0,0,0,0,1|3,0,0]=4 280 B7R1.3 Cc1ccccc1 47136 [0,0,0,0,0,1|3,0,0]=4 281 B7R1.3 Cc1ccccc1 L10967 [0,0,0,0,0,1|3,0,0]=4 282 B7R1.3 Cc1ccccc1 L13317 [0,0,0,0,0,1|3,0,0]=4 283 B7R1.3 Cc1ccccn1 A10847 [0,0,0,0,0,1|3,0,0]=4 284 B7R1.3 Cc1cccnc1 A14012 [0,0,0,0,0,1|3,0,0]=4 285 B7R1.3 Cc1cccnn1 A14097 [0,0,0,0,0,1|3,0,0]=4 286 B7R1.3 Cc1ccncc1 A15595 [0,0,0,0,0,1|3,0,0]=4 287 B7R1.3 Cc1ccncn1 A13170 [0,0,0,0,0,1|3,0,0]=4 288 B7R1.3 Cc1ccnnc1 L09749 [0,0,0,0,0,1|3,0,0]=4 289 B7R1.3 Cc1cnccn1 A14146 [0,0,0,0,0,1|3,0,0]=4 290 B7R1.3 Cc1cncnc1 L19638 [0,0,0,0,0,1|3,0,0]=4 291 B7R1.3 [Li]c1ccccc1 45770 [0,0,0,0,0,1|3,0,0]=4 292 B7R1.3 [Li]c1ccccc1 47286 [0,0,0,0,0,1|3,0,0]=4 293 B7R1.3 c1c(cncn1)Br L14172 [0,0,0,0,0,1|3,0,0]=4 294 B7R1.3 c1c(cncn1)[Zn+] H58089 [0,0,0,0,0,1|3,0,0]=4 295 B7R1.3 c1c[nH]cnc1=O H64690 [0,0,0,0,0,1|2,0,0]=3 296 B7R1.3 c1cc(=O)[nH]nc1 H55334 [0,0,0,0,0,1|2,0,0]=3 297 B7R1.3 c1cc(cnc1)Br A12894 [0,0,0,0,0,1|3,0,0]=4 298 B7R1.3 c1cc(cnc1)Cl B24316 [0,0,0,0,0,1|3,0,0]=4 299 B7R1.3 c1cc(cnc1)F A11693 [0,0,0,0,0,1|3,0,0]=4 300 B7R1.3 c1cc(cnc1)I B23225 [0,0,0,0,0,1|3,0,0]=4 301 B7R1.3 c1cc(cnc1)N A13216 [0,0,0,0,0,1|3,0,0]=4 302 B7R1.3 c1cc(cnc1)O A13910 [0,0,0,0,0,1|2,0,1]=4 303 B7R1.3 c1cc(cnc1)[Zn+] H58498 [0,0,0,0,0,1|3,0,0]=4 304 B7R1.3 c1cc(nnc1)N H64859 [0,0,0,0,0,1|3,0,0]=4 305 B7R1.3 c1ccc(cc1)Br A11407 [0,0,0,0,0,1|3,0,0]=4 306 B7R1.3 c1ccc(cc1)Cl 22921 [0,0,0,0,0,1|3,0,0]=4 307 B7R1.3 c1ccc(cc1)Cl 22922 [0,0,0,0,0,1|3,0,0]=4 308 B7R1.3 c1ccc(cc1)Cl 36401 [0,0,0,0,0,1|3,0,0]=4 309 B7R1.3 c1ccc(cc1)Cl B21052 [0,0,0,0,0,1|3,0,0]=4 310 B7R1.3 c1ccc(cc1)Cl H27688 [0,0,0,0,0,1|3,0,0]=4 311 B7R1.3 c1ccc(cc1)F A14384 [0,0,0,0,0,1|3,0,0]=4 312 B7R1.3 c1ccc(cc1)I A12788 [0,0,0,0,0,1|3,0,0]=4 313 B7R1.3 c1ccc(cc1)N 36238 [0,0,0,0,0,1|3,0,0]=4 314 B7R1.3 c1ccc(cc1)N A13024 [0,0,0,0,0,1|3,0,0]=4 315 B7R1.3 c1ccc(cc1)N A14443 [0,0,0,0,0,1|3,0,0]=4 316 B7R1.3 c1ccc(cc1)N A15563 [0,0,0,0,0,1|3,0,0]=4 317 