0 B6R0.1 CCC(=O)OCC 15498 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 CCC(=O)OCC A16650 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 CCC(=O)SCC B24918 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.1 CCC(=O)\C=C\C H27445 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.1 CCCC(=O)C=C L07660 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.1 CCCC(=O)CC B20791 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.1 CCCC(=O)NN L01971 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 CCCC(=O)OC L04250 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 CCCC(=O)SC B22144 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CCCC(C)C#C L09296 [0,0,0,0,0,0|1,0,3]=4 10 B6R0.1 CCCC(C)C=O B24199 [0,0,0,0,0,0|0,0,2]=2 11 B6R0.1 CCCC(C=C)O A19672 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.1 CCC\C(=N\O)\N H50888 [0,0,0,0,0,0|2,0,2]=4 13 B6R0.1 CCOC(=O)C#C A15068 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.1 CCOC(=O)C#N L15777 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.1 CCOC(=O)C=C A15493 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.1 CCOC(=O)C=O L19207 [0,0,0,0,0,0|2,0,0]=2 17 B6R0.1 CCOC(=O)CBr A10448 [0,0,0,0,0,0|3,0,1]=4 18 B6R0.1 CCOC(=O)CCl A15554 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.1 CCOC(=O)CF H61340 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.1 CCOC(=O)CI B24177 [0,0,0,0,0,0|3,0,1]=4 21 B6R0.1 CCOC(=O)CN A10315 [0,0,0,0,0,0|3,0,1]=4 22 B6R0.1 CCOC(=O)CO 41475 [0,0,0,0,0,0|2,0,2]=4 23 B6R0.1 CCOC(=O)CS A14321 [0,0,0,0,0,0|2,1,1]=4 24 B6R0.1 CCOC(=O)NN A13860 [0,0,0,0,0,0|4,0,0]=4 25 B6R0.1 CCO\C(=N\O)\C A11006 [0,0,0,0,0,0|2,0,1]=3 26 B6R0.1 CC\C=C(/C)\C=O A15729 [0,0,0,0,0,0|0,0,0]=0 27 B6R0.1 C\C=C\C(=O)OC A15363 [0,0,0,0,0,0|3,0,1]=4 28 B5R0.1 C(=C/Cl)/C(=O)O A14798 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 C(=C\Cl)/C(=O)O A15527 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 C(CBr)C(=O)Cl A10846 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 C(CBr)C(=O)O A11573 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 C(CCl)C(=O)Cl B25698 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 C(CCl)C(=O)O B21744 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.1 C(CI)C(=O)O L02655 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.1 C(CN)C(=O)N H65365 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 C(CN)C(=O)O A16665 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 C(CS)C(=O)O A13261 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 C(OC(=O)Cl)Cl L09527 [1,0,0,0,0,0|3,0,0]=4 39 B5R0.1 C=C(CCO)Br H34119 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 CC#CC(=O)O A15542 [1,0,0,0,0,0|1,0,2]=4 41 B5R0.1 CC(=C)CCO B23398 [1,0,0,0,0,0|1,0,1]=3 42 B5R0.1 CC(=CC=O)C B22226 [1,0,0,0,0,0|1,0,2]=4 43 B5R0.1 CC(=CCBr)C A13388 [1,0,0,0,0,0|1,0,1]=3 44 B5R0.1 CC(=CCCl)C A16545 [1,0,0,0,0,0|1,0,1]=3 45 B5R0.1 CC(=CCO)C A16089 [1,0,0,0,0,0|1,0,1]=3 46 B5R0.1 CC(=CCO)C H36436 [1,0,0,0,0,0|1,0,1]=3 47 B5R0.1 CC(=O)CC#N H64536 [1,0,0,0,0,0|1,0,2]=4 48 B5R0.1 CC(=O)CCO L11456 [1,0,0,0,0,0|1,0,1]=3 49 B5R0.1 CC(=O)CSC B24149 [1,0,0,0,0,0|1,0,1]=3 50 B5R0.1 CC(=O)NCO A13820 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.1 CC(=O)OC=C A16247 [1,0,0,0,0,0|1,0,2]=4 52 B5R0.1 CC(=O)OCBr H56755 [1,0,0,0,0,0|2,0,0]=3 53 B5R0.1 CCCC(=C)C H53373 [1,0,0,0,0,0|0,0,1]=2 54 B5R0.1 CCCC(=O)C L13262 [1,0,0,0,0,0|0,0,1]=2 55 B5R0.1 CCCC(=O)Cl A17575 [1,0,0,0,0,0|1,0,1]=3 56 B5R0.1 CCCC(=O)N A12494 [1,0,0,0,0,0|1,0,1]=3 57 B5R0.1 CCCC(=O)O L13189 [1,0,0,0,0,0|1,0,1]=3 58 B5R0.1 CCCC(=O)[O-] A11079 [1,0,0,0,0,0|1,0,1]=3 59 B5R0.1 CCCC(C)Br A17205 [1,0,0,0,0,0|1,0,2]=4 60 B5R0.1 CCCC(C)C L03001 [1,0,0,0,0,0|0,0,3]=4 61 B5R0.1 CCCC(C)O B21217 [1,0,0,0,0,0|0,0,3]=4 62 B5R0.1 CCCC(C)[Zn+] H58078 [1,0,0,0,0,0|1,0,2]=4 63 B5R0.1 CCC[C@H](C)O L09314 [1,0,0,0,0,0|0,0,3]=4 64 B5R0.1 CCC[N+](=O)[O-] A11975 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.1 CCNC(=N)N B21315 [1,0,0,0,0,0|3,0,0]=4 66 B5R0.1 CCNC(=O)C L10300 [1,0,0,0,0,0|1,0,0]=2 67 B5R0.1 CCNC(=O)N B24040 [1,0,0,0,0,0|2,0,0]=3 68 B5R0.1 CCNC(=S)N B24761 [1,0,0,0,0,0|2,1,0]=4 69 B5R0.1 CCNC(C)C L04089 [1,0,0,0,0,0|1,0,2]=4 70 B5R0.1 CCOC(=N)C A18618 [1,0,0,0,0,0|2,0,0]=3 71 B5R0.1 CCOC(=O)C 22912 [1,0,0,0,0,0|1,0,0]=2 72 B5R0.1 CCOC(=O)C 31344 [1,0,0,0,0,0|1,0,0]=2 73 B5R0.1 CCOC(=O)C 39177 [1,0,0,0,0,0|1,0,0]=2 74 B5R0.1 CCOC(=O)C 40977 [1,0,0,0,0,0|1,0,0]=2 75 B5R0.1 CCOC(=O)C L10925 [1,0,0,0,0,0|1,0,0]=2 76 B5R0.1 CCOC(=O)Cl L06311 [1,0,0,0,0,0|2,0,0]=3 77 B5R0.1 CCOC(=O)N 44804 [1,0,0,0,0,0|2,0,0]=3 78 B5R0.1 CCOC(=S)[S-] A11450 [1,0,0,0,0,0|2,1,0]=4 79 B5R0.1 CCO[SiH](C)C L16475 [1,0,0,0,0,0|1,1,1]=4 80 B5R0.1 CCO[SiH](C)C L16476 [1,0,0,0,0,0|1,1,1]=4 81 B5R0.1 CCSC(=O)C A10680 [1,0,0,0,0,0|1,0,0]=2 82 B5R0.1 CNCC(=O)N H65993 [1,0,0,0,0,0|2,0,1]=4 83 B5R0.1 CNCC(=O)O A14594 [1,0,0,0,0,0|2,0,1]=4 84 B5R0.1 CNCC(=O)O B25536 [1,0,0,0,0,0|2,0,1]=4 85 B5R0.1 COCC(=O)Cl L03210 [1,0,0,0,0,0|2,0,1]=4 86 B5R0.1 COCC(=O)O B22917 [1,0,0,0,0,0|2,0,1]=4 87 B5R0.1 CSCC(=O)O B22531 [1,0,0,0,0,0|2,0,1]=4 88 B5R0.1 CSCS(=O)C L00510 [1,0,0,0,0,0|2,0,1]=4 89 B5R0.1 C\C(=C\C#N)\N L05316 [1,0,0,0,0,0|2,0,1]=4 90 B5R0.1 C\C(=C\CCl)\Cl L20334 [1,0,0,0,0,0|2,0,0]=3 91 B5R0.1 C\C=C\C(=O)C L13031 [1,0,0,0,0,0|0,0,1]=2 92 B5R0.1 C\C=C\C(=O)Cl A13710 [1,0,0,0,0,0|1,0,1]=3 93 B5R0.1 C\C=C\C(=O)O A15765 [1,0,0,0,0,0|1,0,1]=3 94 B5R0.2 C#C\C=C\CO L10266 [1,0,0,0,0,0|2,0,1]=4 95 B5R0.2 C(CO)NC=O H52345 [1,0,0,0,0,0|2,0,1]=4 96 B5R0.2 C(\C=C/CCl)Cl A18956 [1,0,0,0,0,0|2,0,1]=4 97 B5R0.2 C(\C=C/CO)O A19182 [1,0,0,0,0,0|1,0,2]=4 98 B5R0.2 CCCCC=C B20271 [1,0,0,0,0,0|1,0,2]=4 99 B5R0.2 CCCCC=O B21389 [1,0,0,0,0,0|0,0,2]=3 100 B5R0.2 CCCOC=O A18090 [1,0,0,0,0,0|1,0,1]=3 101 B5R0.2 CCC\C=C/C H53506 [1,0,0,0,0,0|1,0,1]=3 102 B5R0.2 CCC\C=C\C B22289 [1,0,0,0,0,0|1,0,1]=3 103 B5R0.2 CCC\C=C\C H53472 [1,0,0,0,0,0|1,0,1]=3 104 B5R0.2 CCC\C=N\O A11420 [1,0,0,0,0,0|1,0,2]=4 105 B5R0.2 CCOCC=C B22276 [1,0,0,0,0,0|2,0,1]=4 106 B5R0.2 CCO\C=C\C H26319 [1,0,0,0,0,0|2,0,0]=3 107 B5R0.2 CCSCC=C L12847 [1,0,0,0,0,0|2,0,1]=4 108 B5R0.2 CC\C=C/CC H53485 [1,0,0,0,0,0|1,0,1]=3 109 B5R0.2 CC\C=C/CO A14262 [1,0,0,0,0,0|0,0,2]=3 110 B5R0.2 CC\C=C\C=O L06108 [1,0,0,0,0,0|0,0,0]=1 111 B5R0.2 CC\C=C\CC L10311 [1,0,0,0,0,0|1,0,1]=3 112 B5R0.2 CSCCC=O A14774 [1,0,0,0,0,0|1,0,2]=4 113 B5R0.2 C\C=C\C=C\C H53404 [1,0,0,0,0,0|1,0,1]=3 114 B5R0.2 C\C=C\CC=C B20060 [1,0,0,0,0,0|1,0,2]=4 115 B5R0.3 C(=O)C(C=O)Br H31030 [1,0,0,0,0,0|2,0,1]=4 116 B5R0.3 CCC(=C)C=O B21839 [1,0,0,0,0,0|0,0,1]=2 117 B5R0.3 CCC(=C)CC L11553 [1,0,0,0,0,0|1,0,2]=4 118 B5R0.3 CCC(=O)C=C L06829 [1,0,0,0,0,0|2,0,0]=3 119 B5R0.3 CCC(=O)CBr L12081 [1,0,0,0,0,0|2,0,1]=4 120 B5R0.3 CCC(=O)CC A15297 [1,0,0,0,0,0|2,0,1]=4 121 B5R0.3 CCC(=O)OC A14944 [1,0,0,0,0,0|3,0,0]=4 122 B5R0.3 CCC(C)C=C L11525 [1,0,0,0,0,0|1,0,1]=3 123 B5R0.3 CCC(C)C=O A19650 [1,0,0,0,0,0|0,0,1]=2 124 B5R0.3 CCC(C)CBr H27078 [1,0,0,0,0,0|1,0,2]=4 125 B5R0.3 CCC(C)CC L03133 [1,0,0,0,0,0|1,0,2]=4 126 B5R0.3 CCC(C)CO B21825 [1,0,0,0,0,0|0,0,3]=4 127 B5R0.3 CCC(C)CS B21949 [1,0,0,0,0,0|0,1,2]=4 128 B5R0.3 CCC(C)NC H27547 [1,0,0,0,0,0|2,0,1]=4 129 B5R0.3 CCC(C)OC H53427 [1,0,0,0,0,0|2,0,1]=4 130 B5R0.3 CCC(C)SC B21942 [1,0,0,0,0,0|2,0,1]=4 131 B5R0.3 CCC(C=C)O B20155 [1,0,0,0,0,0|2,0,1]=4 132 B5R0.3 CC[C@H](C)CN L14063 [1,0,0,0,0,0|1,0,2]=4 133 B5R0.3 CC\C(=N\O)\C L08196 [1,0,0,0,0,0|1,0,1]=3 134 B5R0.3 CC\C(=N\O)\N H50889 [1,0,0,0,0,0|2,0,1]=4 