B7R1.3 c1ccc(cc1)O 33213 [0,0,0,0,0,1|2,0,1]=4 318 B7R1.3 c1ccc(cc1)O 44526 [0,0,0,0,0,1|2,0,1]=4 319 B7R1.3 c1ccc(cc1)O A15760 [0,0,0,0,0,1|2,0,1]=4 320 B7R1.3 c1ccc(cc1)O L19594 [0,0,0,0,0,1|2,0,1]=4 321 B7R1.3 c1ccc(cc1)P 30155 [0,0,0,0,0,1|3,0,0]=4 322 B7R1.3 c1ccc(cc1)S A15916 [0,0,0,0,0,1|2,1,0]=4 323 B7R1.3 c1ccc(cc1)[Hg+] 37113 [0,0,0,0,0,1|3,0,0]=4 324 B7R1.3 c1ccc(cc1)[Hg+] 37125 [0,0,0,0,0,1|3,0,0]=4 325 B7R1.3 c1ccc(cc1)[Mg+] 42859 [0,0,0,0,0,1|3,0,0]=4 326 B7R1.3 c1ccc(cc1)[Mg+] 87326 [0,0,0,0,0,1|3,0,0]=4 327 B7R1.3 c1ccc(cc1)[Mg+] H51157 [0,0,0,0,0,1|3,0,0]=4 328 B7R1.3 c1ccc(cc1)[Mg+] H54729 [0,0,0,0,0,1|3,0,0]=4 329 B7R1.3 c1ccc(cc1)[O-] 51120 [0,0,0,0,0,1|2,0,1]=4 330 B7R1.3 c1ccc(cc1)[O-] B25002 [0,0,0,0,0,1|2,0,1]=4 331 B7R1.3 c1ccc(cc1)[SeH] A12876 [0,0,0,0,0,1|2,1,0]=4 332 B7R1.3 c1ccc(cc1)[SiH3] A17901 [0,0,0,0,0,1|3,0,0]=4 333 B7R1.3 c1ccc(cc1)[Sn+3] 71157 [0,0,0,0,0,1|3,0,0]=4 334 B7R1.3 c1ccc(cc1)[Zn+] H58343 [0,0,0,0,0,1|3,0,0]=4 335 B7R1.3 c1ccc(cc1)[Zn+] H58659 [0,0,0,0,0,1|3,0,0]=4 336 B7R1.3 c1ccnc(c1)Br A13241 [0,0,0,0,0,1|3,0,0]=4 337 B7R1.3 c1ccnc(c1)Cl A14866 [0,0,0,0,0,1|3,0,0]=4 338 B7R1.3 c1ccnc(c1)F A11627 [0,0,0,0,0,1|3,0,0]=4 339 B7R1.3 c1ccnc(c1)I H63062 [0,0,0,0,0,1|3,0,0]=4 340 B7R1.3 c1ccnc(c1)N A12374 [0,0,0,0,0,1|3,0,0]=4 341 B7R1.3 c1ccnc(c1)O A14522 [0,0,0,0,0,1|2,0,1]=4 342 B7R1.3 c1ccnc(c1)S A11741 [0,0,0,0,0,1|2,1,0]=4 343 B7R1.3 c1ccnc(c1)[Zn+] H58544 [0,0,0,0,0,1|3,0,0]=4 344 B7R1.3 c1cnc(cn1)Cl A10108 [0,0,0,0,0,1|3,0,0]=4 345 B7R1.3 c1cnc(cn1)I H26244 [0,0,0,0,0,1|3,0,0]=4 346 B7R1.3 c1cnc(cn1)N A13052 [0,0,0,0,0,1|3,0,0]=4 347 B7R1.3 c1cnc(nc1)Br A13791 [0,0,0,0,0,1|3,0,0]=4 348 B7R1.3 c1cnc(nc1)Cl A15394 [0,0,0,0,0,1|3,0,0]=4 349 B7R1.3 c1cnc(nc1)N B24594 [0,0,0,0,0,1|3,0,0]=4 350 B7R1.3 c1cnc(nc1)O A13732 [0,0,0,0,0,1|2,0,1]=4 351 B7R1.3 c1cnc(nc1)S A13382 [0,0,0,0,0,1|2,1,0]=4 352 B7R1.3 c1cnc[nH]c1=O A10859 [0,0,0,0,0,1|2,0,0]=3 353 B7R1.3 c1cnccc1Br