135 B5R0.3 COC(=O)C=C A13128 [1,0,0,0,0,0|3,0,0]=4 136 B5R0.3 C\C=C(/C)\C=O L08113 [1,0,0,0,0,0|0,0,0]=1 137 B7R0.2 CC(C)NC(=O)C=C H66262 [0,1,0,0,0,0|3,0,0]=4 138 B7R0.3 C=CC(=O)OCCBr L12502 [0,1,0,0,0,0|3,0,0]=4 139 B7R0.3 C=CC(=O)OCCO B24815 [0,1,0,0,0,0|3,0,0]=4 140 B7R0.3 CCCOC(=O)C=C L09714 [0,1,0,0,0,0|2,0,1]=4 141 B7R0.3 CC\C(=C\CCBr)\C L19407 [0,1,0,0,0,0|1,0,1]=3 142 B7R0.5 CCCC(=O)C(=O)C L04669 [0,1,0,0,0,0|1,0,1]=3 143 B7R0.5 CCCC(C(=O)O)Br L07047 [0,1,0,0,0,0|1,0,2]=4 144 B7R0.5 CCCC(C(=O)O)N A15900 [0,1,0,0,0,0|1,0,2]=4 145 B7R0.5 CCCC(C)C(=O)Cl L02725 [0,1,0,0,0,0|0,0,2]=3 146 B7R0.5 CCCC(C)C(=O)O A13873 [0,1,0,0,0,0|0,0,2]=3 147 B7R0.5 CCC[C@@H](C(=O)O)N L08658 [0,1,0,0,0,0|1,0,2]=4 148 B7R0.5 CCC[C@H](C(=O)O)N B23444 [0,1,0,0,0,0|1,0,2]=4 149 B7R0.5 CCOC(=O)C(=C)C A17518 [0,1,0,0,0,0|3,0,0]=4 150 B7R0.5 CCOC(=O)C(=O)C A15045 [0,1,0,0,0,0|2,0,0]=3 151 B7R0.5 CCOC(=O)C(=O)Cl A14653 [0,1,0,0,0,0|2,0,0]=3 152 B7R0.5 CCOC(=O)C(=O)[O-] H35403 [0,1,0,0,0,0|2,0,0]=3 153 B7R0.5 CCOC(=S)C(=O)N H31447 [0,1,0,0,0,0|2,0,0]=3 154 B7R0.5 CC\C=C(/C)\C(=O)O A16587 [0,1,0,0,0,0|0,0,0]=1 155 B7R0.5 CC\C=C(/C)\C(=O)O H60391 [0,1,0,0,0,0|0,0,0]=1 156 B7R0.7 CCOC(=O)\C=C\C A12529 [0,1,0,0,0,0|3,0,0]=4 157 B7R0.10 CCC(=O)C(=O)CC L06655 [0,1,0,0,0,0|2,0,1]=4 158 B7R0.10 C\C=C(/C)\C(=O)OC A11964 [0,1,0,0,0,0|2,0,0]=3 159 B7R0.11 CCO[Si](C)(C)C=C L16699 [0,1,0,0,0,0|2,1,0]=4 160 B7R1.1 C1C=CC=C1C=O 39254 [0,0,0,1,0,0|0,0,2]=3 161 B7R1.1 C1C=CC=C1C=O 44292 [0,0,0,1,0,0|0,0,2]=3 162 B7R1.1 C1CC=C(C1)C#N H25836 [0,0,0,1,0,0|1,0,1]=3 163 B7R1.1 C1CCC(=NO)C1 B24961 [0,0,0,1,0,0|1,0,2]=4 164 B7R1.1 C1CCC(C1)C=O H56609 [0,0,0,1,0,0|0,0,2]=3 165 B7R1.1 C=CC1=CC=CC1 17450 [0,0,0,1,0,0|1,0,2]=4 166 B7R1.1 C=CC1CCCC1 H26230 [0,0,0,1,0,0|1,0,2]=4 167 B7R1.1 CC=C1CCCC1 B20209 [0,0,0,1,0,0|1,0,1]=3 168 B7R1.1 c1c(nc[nH]1)C=O B25050 [0,0,0,1,0,0|2,0,1]=4 169 B7R1.1 c1c(ncs1)C=O H64028 [0,0,0,1,0,0|2,0,1]=4 170 B7R1.1 c1c(nns1)C=O L20211 [0,0,0,1,0,0|3,0,0]=4 171 B7R1.1 c1c(scn1)C=O H60138 [0,0,0,1,0,0|2,0,1]=4 172 B7R1.1 c1c[nH]cc1C=O H35559 [0,0,0,1,0,0|1,0,2]=4 173 B7R1.1 c1cc([nH]c1)C=O A12838 [0,0,0,1,0,0|1,0,2]=4 174 B7R1.1 c1cc(oc1)C=O 31305 [0,0,0,1,0,0|1,0,2]=4 175 B7R1.1 c1cc(oc1)C=O A16167 [0,0,0,1,0,0|1,0,2]=4 176 B7R1.1 c1cc(sc1)C=O A14344 [0,0,0,1,0,0|1,0,2]=4 177 B7R1.1 c1cocc1C=O A11334 [0,0,0,1,0,0|1,0,2]=4 178 B7R1.1 c1cscc1C=O A14628 [0,0,0,1,0,0|1,0,2]=4 179 B7R1.2 Cc1c[nH]c(n1)C A11949 [0,0,0,1,0,0|2,0,1]=4 180 B7R1.2 Cc1cc(n[nH]1)C A10157 [0,0,0,1,0,0|2,0,1]=4 181 B7R1.2 Cc1cc(on1)C A12217 [0,0,0,1,0,0|1,0,2]=4 182 B7R1.2 Cc1ccc(o1)C A12833 [0,0,0,1,0,0|2,0,1]=4 183 B7R1.2 Cc1ccc(s1)C A10869 [0,0,0,1,0,0|2,0,1]=4 184 B7R1.2 Cc1csc(n1)C A13604 [0,0,0,1,0,0|1,1,1]=4 185 B7R1.2 Cn1cc(cn1)Br H64768 [0,0,0,1,0,0|3,0,0]=4 186 B7R1.2 Cn1cc(cn1)N H33728 [0,0,0,1,0,0|3,0,0]=4 187 B7R1.2 Cn1cc[n+](c1)C H27788 [0,0,0,1,0,0|3,0,0]=4 188 B7R1.2 Cn1cc[n+](c1)C H59928 [0,0,0,1,0,0|3,0,0]=4 189 B7R1.3 C1CC=CC(=O)C1 A15435 [0,0,0,1,0,0|2,0,1]=4 190 B7R1.3 C1COC(=O)C=C1 L14909 [0,0,0,1,0,0|3,0,0]=4 191 B7R1.3 CC1=CCC=CC1 B20298 [0,0,0,1,0,0|1,0,2]=4 192 B7R1.3 CC1=CCCCC1 L15014 [0,0,0,1,0,0|1,0,1]=3 193 B7R1.3 Cc1ccccc1 16371 [0,0,0,1,0,0|1,0,2]=4 194 B7R1.3 Cc1ccccc1 19376 [0,0,0,1,0,0|1,0,2]=4 195 B7R1.3 Cc1ccccc1 19399 [0,0,0,1,0,0|1,0,2]=4 196 B7R1.3 Cc1ccccc1 19402 [0,0,0,1,0,0|1,0,2]=4 197 B7R1.3 Cc1ccccc1 22903 [0,0,0,1,0,0|1,0,2]=4 198 B7R1.3 Cc1ccccc1 31755 [0,0,0,1,0,0|1,0,2]=4 199 B7R1.3 Cc1ccccc1 41464 [0,0,0,1,0,0|1,0,2]=4 200 B7R1.3 Cc1ccccc1 41841 [0,0,0,1,0,0|1,0,2]=4 201 B7R1.3 Cc1ccccc1 43061 [0,0,0,1,0,0|1,0,2]=4 202 B7R1.3 Cc1ccccc1 47136 [0,0,0,1,0,0|1,0,2]=4 203 B7R1.3 Cc1ccccc1 L10967 [0,0,0,1,0,0|1,0,2]=4 204 B7R1.3 Cc1ccccc1 L13317 [0,0,0,1,0,0|1,0,2]=4 205 B7R1.3 Cc1cccnc1 A14012 [0,0,0,1,0,0|1,0,2]=4 206 B7R1.3 Cc1ccncc1 A15595 [0,0,0,1,0,0|2,0,1]=4 207 B7R1.3 Cc1ccnnc1 L09749 [0,0,0,1,0,0|2,0,1]=4 208 B7R1.3 Cc1cncnc1 L19638 [0,0,0,1,0,0|2,0,1]=4 209 B7R1.4 C1CC(C(=O)C1)Cl B22573 [0,0,0,1,0,0|1,0,2]=4 210 B7R1.4 CC1C(=O)CCO1 B20890 [0,0,0,1,0,0|1,0,1]=3 211 B7R1.4 CC1C(=O)CCS1 L10083 [0,0,0,1,0,0|1,0,1]=3 212 B7R1.4 CN1CCCC1=O 38986 [0,0,0,1,0,0|1,0,1]=3 213 B7R1.4 CN1CCCC1=O 39176 [0,0,0,1,0,0|1,0,1]=3 214 B7R1.4 CN1CCCC1=O 43741 [0,0,0,1,0,0|1,0,1]=3 215 B7R1.4 CN1CCCC1=O 43894 [0,0,0,1,0,0|1,0,1]=3 216 B7R1.4 CN1CCCC1=O 44063 [0,0,0,1,0,0|1,0,1]=3 217 B7R1.4 CN1CCCC1=O A12260 [0,0,0,1,0,0|1,0,1]=3 218 B7R1.4 Cc1c[nH]nc1C H37099 [0,0,0,1,0,0|3,0,0]=4 219 B7R1.4 Cc1ccoc1C L15705 [0,0,0,1,0,0|2,0,1]=4 220 B7R1.4 Cc1ccsc1Br L11393 [0,0,0,1,0,0|2,0,1]=4 221 B7R1.4 Cc1ccsc1C H31641 [0,0,0,1,0,0|2,0,1]=4 222 B7R1.4 Cc1ccsc1Cl H27957 [0,0,0,1,0,0|2,0,1]=4 223 B4R0.1 C(=O)C(=O)O A16058 [2,0,0,0,0,0|2,0,0]=4 224 B4R0.1 C(=O)C(=O)O B25149 [2,0,0,0,0,0|2,0,0]=4 225 B4R0.1 C(C(=O)Br)Br A19580 [2,0,0,0,0,0|2,0,0]=4 226 B4R0.1 C(C(=O)Cl)Cl A15846 [2,0,0,0,0,0|2,0,0]=4 227 B4R0.1 C(C(=O)Cl)I L04428 [2,0,0,0,0,0|2,0,0]=4 228 B4R0.1 C(C(=O)N)Br A11926 [2,0,0,0,0,0|2,0,0]=4 229 B4R0.1 C(C(=O)N)Cl A15238 [2,0,0,0,0,0|2,0,0]=4 230 B4R0.1 C(C(=O)N)I A14715 [2,0,0,0,0,0|2,0,0]=4 231 B4R0.1 C(C(=O)N)N A11128 [2,0,0,0,0,0|2,0,0]=4 232 B4R0.1 C(C(=O)O)Br A14403 [2,0,0,0,0,0|2,0,0]=4 233 B4R0.1 C(C(=O)O)Cl 41724 [2,0,0,0,0,0|2,0,0]=4 234 B4R0.1 C(C(=O)O)Cl A11482 [2,0,0,0,0,0|2,0,0]=4 235 B4R0.1 C(C(=O)O)I A12410 [2,0,0,0,0,0|2,0,0]=4 236 B4R0.1 C(C(=O)O)N 36435 [2,0,0,0,0,0|2,0,0]=4 237 B4R0.1 C(C(=O)O)N 43497 [2,0,0,0,0,0|2,0,0]=4 238 B4R0.1 C(C(=O)O)N A12162 [2,0,0,0,0,0|2,0,0]=4 239 B4R0.1 C(C(=O)O)N A13816 [2,0,0,0,0,0|2,0,0]=4 240 B4R0.1 C(C(=O)O)N J60154 [2,0,0,0,0,0|2,0,0]=4 241 B4R0.1 C(C(=O)O)N J61855 [2,0,0,0,0,0|2,0,0]=4 242 B4R0.1 C(C(=O)O)N J62407 [2,0,0,0,0,0|2,0,0]=4 243 B4R0.1 C(C(=O)O)N J62527 [2,0,0,0,0,0|2,0,0]=4 244 B4R0.1 C(C(=O)O)N J64365 [2,0,0,0,0,0|2,0,0]=4 245 B4R0.1 C(C(=O)O)N J67094 [2,0,0,0,0,0|2,0,0]=4 246 B4R0.1 C(C(=O)O)N J67147 [2,0,0,0,0,0|2,0,0]=4 247 B4R0.1 C(C(=O)O)N J67349 [2,0,0,0,0,0|2,0,0]=4 248 B4R0.1 C(C(=O)O)O A12511 [2,0,0,0,0,0|2,0,0]=4 249 B4R0.1 C(C(=O)O)O L14980 [2,0,0,0,0,0|2,0,0]=4 250 B4R0.1 C(C(=O)O)S B20391 [2,0,0,0,0,0|2,0,0]=4 251 B4R0.1 C(C(=O)[O-])Br L14983 [2,0,0,0,0,0|2,0,0]=4 252 B4R0.1 C(C(=O)[O-])Cl A12379 [2,0,0,0,0,0|2,0,0]=4 253 B4R0.1 C(C(=O)[O-])O 39456 [2,0,0,0,0,0|2,0,0]=4 254 B4R0.1 C(C(=O)[O-])O A12341 [2,0,0,0,0,0|2,0,0]=4 255 B4R0.1 C(C(=O)[O-])S 45557 [2,0,0,0,0,0|2,0,0]=4 256 B4R0.1 C(C(=O)[O-])S L14356 [2,0,0,0,0,0|2,0,0]=4 257 B4R0.1 C=C(CBr)Br A12099 [2,0,0,0,0,0|2,0,0]=4 258 B4R0.1 C=C(CCl)Cl L08943 [2,0,0,0,0,0|2,0,0]=4 259 B4R0.1 C=CC(=O)Cl L10363 [2,0,0,0,0,0|1,0,1]=4 260 B4R0.1 C=CC(=O)N 36545 [2,0,0,0,0,0|1,0,1]=4 261 B4R0.1 C=CC(=O)N A15940 [2,0,0,0,0,0|1,0,1]=4 262 B4R0.1 C=CC(=O)N A17157 [2,0,0,0,0,0|1,0,1]=4 263 B4R0.1 C=CC(=O)N L15075 [2,0,0,0,0,0|1,0,1]=4 264 B4R0.1 C=CC(=O)O 43359 [2,0,0,0,0,0|1,0,1]=4 265 B4R0.1 C=CC(=O)O 45779 [2,0,0,0,0,0|1,0,1]=4 266 B4R0.1 C=CC(=O)O L04280 [2,0,0,0,0,0|1,0,1]=4 267 B4R0.1 C=CC(=O)[O-] 38591 [2,0,0,0,0,0|1,0,1]=4 268 B4R0.1 C=CC(=O)[O-] 41779 [2,0,0,0,0,0|1,0,1]=4 269 B4R0.1 C=CC(=O)[O-] 41780 [2,0,0,0,0,0|1,0,1]=4 270 B4R0.1 C=CC(=O)[O-] 42001 [2,0,0,0,0,0|1,0,1]=4 271 B4R0.1 C=CC(=O)[O-] 42002 [2,0,0,0,0,0|1,0,1]=4 272 B4R0.1 C=CC(=O)[O-] 42003 [2,0,0,0,0,0|1,0,1]=4 273 B4R0.1 C=CC(=O)[O-] L10079 [2,0,0,0,0,0|1,0,1]=4 274 B4R0.1 CC(=C)C#C L06111 [2,0,0,0,0,0|0,0,2]=4 275 B4R0.1 CC(=C)C=C L14619 [2,0,0,0,0,0|0,0,1]=3 276 B4R0.1 CC(=C)C=O 43124 [2,0,0,0,0,0|0,0,0]=2 277 B4R0.1 