L07052 [0,0,0,0,0,1|3,0,0]=4 354 B7R1.3 c1cnccc1Cl A15628 [0,0,0,0,0,1|3,0,0]=4 355 B7R1.3 c1cnccc1I B25459 [0,0,0,0,0,1|3,0,0]=4 356 B7R1.3 c1cnccc1N A12405 [0,0,0,0,0,1|3,0,0]=4 357 B7R1.3 c1cnccc1O A14586 [0,0,0,0,0,1|2,0,1]=4 358 B7R1.3 c1cncnc1N H27367 [0,0,0,0,0,1|3,0,0]=4 359 B4R0.1 C#CC(=O)O A13245 [1,0,1,0,0,0|0,0,2]=4 360 B4R0.1 C(=O)(N)NO A10831 [1,0,1,0,0,0|2,0,0]=4 361 B4R0.1 C(=O)([O-])O[O-] A16045 [1,0,1,0,0,0|1,0,1]=4 362 B4R0.1 C(=O)C(=O)O A16058 [1,0,1,0,0,0|0,0,1]=3 363 B4R0.1 C(=O)C(=O)O B25149 [1,0,1,0,0,0|0,0,1]=3 364 B4R0.1 C(C(=O)O)Br A14403 [1,0,1,0,0,0|1,0,1]=4 365 B4R0.1 C(C(=O)O)Cl 41724 [1,0,1,0,0,0|1,0,1]=4 366 B4R0.1 C(C(=O)O)Cl A11482 [1,0,1,0,0,0|1,0,1]=4 367 B4R0.1 C(C(=O)O)I A12410 [1,0,1,0,0,0|1,0,1]=4 368 B4R0.1 C(C(=O)O)N 36435 [1,0,1,0,0,0|1,0,1]=4 369 B4R0.1 C(C(=O)O)N 43497 [1,0,1,0,0,0|1,0,1]=4 370 B4R0.1 C(C(=O)O)N A12162 [1,0,1,0,0,0|1,0,1]=4 371 B4R0.1 C(C(=O)O)N A13816 [1,0,1,0,0,0|1,0,1]=4 372 B4R0.1 C(C(=O)O)N J60154 [1,0,1,0,0,0|1,0,1]=4 373 B4R0.1 C(C(=O)O)N J61855 [1,0,1,0,0,0|1,0,1]=4 374 B4R0.1 C(C(=O)O)N J62407 [1,0,1,0,0,0|1,0,1]=4 375 B4R0.1 C(C(=O)O)N J62527 [1,0,1,0,0,0|1,0,1]=4 376 B4R0.1 C(C(=O)O)N J64365 [1,0,1,0,0,0|1,0,1]=4 377 B4R0.1 C(C(=O)O)N J67094 [1,0,1,0,0,0|1,0,1]=4 378 B4R0.1 C(C(=O)O)N J67147 [1,0,1,0,0,0|1,0,1]=4 379 B4R0.1 C(C(=O)O)N J67349 [1,0,1,0,0,0|1,0,1]=4 380 B4R0.1 C(C(=O)O)O A12511 [1,0,1,0,0,0|0,0,1]=3 381 B4R0.1 C(C(=O)O)O L14980 [1,0,1,0,0,0|0,0,1]=3 382 B4R0.1 C(C(=O)O)S B20391 [1,0,1,0,0,0|0,1,1]=4 383 B4R0.1 C(C(=O)[O-])O 39456 [1,0,1,0,0,0|0,0,2]=4 384 B4R0.1 C(C(=O)[O-])O A12341 [1,0,1,0,0,0|0,0,2]=4 385 B4R0.1 C=CC(=O)Cl L10363 [1,0,1,0,0,0|1,0,0]=3 386 B4R0.1 C=CC(=O)N 36545 [1,0,1,0,0,0|1,0,0]=3 387 B4R0.1 C=CC(=O)N A15940 [1,0,1,0,0,0|1,0,0]=3 388 B4R0.1 C=CC(=O)N A17157 [1,0,1,0,0,0|1,0,0]=3 389 B4R0.1 C=CC(=O)N L15075 [1,0,1,0,0,0|1,0,0]=3 390 B4R0.1 C=CC(=O)O 43359 [1,0,1,0,0,0|0,0,0]=2 391 B4R0.1 C=CC(=O)O 45779 [1,0,1,0,0,0|0,0,0]=2 392 B4R0.1 C=CC(=O)O L04280 [1,0,1,0,0,0|0,0,0]=2 393 B4R0.1 C=CC(=O)[O-] 38591 [1,0,1,0,0,0|0,0,1]=3 394 B4R0.1 C=CC(=O)[O-] 41779 [1,0,1,0,0,0|0,0,1]=3 395 B4R0.1 C=CC(=O)[O-] 41780 [1,0,1,0,0,0|0,0,1]=3 396 B4R0.1 C=CC(=O)[O-] 42001 [1,0,1,0,0,0|0,0,1]=3 397 B4R0.1 C=CC(=O)[O-] 42002 [1,0,1,0,0,0|0,0,1]=3 398 B4R0.1 C=CC(=O)[O-] 42003 [1,0,1,0,0,0|0,0,1]=3 399 B4R0.1 C=CC(=O)[O-] L10079 [1,0,1,0,0,0|0,0,1]=3 400 B4R0.1 CC(=C)C=C L14619 [1,0,1,0,0,0|2,0,0]=4 401 B4R0.1 CC(=C)CO H60502 [1,0,1,0,0,0|2,0,0]=4 402 B4R0.1 CC(=C)OC B24083 [1,0,1,0,0,0|1,0,1]=4 403 B4R0.1 CC(=O)C=C A11910 [1,0,1,0,0,0|1,0,0]=3 404 B4R0.1 CC(=O)C=O B24664 [1,0,1,0,0,0|1,0,1]=4 405 B4R0.1 CC(=O)CO L15008 [1,0,1,0,0,0|1,0,1]=4 406 B4R0.1 CC(=O)NO L01569 [1,0,1,0,0,0|1,0,1]=4 407 B4R0.1 CC(=O)OC L14475 [1,0,1,0,0,0|0,0,2]=4 408 B4R0.1 CC(C=C)O L14787 [1,0,1,0,0,0|1,0,1]=4 409 B4R0.1 CCC(=O)O L04210 [1,0,1,0,0,0|0,0,2]=4 410 B4R0.1 COC(=O)N A16523 [1,0,1,0,0,0|1,0,1]=4 411 B4R0.2 C=CCCO L00767 [1,0,1,0,0,0|1,0,1]=4 412 B4R0.2 C=C[Sn+2]C=C 39613 [1,0,1,0,0,0|2,0,0]=4 413 B4R0.2 CCOC=C A15691 [1,0,1,0,0,0|1,0,1]=4 414 B4R0.2 CCOC=O A11113 [1,0,1,0,0,0|0,0,2]=4 415 B4R0.2 COCC=C 18652 [1,0,1,0,0,0|1,0,1]=4 416 B4R0.2 C\C=C\C=O L03362 [1,0,1,0,0,0|1,0,0]=3 417 B4R0.2 C\C=C\CO A10681 [1,0,1,0,0,0|1,0,1]=4 418 B6R0.1 C=COC(=O)CCl L09446 [0,1,1,0,0,0|1,0,1]=4 419 B6R0.1 CCC(=O)OC=C L12931 [0,1,1,0,0,0|1,0,1]=4 420 B6R0.1 CCC(=O)\C=C\C H27445 [0,1,1,0,0,0|2,0,0]=4 421 B6R0.1 CCOC(=O)C=C A15493 [0,1,1,0,0,0|1,0,1]=4 422 B6R0.1 CCOC(=O)C=O L19207 [0,1,1,0,0,0|1,0,1]=4 423 B6R0.1 C\C=C\C(=O)OC A15363 [0,1,1,0,0,0|1,0,0]=3 424 B6R0.2 C(C(=O)O)C(=O)O 31715 [0,1,1,0,0,0|0,0,1]=3 425 B6R0.2 C(C(=O)O)C(=O)O A11526 [0,1,1,0,0,0|0,0,1]=3 426 B6R0.2 CC(=C)OC(=O)C A15618 [0,1,1,0,0,0|1,0,1]=4 427 B6R0.2 CC(=CC(=O)C)C A15111 [0,1,1,0,0,0|2,0,0]=4 428 B6R0.2 CC(=CC(=O)O)C A16865 [0,1,1,0,0,0|1,0,0]=3 429 B6R0.2 CC(CC(=O)O)O 43354 [0,1,1,0,0,0|0,0,2]=4 430 B6R0.2 CC(CC(=O)O)O H30426 [0,1,1,0,0,0|0,0,2]=4 431 B6R0.2 C\C(=C/C(=O)C)\[O-] H55532 [0,1,1,0,0,0|1,0,1]=4 432 B6R0.2 C\C(=C\C(=O)C)\N L08379 [0,1,1,0,0,0|2,0,0]=4 433 B6R0.2 C\C(=C\C(=O)C)\[O-] 10514 [0,1,1,0,0,0|1,0,1]=4 434 B6R0.2 C\C(=C\C(=O)C)\[O-] 10517 [0,1,1,0,0,0|1,0,1]=4 435 B6R0.2 C\C(=C\C(=O)C)\[O-] 10526 [0,1,1,0,0,0|1,0,1]=4 436 B6R0.2 C\C(=C\C(=O)C)\[O-] 10568 [0,1,1,0,0,0|1,0,1]=4 437 B6R0.2 C\C(=C\C(=O)C)\[O-] 12527 [0,1,1,0,0,0|1,0,1]=4 438 B6R0.2 C\C(=C\C(=O)C)\[O-] 12530 [0,1,1,0,0,0|1,0,1]=4 439 B6R0.2 C\C(=C\C(=O)C)\[O-] 12532 [0,1,1,0,0,0|1,0,1]=4 440 B6R0.2 C\C(=C\C(=O)C)\[O-] 12534 [0,1,1,0,0,0|1,0,1]=4 441 B6R0.2 C\C(=C\C(=O)C)\[O-] 12535 [0,1,1,0,0,0|1,0,1]=4 442 B6R0.2 C\C(=C\C(=O)C)\[O-] 12536 [0,1,1,0,0,0|1,0,1]=4 443 B6R0.2 C\C(=C\C(=O)C)\[O-] 12537 [0,1,1,0,0,0|1,0,1]=4 444 B6R0.2 C\C(=C\C(=O)C)\[O-] 12538 [0,1,1,0,0,0|1,0,1]=4 445 B6R0.2 C\C(=C\C(=O)C)\[O-] 13794 [0,1,1,0,0,0|1,0,1]=4 446 B6R0.2 C\C(=C\C(=O)C)\[O-] 14065 [0,1,1,0,0,0|1,0,1]=4 447 B6R0.2 C\C(=C\C(=O)C)\[O-] 14614 [0,1,1,0,0,0|1,0,1]=4 448 B6R0.2 C\C(=C\C(=O)C)\[O-] 18811 [0,1,1,0,0,0|1,0,1]=4 449 B6R0.2 C\C(=C\C(=O)C)\[O-] 22940 [0,1,1,0,0,0|1,0,1]=4 450 B6R0.2 C\C(=C\C(=O)C)\[O-] 30526 [0,1,1,0,0,0|1,0,1]=4 451 B6R0.2 C\C(=C\C(=O)C)\[O-] 30532 [0,1,1,0,0,0|1,0,1]=4 452 B6R0.2 C\C(=C\C(=O)C)\[O-] 39288 [0,1,1,0,0,0|1,0,1]=4 453 B6R0.2 C\C(=C\C(=O)C)\[O-] 39295 [0,1,1,0,0,0|1,0,1]=4 454 B6R0.2 C\C(=C\C(=O)C)\[O-] 39411 [0,1,1,0,0,0|1,0,1]=4 455 B6R0.2 C\C(=C\C(=O)C)\[O-] 39630 [0,1,1,0,0,0|1,0,1]=4 456 B6R0.2 C\C(=C\C(=O)C)\[O-] 41968 [0,1,1,0,0,0|1,0,1]=4 457 B6R0.2 C\C(=C\C(=O)C)\[O-] 42463 [0,1,1,0,0,0|1,0,1]=4 458 B6R0.2 C\C(=C\C(=O)C)\[O-] 44140 [0,1,1,0,0,0|1,0,1]=4 459 B6R0.2 C\C(=C\C(=O)C)\[O-] 78113 [0,1,1,0,0,0|1,0,1]=4 460 B6R0.2 C\C(=C\C(=O)C)\[O-] 81119 [0,1,1,0,0,0|1,0,1]=4 461 B6R0.2 C\C(=C\C(=O)C)\[O-] 89360 [0,1,1,0,0,0|1,0,1]=4 462 B6R0.2 C\C(=C\C(=O)C)\[O-] 89858 [0,1,1,0,0,0|1,0,1]=4 463 B6R0.2 C\C(=C\C(=O)C)\[O-] A14920 [0,1,1,0,0,0|1,0,1]=4 464 B6R0.2 C\C(=C\C(=O)C)\[O-] A18762 [0,1,1,0,0,0|1,0,1]=4 465 B6R0.2 C\C(=C\C(=O)C)\[O-] B24009 [0,1,1,0,0,0|1,0,1]=4 466 B6R0.2 C\C(=C\C(=O)C)\[O-] B24165 [0,1,1,0,0,0|1,0,1]=4 467 B6R0.2 C\C(=C\C(=O)C)\[O-] H55131 [0,1,1,0,0,0|1,0,1]=4 468 B6R0.2 C\C(=C\C(=O)C)\[O-] H60380 [0,1,1,0,0,0|1,0,1]=4 469 B6R0.3 C(C(=O)C(=O)O)Br L00720 [0,1,1,0,0,0|1,0,1]=4 470 B6R0.3 C(C(C(=O)O)N)O A15184 [0,1,1,0,0,0|0,0,2]=4 471 B6R0.3 C([C@@H](C(=O)O)N)O A11179 [0,1,1,0,0,0|0,0,2]=4 472 B6R0.3 C([C@H](C(=O)O)N)O A11353 [0,1,1,0,0,0|0,0,2]=4 473 B6R0.3 C\C(=N/O)\C(=O)C A14339 [0,1,1,0,0,0|2,0,0]=4 474 B6R0.3 C\C=C(/C)\C(=O)C L13548 [0,1,1,0,0,0|2,0,0]=4 475 B6R0.3 C\C=C(/C)\C(=O)O A13905 [0,1,1,0,0,0|1,0,0]=3 476 B6R0.4 C(C(=O)O)NC=O H31053 [0,1,1,0,0,0|0,0,2]=4 477 B6R0.4 C=CCCC(=O)O A13991 [0,1,1,0,0,0|1,0,1]=4 478 B6R0.4 CC(=O)OCC=C 41353 [0,1,1,0,0,0|1,0,1]=4 479 B6R0.4 CC(=O)\C=C\OC A11235 [0,1,1,0,0,0|1,0,0]=3 480 B6R0.4 CC\C=C\C(=O)O A12689 [0,1,1,0,0,0|1,0,0]=3 481 B6R0.6 CCC\C=C\C=O A11513 [0,1,1,0,0,0|2,0,0]=4 482 B6R0.6 C\C=C\C=C\C=O A13200 [0,1,1,0,0,0|2,0,0]=4 483 B6R0.6 C\C=C\C=C\CO A12660 [0,1,1,0,0,0|2,0,0]=4 484 B8R1.2 c1c(cncn1)C=O H54448 [0,1,0,0,0,1|2,0,0]=4 485 B8R1.2 c1cc(cnc1)C=O A14607 [0,1,0,0,0,1|2,0,0]=4 486 B8R1.2 c1ccc(cc1)C=O 30749 [0,1,0,0,0,1|2,0,0]=4 487 B8R1.2 c1ccc(cc1)C=O A10348 [0,1,0,0,0,1|2,0,0]=4 488 B8R1.2 c1ccc(cc1)C=O L19475 [0,1,0,0,0,1|2,0,0]=4 489 B8R1.2 c1ccc(cc1)I=O B24531 [0,1,0,0,0,1|2,0,0]=4 490 B8R1.2 c1ccc(cc1)[As]=O A14674 [0,1,0,0,0,1|2,0,0]=4 491 B8R1.2 c1ccnc(c1)C=O A11391 [0,1,0,0,0,1|2,0,0]=4 492 B8R1.2 c1cnccc1C=O A10656 [0,1,0,0,0,1|2,0,0]=4 493 B8R1.3 C1=CC(=O)C=CC1=O A13162 [0,1,0,0,0,1|2,0,0]=4 494 B8R1.3 C1C(=O)OCC(=O)O1 B20096 [0,1,0,0,0,1|1,0,1]=4 495 B8R1.3 Cc1ccc(=O)[nH]n1 A14471 [0,1,0,0,0,1|2,0,0]=4 496 B8R1.3 c1cc(n[nH]c1=O)Cl H61837 [0,1,0,0,0,1|2,0,0]=4 497 B8R1.4 C1C(=O)OC(=O)CO1 