CC(=C)CCl B22674 [2,0,0,0,0,0|1,0,0]=3 278 B4R0.1 CC(=C)CO H60502 [2,0,0,0,0,0|1,0,0]=3 279 B4R0.1 CC(=C)OC B24083 [2,0,0,0,0,0|1,0,0]=3 280 B4R0.1 CC(=C=C)C L10159 [2,0,0,0,0,0|1,0,1]=4 281 B4R0.1 CC(=NO)C A10802 [2,0,0,0,0,0|1,0,1]=4 282 B4R0.1 CC(=O)C#C L05527 [2,0,0,0,0,0|0,0,2]=4 283 B4R0.1 CC(=O)C#N H66636 [2,0,0,0,0,0|1,0,1]=4 284 B4R0.1 CC(=O)C=C A11910 [2,0,0,0,0,0|0,0,1]=3 285 B4R0.1 CC(=O)C=O B24664 [2,0,0,0,0,0|1,0,0]=3 286 B4R0.1 CC(=O)CCl A11922 [2,0,0,0,0,0|1,0,0]=3 287 B4R0.1 CC(=O)CO L15008 [2,0,0,0,0,0|1,0,0]=3 288 B4R0.1 CC(=O)NBr L02953 [2,0,0,0,0,0|2,0,0]=4 289 B4R0.1 CC(=O)NC A17928 [2,0,0,0,0,0|1,0,0]=3 290 B4R0.1 CC(=O)NN A10969 [2,0,0,0,0,0|2,0,0]=4 291 B4R0.1 CC(=O)NO L01569 [2,0,0,0,0,0|2,0,0]=4 292 B4R0.1 CC(=O)OC L14475 [2,0,0,0,0,0|1,0,0]=3 293 B4R0.1 CC(=O)SC A12400 [2,0,0,0,0,0|1,0,0]=3 294 B4R0.1 CC(C)C=O A12106 [2,0,0,0,0,0|0,0,1]=3 295 B4R0.1 CC=C(C)C 31853 [2,0,0,0,0,0|0,0,1]=3 296 B4R0.1 CCC(=C)Br B20067 [2,0,0,0,0,0|1,0,0]=3 297 B4R0.1 CCC(=C)C H27230 [2,0,0,0,0,0|0,0,0]=2 298 B4R0.1 CCC(=O)C 22924 [2,0,0,0,0,0|0,0,0]=2 299 B4R0.1 CCC(=O)C 31069 [2,0,0,0,0,0|0,0,0]=2 300 B4R0.1 CCC(=O)C 39119 [2,0,0,0,0,0|0,0,0]=2 301 B4R0.1 CCC(=O)C L13185 [2,0,0,0,0,0|0,0,0]=2 302 B4R0.1 CCC(=O)Cl A10940 [2,0,0,0,0,0|1,0,0]=3 303 B4R0.1 CCC(=O)N A10521 [2,0,0,0,0,0|1,0,0]=3 304 B4R0.1 CCC(=O)O L04210 [2,0,0,0,0,0|1,0,0]=3 305 B4R0.1 CCC(=O)[O-] 18865 [2,0,0,0,0,0|1,0,0]=3 306 B4R0.1 CCC(=O)[O-] A14994 [2,0,0,0,0,0|1,0,0]=3 307 B4R0.1 CCC(=O)[O-] A17440 [2,0,0,0,0,0|1,0,0]=3 308 B4R0.1 CCC(=O)[O-] B23636 [2,0,0,0,0,0|1,0,0]=3 309 B4R0.1 CCC(C)Br A15069 [2,0,0,0,0,0|1,0,1]=4 310 B4R0.1 CCC(C)C 19387 [2,0,0,0,0,0|0,0,2]=4 311 B4R0.1 CCC(C)Cl B21586 [2,0,0,0,0,0|1,0,1]=4 312 B4R0.1 CCC(C)I B20619 [2,0,0,0,0,0|1,0,1]=4 313 B4R0.1 CCC(C)N A13014 [2,0,0,0,0,0|1,0,1]=4 314 B4R0.1 CCC(C)O 41871 [2,0,0,0,0,0|0,0,2]=4 315 B4R0.1 CCC(C)O 43315 [2,0,0,0,0,0|0,0,2]=4 316 B4R0.1 CCC(C)O A18658 [2,0,0,0,0,0|0,0,2]=4 317 B4R0.1 CCC(C)[O-] 30721 [2,0,0,0,0,0|0,0,2]=4 318 B4R0.1 CCC(C)[O-] 43712 [2,0,0,0,0,0|0,0,2]=4 319 B4R0.1 CCC(C)[O-] A13044 [2,0,0,0,0,0|0,0,2]=4 320 B4R0.1 CCC(C)[Zn+] H58714 [2,0,0,0,0,0|1,0,1]=4 321 B4R0.1 CCN(C)C B23992 [2,0,0,0,0,0|1,0,1]=4 322 B4R0.1 CC[C@@H](C)N L03889 [2,0,0,0,0,0|1,0,1]=4 323 B4R0.1 CC[C@@H](C)O L13983 [2,0,0,0,0,0|0,0,2]=4 324 B4R0.1 CC[C@H](C)N L10069 [2,0,0,0,0,0|1,0,1]=4 325 B4R0.1 CC[C@H](C)O L14164 [2,0,0,0,0,0|0,0,2]=4 326 B4R0.1 CC[N+](=O)[O-] A10855 [2,0,0,0,0,0|2,0,0]=4 327 B4R0.1 CN(C)C=O 13808 [2,0,0,0,0,0|1,0,0]=3 328 B4R0.1 CN(C)C=O 22915 [2,0,0,0,0,0|1,0,0]=3 329 B4R0.1 CN(C)C=O 39117 [2,0,0,0,0,0|1,0,0]=3 330 B4R0.1 CN(C)C=O 41859 [2,0,0,0,0,0|1,0,0]=3 331 B4R0.1 CN(C)C=O 43465 [2,0,0,0,0,0|1,0,0]=3 332 B4R0.1 CN(C)C=O 43997 [2,0,0,0,0,0|1,0,0]=3 333 B4R0.1 CN(C)C=O A13547 [2,0,0,0,0,0|1,0,0]=3 334 B4R0.1 CN(C)C=S B24529 [2,0,0,0,0,0|1,1,0]=4 335 B4R0.1 CNC(=O)N B24772 [2,0,0,0,0,0|2,0,0]=4 336 B4R0.1 COC(=O)N A16523 [2,0,0,0,0,0|2,0,0]=4 337 B4R0.1 C[N+](=CCl)C B24172 [2,0,0,0,0,0|2,0,0]=4 338 B4R0.1 C\C=C(\C)/Br A18058 [2,0,0,0,0,0|1,0,0]=3 339 B4R0.1 [Li]C(C)CC 43028 [2,0,0,0,0,0|1,0,1]=4 340 B4R0.2 C(\C=C\Cl)Cl L10332 [2,0,0,0,0,0|2,0,0]=4 341 B4R0.2 C=CCCBr A10977 [2,0,0,0,0,0|1,0,1]=4 342 B4R0.2 C=CCCN L20157 [2,0,0,0,0,0|1,0,1]=4 343 B4R0.2 C=CCCO L00767 [2,0,0,0,0,0|1,0,1]=4 344 B4R0.2 C=CCC[Zn+] H58171 [2,0,0,0,0,0|1,0,1]=4 345 B4R0.2 CCC#CC L02973 [2,0,0,0,0,0|0,0,2]=4 346 B4R0.2 CCCC=C A16723 [2,0,0,0,0,0|0,0,1]=3 347 B4R0.2 CCCC=O A18243 [2,0,0,0,0,0|0,0,1]=3 348 B4R0.2 CCCCC 17381 [2,0,0,0,0,0|0,0,2]=4 349 B4R0.2 CCCCC 22907 [2,0,0,0,0,0|0,0,2]=4 350 B4R0.2 CCCCC 32449 [2,0,0,0,0,0|0,0,2]=4 351 B4R0.2 CCCCC 40981 [2,0,0,0,0,0|0,0,2]=4 352 B4R0.2 CCCCC 44255 [2,0,0,0,0,0|0,0,2]=4 353 B4R0.2 CCCCC 47115 [2,0,0,0,0,0|0,0,2]=4 354 B4R0.2 CCCCC H27427 [2,0,0,0,0,0|0,0,2]=4 355 B4R0.2 CCCNC A16903 [2,0,0,0,0,0|1,0,1]=4 356 B4R0.2 CCCSC L09346 [2,0,0,0,0,0|1,0,1]=4 357 B4R0.2 CCN=C=O B25180 [2,0,0,0,0,0|1,0,1]=4 358 B4R0.2 CCNCC A10452 [2,0,0,0,0,0|1,0,1]=4 359 B4R0.2 CCNCC A11716 [2,0,0,0,0,0|1,0,1]=4 360 B4R0.2 CCNCC A13637 [2,0,0,0,0,0|1,0,1]=4 361 B4R0.2 CCOC=C A15691 [2,0,0,0,0,0|1,0,0]=3 362 B4R0.2 CCOC=O A11113 [2,0,0,0,0,0|1,0,0]=3 363 B4R0.2 CCOCC 16767 [2,0,0,0,0,0|1,0,1]=4 364 B4R0.2 CCOCC 33224 [2,0,0,0,0,0|1,0,1]=4 365 B4R0.2 CCOCC 38990 [2,0,0,0,0,0|1,0,1]=4 366 B4R0.2 CCOCC 40976 [2,0,0,0,0,0|1,0,1]=4 367 B4R0.2 CCOCC 41796 [2,0,0,0,0,0|1,0,1]=4 368 B4R0.2 CCOCC A15275 [2,0,0,0,0,0|1,0,1]=4 369 B4R0.2 CCOCC H33678 [2,0,0,0,0,0|1,0,1]=4 370 B4R0.2 CCOCC L15481 [2,0,0,0,0,0|1,0,1]=4 371 B4R0.2 CCSCC 10482 [2,0,0,0,0,0|1,0,1]=4 372 B4R0.2 CCSCC 10484 [2,0,0,0,0,0|1,0,1]=4 373 B4R0.2 CCSCC L03493 [2,0,0,0,0,0|1,0,1]=4 374 B4R0.2 CC[Al+]CC 87625 [2,0,0,0,0,0|1,0,1]=4 375 B4R0.2 CC[Al+]CC 89035 [2,0,0,0,0,0|1,0,1]=4 376 B4R0.2 CC[N-]CC 40445 [2,0,0,0,0,0|1,0,1]=4 377 B4R0.2 CC[N-]CC 42759 [2,0,0,0,0,0|1,0,1]=4 378 B4R0.2 CC[N-]CC 42855 [2,0,0,0,0,0|1,0,1]=4 379 B4R0.2 CC[N-]CC 43419 [2,0,0,0,0,0|1,0,1]=4 380 B4R0.2 CC[SiH2]CC L16468 [2,0,0,0,0,0|0,1,1]=4 381 B4R0.2 CC[Sn+2]CC 71155 [2,0,0,0,0,0|1,0,1]=4 382 B4R0.2 CC[Zn]CC 39564 [2,0,0,0,0,0|1,0,1]=4 383 B4R0.2 CC[Zn]CC 44880 [2,0,0,0,0,0|1,0,1]=4 384 B4R0.2 CC[Zn]CC 89038 [2,0,0,0,0,0|1,0,1]=4 385 B4R0.2 CC\C=C\C A17736 [2,0,0,0,0,0|0,0,0]=2 386 B4R0.2 CC\C=C\C L09421 [2,0,0,0,0,0|0,0,0]=2 387 B4R0.2 CNCC=C H27551 [2,0,0,0,0,0|1,0,1]=4 388 B4R0.2 COCC=C 18652 [2,0,0,0,0,0|1,0,1]=4 389 B4R0.2 CSCC=C B22514 [2,0,0,0,0,0|1,0,1]=4 390 B4R0.2 C\C=C\C=O L03362 [2,0,0,0,0,0|0,0,0]=2 391 B4R0.2 C\C=C\CO A10681 [2,0,0,0,0,0|1,0,0]=3 392 B4R0.2 C\C=C\C[Mg+] H51171 [2,0,0,0,0,0|1,0,0]=3 393 B6R0.2 CC(=C)OC(=O)C A15618 [1,1,0,0,0,0|1,0,1]=4 394 B6R0.2 CC(=CC(=C)C)C H35300 [1,1,0,0,0,0|0,0,1]=3 395 B6R0.2 CC(=CC(=O)C)C A15111 [1,1,0,0,0,0|0,0,1]=3 396 B6R0.2 CC(=CC(=O)O)C A16865 [1,1,0,0,0,0|1,0,1]=4 397 B6R0.2 CC(=O)CC(=O)C A14117 [1,1,0,0,0,0|0,0,2]=4 398 B6R0.2 CC(=O)OC(=O)C 36292 [1,1,0,0,0,0|1,0,1]=4 399 B6R0.2 CC(=O)OC(=O)C L04295 [1,1,0,0,0,0|1,0,1]=4 400 B6R0.2 CC(=O)[CH-]C(=O)C 30529 [1,1,0,0,0,0|0,0,2]=4 401 B6R0.2 CC(C)CC(=C)C B20002 [1,1,0,0,0,0|0,0,1]=3 402 B6R0.2 CC(C)CC(=O)C 33346 [1,1,0,0,0,0|0,0,1]=3 403 B6R0.2 CC(C)CC(=O)C 43170 [1,1,0,0,0,0|0,0,1]=3 404 B6R0.2 CC(C)CC(=O)C A11618 [1,1,0,0,0,0|0,0,1]=3 405 B6R0.2 CC(C)CC(=O)Cl B24002 [1,1,0,0,0,0|1,0,1]=4 406 B6R0.2 CC(C)CC(=O)N L09072 [1,1,0,0,0,0|1,0,1]=4 407 B6R0.2 CC(C)CC(=O)O A18642 [1,1,0,0,0,0|1,0,1]=4 408 B6R0.2 CC(C)OC(=O)C L09337 [1,1,0,0,0,0|1,0,0]=3 409 B6R0.2 CC(CC(=O)C)[O-] 12542 [1,1,0,0,0,0|0,0,1]=3 410 B6R0.2 CC(CC(=O)C)[O-] 44538 [1,1,0,0,0,0|0,0,1]=3 411 B6R0.2 CC(CC(=O)O)Br B25684 [1,1,0,0,0,0|1,0,1]=4 412 B6R0.2 CC(CC(=O)O)O 43354 [1,1,0,0,0,0|1,0,1]=4 413 B6R0.2 CC(CC(=O)O)O H30426 [1,1,0,0,0,0|1,0,1]=4 414 B6R0.2 CC(CC(=O)[O-])O A11613 [1,1,0,0,0,0|1,0,1]=4 415 B6R0.2 CC(OC(=O)Cl)Cl L14197 [1,1,0,0,0,0|2,0,0]=4 416 B6R0.2 CC([O-])CC(=O)C 46727 [1,1,0,0,0,0|0,0,1]=3 417 B6R0.2 C\C(=C/C(=O)C)\[O-] H55532 [1,1,0,0,0,0|0,0,1]=3 418 B6R0.2 C\C(=C\C(=O)C)\N L08379 [1,1,0,0,0,0|0,0,1]=3 419 B6R0.2 C\C(=C\C(=O)C)\[O-] 10514 [1,1,0,0,0,0|0,0,1]=3 420 B6R0.2 C\C(=C\C(=O)C)\[O-] 10517 [1,1,0,0,0,0|0,0,1]=3 421 B6R0.2 C\C(=C\C(=O)C)\[O-] 10526 [1,1,0,0,0,0|0,0,1]=3 422 B6R0.2 C\C(=C\C(=O)C)\[O-] 10568 [1,1,0,0,0,0|0,0,1]=3 423 B6R0.2 C\C(=C\C(=O)C)\[O-] 12527 [1,1,0,0,0,0|0,0,1]=3 424 B6R0.2 C\C(=C\C(=O)C)\[O-] 12530 [1,1,0,0,0,0|0,0,1]=3 425 B6R0.2 C\C(=C\C(=O)C)\[O-] 12532 [1,1,0,0,0,0|0,0,1]=3 