B24498 [0,1,0,0,0,1|1,0,1]=4 498 B8R1.4 C1CC(=CC(=O)C1)N A11474 [0,1,0,0,0,1|2,0,0]=4 499 B8R1.4 CC1=CC(=O)CCC1 A15704 [0,1,0,0,0,1|2,0,0]=4 500 B8R1.4 c1c(=O)[nH]c(=O)[nH]n1 A14389 [0,1,0,0,0,1|2,0,0]=4 501 B8R1.4 c1c[nH]c(=O)[nH]c1=O A15570 [0,1,0,0,0,1|2,0,0]=4 502 B8R1.4 c1c[nH]c(=O)[nH]c1=S H61919 [0,1,0,0,0,1|2,0,0]=4 503 B8R1.4 c1c[nH]c(=O)nc1N A14731 [0,1,0,0,0,1|2,0,0]=4 504 B8R1.4 c1c[nH]c(=S)[nH]c1=O A18119 [0,1,0,0,0,1|2,0,0]=4 505 B8R1.4 c1cnc([nH]c1=O)N H54228 [0,1,0,0,0,1|2,0,0]=4 506 B8R1.5 Cc1ccc[nH]c1=O A12700 [0,1,0,0,0,1|2,0,0]=4 507 B8R1.5 Cn1ccccc1=O B24244 [0,1,0,0,0,1|2,0,0]=4 508 B8R1.5 c1c(c(=O)nc[nH]1)Br H35395 [0,1,0,0,0,1|2,0,0]=4 509 B8R1.1 C1=CC(=O)O[C@@H]1CO L11919 [0,2,0,0,0,0|1,0,0]=3 510 B8R1.1 COC1=CC(=O)NC1 L19344 [0,2,0,0,0,0|2,0,0]=4 511 B8R1.1 Cc1cc(no1)C#N H61553 [0,2,0,0,0,0|2,0,0]=4 512 B8R1.1 Cc1cc(no1)CO H61948 [0,2,0,0,0,0|1,0,1]=4 513 B8R1.1 Cc1cc(on1)CO H63114 [0,2,0,0,0,0|1,0,1]=4 514 B8R1.1 Cc1ccc(o1)C=O A13264 [0,2,0,0,0,0|1,0,0]=3 515 B8R1.1 Cc1ccc(o1)SC B21998 [0,2,0,0,0,0|1,1,0]=4 516 B8R1.1 Cc1ccc(s1)C=O A11119 [0,2,0,0,0,0|1,1,0]=4 517 B8R1.1 c1c(coc1C=O)Br H26994 [0,2,0,0,0,0|1,0,0]=3 518 B8R1.1 c1c(csc1C=O)Br A13304 [0,2,0,0,0,0|1,1,0]=4 519 B8R1.1 c1cc(oc1C=O)Br B22536 [0,2,0,0,0,0|1,0,0]=3 520 B8R1.1 c1cc(oc1C=O)Cl L19971 [0,2,0,0,0,0|1,0,0]=3 521 B8R1.1 c1cc(oc1C=O)I L19670 [0,2,0,0,0,0|1,0,0]=3 522 B8R1.1 c1cc(sc1C=O)Br A13381 [0,2,0,0,0,0|1,1,0]=4 523 B8R1.1 c1cc(sc1C=O)Cl B22833 [0,2,0,0,0,0|1,1,0]=4 524 B8R1.7 B(c1ccco1)(O)O B23842 [0,2,0,0,0,0|1,0,1]=4 525 B8R1.7 B(c1ccoc1)(O)O L19834 [0,2,0,0,0,0|1,0,1]=4 526 B8R1.7 CC(=O)c1cc[nH]c1 A12073 [0,2,0,0,0,0|2,0,0]=4 527 B8R1.7 CC(=O)c1ccc[nH]1 A14593 [0,2,0,0,0,0|2,0,0]=4 528 B8R1.7 CC(=O)c1ccco1 A14938 [0,2,0,0,0,0|1,0,0]=3 529 B8R1.7 CC(=O)c1cccs1 A13062 [0,2,0,0,0,0|1,1,0]=4 530 B8R1.7 CC(=O)c1ccoc1 H34071 [0,2,0,0,0,0|1,0,0]=3 531 B8R1.7 CC(=O)c1ccsc1 A11078 [0,2,0,0,0,0|1,1,0]=4 532 