426 B6R0.2 C\C(=C\C(=O)C)\[O-] 12534 [1,1,0,0,0,0|0,0,1]=3 427 B6R0.2 C\C(=C\C(=O)C)\[O-] 12535 [1,1,0,0,0,0|0,0,1]=3 428 B6R0.2 C\C(=C\C(=O)C)\[O-] 12536 [1,1,0,0,0,0|0,0,1]=3 429 B6R0.2 C\C(=C\C(=O)C)\[O-] 12537 [1,1,0,0,0,0|0,0,1]=3 430 B6R0.2 C\C(=C\C(=O)C)\[O-] 12538 [1,1,0,0,0,0|0,0,1]=3 431 B6R0.2 C\C(=C\C(=O)C)\[O-] 13794 [1,1,0,0,0,0|0,0,1]=3 432 B6R0.2 C\C(=C\C(=O)C)\[O-] 14065 [1,1,0,0,0,0|0,0,1]=3 433 B6R0.2 C\C(=C\C(=O)C)\[O-] 14614 [1,1,0,0,0,0|0,0,1]=3 434 B6R0.2 C\C(=C\C(=O)C)\[O-] 18811 [1,1,0,0,0,0|0,0,1]=3 435 B6R0.2 C\C(=C\C(=O)C)\[O-] 22940 [1,1,0,0,0,0|0,0,1]=3 436 B6R0.2 C\C(=C\C(=O)C)\[O-] 30526 [1,1,0,0,0,0|0,0,1]=3 437 B6R0.2 C\C(=C\C(=O)C)\[O-] 30532 [1,1,0,0,0,0|0,0,1]=3 438 B6R0.2 C\C(=C\C(=O)C)\[O-] 39288 [1,1,0,0,0,0|0,0,1]=3 439 B6R0.2 C\C(=C\C(=O)C)\[O-] 39295 [1,1,0,0,0,0|0,0,1]=3 440 B6R0.2 C\C(=C\C(=O)C)\[O-] 39411 [1,1,0,0,0,0|0,0,1]=3 441 B6R0.2 C\C(=C\C(=O)C)\[O-] 39630 [1,1,0,0,0,0|0,0,1]=3 442 B6R0.2 C\C(=C\C(=O)C)\[O-] 41968 [1,1,0,0,0,0|0,0,1]=3 443 B6R0.2 C\C(=C\C(=O)C)\[O-] 42463 [1,1,0,0,0,0|0,0,1]=3 444 B6R0.2 C\C(=C\C(=O)C)\[O-] 44140 [1,1,0,0,0,0|0,0,1]=3 445 B6R0.2 C\C(=C\C(=O)C)\[O-] 78113 [1,1,0,0,0,0|0,0,1]=3 446 B6R0.2 C\C(=C\C(=O)C)\[O-] 81119 [1,1,0,0,0,0|0,0,1]=3 447 B6R0.2 C\C(=C\C(=O)C)\[O-] 89360 [1,1,0,0,0,0|0,0,1]=3 448 B6R0.2 C\C(=C\C(=O)C)\[O-] 89858 [1,1,0,0,0,0|0,0,1]=3 449 B6R0.2 C\C(=C\C(=O)C)\[O-] A14920 [1,1,0,0,0,0|0,0,1]=3 450 B6R0.2 C\C(=C\C(=O)C)\[O-] A18762 [1,1,0,0,0,0|0,0,1]=3 451 B6R0.2 C\C(=C\C(=O)C)\[O-] B24009 [1,1,0,0,0,0|0,0,1]=3 452 B6R0.2 C\C(=C\C(=O)C)\[O-] B24165 [1,1,0,0,0,0|0,0,1]=3 453 B6R0.2 C\C(=C\C(=O)C)\[O-] H55131 [1,1,0,0,0,0|0,0,1]=3 454 B6R0.2 C\C(=C\C(=O)C)\[O-] H60380 [1,1,0,0,0,0|0,0,1]=3 455 B6R0.3 C(C(=O)C(=O)O)Br L00720 [1,1,0,0,0,0|2,0,0]=4 456 B6R0.3 CC(=C)C(=O)OC A13030 [1,1,0,0,0,0|1,0,0]=3 457 B6R0.3 CC(=O)C(=O)OC A13966 [1,1,0,0,0,0|1,0,0]=3 458 B6R0.3 CC(=O)N(C)OC H65226 [1,1,0,0,0,0|2,0,0]=4 459 B6R0.3 CC(CO)C(=O)C H28483 [1,1,0,0,0,0|1,0,1]=4 460 B6R0.3 CCC(=O)C(=O)C A13116 [1,1,0,0,0,0|0,0,0]=2 461 B6R0.3 CCC(=O)N(C)C H64850 [1,1,0,0,0,0|1,0,1]=4 462 B6R0.3 CCC(C(=O)C)S B21797 [1,1,0,0,0,0|0,0,1]=3 463 B6R0.3 CCC(C(=O)Cl)Cl L11207 [1,1,0,0,0,0|1,0,1]=4 464 B6R0.3 CCC(C(=O)N)Cl B21783 [1,1,0,0,0,0|1,0,1]=4 465 B6R0.3 CCC(C(=O)O)Br B21743 [1,1,0,0,0,0|1,0,1]=4 466 B6R0.3 CCC(C(=O)O)Cl L20083 [1,1,0,0,0,0|1,0,1]=4 467 B6R0.3 CCC(C(=O)O)N L06035 [1,1,0,0,0,0|1,0,1]=4 468 B6R0.3 CCC(C(=O)[O-])O A18636 [1,1,0,0,0,0|1,0,1]=4 469 B6R0.3 CCC(C)C(=O)C A19999 [1,1,0,0,0,0|0,0,1]=3 470 B6R0.3 CCC(C)C(=O)Cl B22599 [1,1,0,0,0,0|1,0,1]=4 471 B6R0.3 CCC(C)C(=O)O A11546 [1,1,0,0,0,0|1,0,1]=4 472 B6R0.3 CC[C@@H](C(=O)N)N H55576 [1,1,0,0,0,0|1,0,1]=4 473 B6R0.3 CC[C@@H](C(=O)O)N L13984 [1,1,0,0,0,0|1,0,1]=4 474 B6R0.3 CC[C@H](C(=O)O)N L14096 [1,1,0,0,0,0|1,0,1]=4 475 B6R0.3 COC(=O)C(=C)F H61343 [1,1,0,0,0,0|2,0,0]=4 476 B6R0.3 COC(=O)C(=O)Cl L13258 [1,1,0,0,0,0|2,0,0]=4 477 B6R0.3 C\C(=N/O)\C(=O)C A14339 [1,1,0,0,0,0|2,0,0]=4 478 B6R0.3 C\C=C(/C)\C(=O)C L13548 [1,1,0,0,0,0|0,0,1]=3 479 B6R0.3 C\C=C(/C)\C(=O)O A13905 [1,1,0,0,0,0|1,0,1]=4 480 B6R0.4 C(CC(=O)Cl)CBr A12094 [1,1,0,0,0,0|1,0,1]=4 481 B6R0.4 C(CC(=O)Cl)CCl A12249 [1,1,0,0,0,0|1,0,1]=4 482 B6R0.4 C(CC(=O)O)CBr A12870 [1,1,0,0,0,0|1,0,1]=4 483 B6R0.4 C(CC(=O)O)CN A11016 [1,1,0,0,0,0|1,0,1]=4 484 B6R0.4 CC(=CCCBr)C L19406 [1,1,0,0,0,0|0,0,1]=3 485 B6R0.4 CC(=O)CCC=C B22505 [1,1,0,0,0,0|0,0,2]=4 486 B6R0.4 CC(=O)CCCCl A10269 [1,1,0,0,0,0|0,0,1]=3 487 B6R0.4 CC(=O)CCSC B22206 [1,1,0,0,0,0|0,0,1]=3 488 B6R0.4 CC(=O)NCCCl A11802 [1,1,0,0,0,0|1,0,0]=3 489 B6R0.4 CC(=O)NCCN L13398 [1,1,0,0,0,0|1,0,0]=3 490 B6R0.4 CC(=O)NCCO A18638 [1,1,0,0,0,0|1,0,0]=3 491 B6R0.4 CC(=O)OCC#C L10031 [1,1,0,0,0,0|1,0,1]=4 