B8R1.7 c1c(ocn1)C(=O)O H30179 [0,2,0,0,0,0|2,0,0]=4 533 B8R1.7 c1c[nH]cc1C(=O)O H55383 [0,2,0,0,0,0|2,0,0]=4 534 B8R1.7 c1c[nH]nc1C(=O)O B25732 [0,2,0,0,0,0|2,0,0]=4 535 B8R1.7 c1cc([nH]c1)C(=O)O L13756 [0,2,0,0,0,0|2,0,0]=4 536 B8R1.7 c1cc(oc1)C(=O)Cl L06960 [0,2,0,0,0,0|1,0,0]=3 537 B8R1.7 c1cc(oc1)C(=O)N B25075 [0,2,0,0,0,0|1,0,0]=3 538 B8R1.7 c1cc(oc1)C(=O)O A11454 [0,2,0,0,0,0|1,0,0]=3 539 B8R1.7 c1cc(oc1)C(=S)N H51831 [0,2,0,0,0,0|1,1,0]=4 540 B8R1.7 c1cc(sc1)C(=O)Cl A14641 [0,2,0,0,0,0|1,1,0]=4 541 B8R1.7 c1cc(sc1)C(=O)N A15219 [0,2,0,0,0,0|1,1,0]=4 542 B8R1.7 c1cc(sc1)C(=O)O A12514 [0,2,0,0,0,0|1,1,0]=4 543 B8R1.7 c1cc(sc1)C(=O)[O-] H64950 [0,2,0,0,0,0|1,1,0]=4 544 B8R1.7 c1cc(sc1)[N+](=O)[O-] A17464 [0,2,0,0,0,0|1,1,0]=4 545 B8R1.7 c1cnoc1C(=O)Cl A14625 [0,2,0,0,0,0|1,0,0]=3 546 B8R1.7 c1cnoc1C(=O)O A13739 [0,2,0,0,0,0|1,0,0]=3 547 B8R1.7 c1cocc1C(=O)O L11629 [0,2,0,0,0,0|1,0,0]=3 548 B8R1.7 c1conc1C(=O)O H58438 [0,2,0,0,0,0|1,0,0]=3 549 B8R1.7 c1cscc1C(=O)Cl H61428 [0,2,0,0,0,0|1,1,0]=4 550 B8R1.7 c1cscc1C(=O)O A15712 [0,2,0,0,0,0|1,1,0]=4 551 B8R1.8 CCCc1ccco1 B21703 [0,2,0,0,0,0|2,0,0]=4 552 B8R1.8 CSCc1ccco1 B21691 [0,2,0,0,0,0|1,1,0]=4 553 B8R1.11 Cc1ccsc1C=O A13961 [0,2,0,0,0,0|1,1,0]=4 554 B8R1.11 Cc1ccsc1C=O L14741 [0,2,0,0,0,0|1,1,0]=4 555 B8R1.11 Cn1cccc1C=O A11163 [0,2,0,0,0,0|2,0,0]=4 556 B8R1.11 c1csc(c1Br)C=O L19386 [0,2,0,0,0,0|1,1,0]=4 557 B8R1.18 C=C1CC(=O)OC1=O B25216 [0,2,0,0,0,0|1,0,1]=4 558 B8R1.18 CC1=CC(=O)OC1=O L05238 [0,2,0,0,0,0|1,0,0]=3 559 B8R1.18 CC1C(=O)C=C(O1)C A12182 [0,2,0,0,0,0|1,0,0]=3 560 B8R1.50 CN1C(=O)C=CC1=O L00437 [0,2,0,0,0,0|2,0,0]=4 561 B8R1.50 Cc1c(c(no1)N)Br B20138 [0,2,0,0,0,0|2,0,0]=4 562 B8R1.50 Cc1c(c(on1)C)Br A14179 [0,2,0,0,0,0|2,0,0]=4 563 B8R1.50 Cc1c(c(on1)C)I A19911 [0,2,0,0,0,0|2,0,0]=4 564 B8R1.50 Cc1c(noc1N)C L12191 [0,2,0,0,0,0|2,0,0]=4 565 B8R1.50 Cc1c(noc1N)C L18668 [0,2,0,0,0,0|2,0,0]=4 566 B8R1.22 c1cccc(=O)cc1 L00473 [0,0,0,0,0,2|2,0,0]=4