492 B6R0.4 CC(=O)OCC=C 41353 [1,1,0,0,0,0|1,0,1]=4 493 B6R0.4 CC(=O)OCSC H32310 [1,1,0,0,0,0|1,0,0]=3 494 B6R0.4 CC(=O)\C=C\OC A11235 [1,1,0,0,0,0|0,0,1]=3 495 B6R0.4 CCC#CC(=C)C B20560 [1,1,0,0,0,0|0,0,1]=3 496 B6R0.4 CCC#CC(=O)C L05315 [1,1,0,0,0,0|0,0,1]=3 497 B6R0.4 CCC#CC(=O)O H53411 [1,1,0,0,0,0|1,0,1]=4 498 B6R0.4 CCCCC(=O)C A14867 [1,1,0,0,0,0|0,0,1]=3 499 B6R0.4 CCCCC(=O)Cl B22637 [1,1,0,0,0,0|1,0,1]=4 500 B6R0.4 CCCCC(=O)N L14601 [1,1,0,0,0,0|1,0,1]=4 501 B6R0.4 CCCCC(=O)O A16238 [1,1,0,0,0,0|1,0,1]=4 502 B6R0.4 CCCNC(=O)N A10160 [1,1,0,0,0,0|1,0,1]=4 503 B6R0.4 CCCOC(=O)C L15355 [1,1,0,0,0,0|0,0,1]=3 504 B6R0.4 CCCSC(=O)C B21875 [1,1,0,0,0,0|0,0,1]=3 505 B6R0.4 CCOCC(=O)Cl H34443 [1,1,0,0,0,0|1,0,1]=4 506 B6R0.4 CCOCC(=O)O B24194 [1,1,0,0,0,0|1,0,1]=4 507 B6R0.4 CCSCC(=O)C L04142 [1,1,0,0,0,0|0,0,1]=3 508 B6R0.4 CCSCC(=O)O L04743 [1,1,0,0,0,0|1,0,1]=4 509 B6R0.4 CC\C=C\C(=O)O A12689 [1,1,0,0,0,0|1,0,0]=3 510 B6R0.4 CSCCC(=O)O L12861 [1,1,0,0,0,0|1,0,1]=4 511 B6R0.5 CCOS(=O)(=O)C A12938 [1,1,0,0,0,0|2,0,0]=4 512 B6R0.6 CCCCCC=O A16265 [1,1,0,0,0,0|0,0,2]=4 513 B6R0.6 CCCCOC=O A13882 [1,1,0,0,0,0|0,0,2]=4 514 B6R0.6 CCC\C=C/CO A13734 [1,1,0,0,0,0|0,0,2]=4 515 B6R0.6 CCC\C=C\C=O A11513 [1,1,0,0,0,0|0,0,0]=2 516 B6R0.6 CCC\C=C\CC B25297 [1,1,0,0,0,0|1,0,1]=4 517 B6R0.6 CCC\C=C\CC H53482 [1,1,0,0,0,0|1,0,1]=4 518 B6R0.6 CCC\C=C\CO A13272 [1,1,0,0,0,0|0,0,2]=4 519 B6R0.6 CC\C=C/CCO A10313 [1,1,0,0,0,0|0,0,2]=4 520 B6R0.6 CC\C=C\CCO L10541 [1,1,0,0,0,0|0,0,2]=4 521 B6R0.6 CC\C=C\OCC H26720 [1,1,0,0,0,0|1,0,1]=4 522 B6R0.6 C\C=C/CCCO A19266 [1,1,0,0,0,0|1,0,1]=4 523 B6R0.6 C\C=C\C=C\C=O A13200 [1,1,0,0,0,0|0,0,1]=3 524 B6R0.6 C\C=C\C=C\CO A12660 [1,1,0,0,0,0|0,0,2]=4 525 B6R0.6 C\C=C\CCCO H54459 [1,1,0,0,0,0|1,0,1]=4 526 B6R0.8 CCC(C)(C=C)O B20893 [1,1,0,0,0,0|1,0,1]=4 527 B6R0.9 CCC(CC)C=O B23465 [1,1,0,0,0,0|0,0,1]=3 528 B6R0.9 CCN(CC)C=O L04503 [1,1,0,0,0,0|1,0,0]=3 529 B6R0.9 COC(C=O)OC L18490 [1,1,0,0,0,0|1,0,1]=4 530 B8R0.5 CCOC(=O)CC(=O)C A12544 [0,2,0,0,0,0|2,0,0]=4 531 B8R0.5 CCOC(=O)CC(=O)O 44692 [0,2,0,0,0,0|2,0,0]=4 532 B8R0.5 CCOC(=O)CC(=O)O A12627 [0,2,0,0,0,0|2,0,0]=4 533 B8R0.5 CCOC(=O)CC(=O)[O-] A10720 [0,2,0,0,0,0|2,0,0]=4 534 B8R0.23 CC(C)CC(=O)C(=O)O H60076 [0,2,0,0,0,0|1,0,1]=4 535 B8R0.23 CC(C)\C=C(/C)\C(=O)O B22701 [0,2,0,0,0,0|0,0,0]=2 536 B8R0.23 C\C(=C\C(=O)O)\C(=O)O L04178 [0,2,0,0,0,0|1,0,1]=4 537 B8R0.1 CCOC(=O)CNC=O L10437 [0,2,0,0,0,0|2,0,0]=4 538 B8R0.1 CCOC(=O)\C=C\C=O L18491 [0,2,0,0,0,0|2,0,0]=4 539 B8R0.3 CCC(=O)C(=O)OCC H66476 [0,2,0,0,0,0|2,0,0]=4 540 B8R0.3 CCCC(C)C(=O)OC A19812 [0,2,0,0,0,0|0,0,2]=4 541 B8R0.3 CCOC(=O)C(=O)CBr L00582 [0,2,0,0,0,0|2,0,0]=4 542 B8R0.3 CCOC(=O)\C(=C\C)\C A12029 [0,2,0,0,0,0|1,0,0]=3 543 B8R0.3 CC\C=C(/C)\C(CC)O B20658 [0,2,0,0,0,0|0,0,2]=4 544 B8R0.8 CCCCC(=O)C(=O)C A19136 [0,2,0,0,0,0|1,0,1]=4 545 B8R0.8 CCCCC(C)C(=O)Cl H32829 [0,2,0,0,0,0|0,0,2]=4 546 B8R0.8 CCCCC(C)C(=O)O A11290 [0,2,0,0,0,0|0,0,2]=4 547 B8R0.11 CCCCC(CC)C=O B23471 [0,2,0,0,0,0|0,0,2]=4 548 B8R0.22 CCCN(CCC)C=O L08854 [0,2,0,0,0,0|1,0,1]=4 549 B6R1.2 C1C=CC(=C1)Br H26076 [1,0,0,1,0,0|1,0,1]=4 550 B6R1.2 C1C=CC(=O)O1 L13142 [1,0,0,1,0,0|1,0,1]=4 551 B6R1.2 C1CC(=O)C=C1 B23408 [1,0,0,1,0,0|0,0,1]=3 552 B6R1.2 C1CC(=O)NC1 A15332 [1,0,0,1,0,0|1,0,0]=3 553 B6R1.2 C1CC(=O)NC1 L00177 [1,0,0,1,0,0|1,0,0]=3 554 B6R1.2 C1CC(=O)OC1 A16314 [1,0,0,1,0,0|1,0,0]=3 555 B6R1.2 C1CC(=S)NC1 L09374 [1,0,0,1,0,0|1,1,0]=4 556 B6R1.2 C1CCC(=O)C1 A14222 [1,0,0,1,0,0|0,0,1]=3 557 B6R1.2 C1CCS(=O)C1 A17502 [1,0,0,1,0,0|1,0,1]=4 558 B6R1.2 C1CNC(=O)N1 A17666 [1,0,0,1,0,0|2,0,0]=4 559 B6R1.2 C1COC(=O)N1 A14543 [1,0,0,1,0,0|2,0,0]=4 560 B6R1.2 C1COC(=O)O1 A15735 [1,0,0,1,0,0|2,0,0]=4 561 B6R1.2 C1COCC1=O H66940 [1,0,0,1,0,0|1,0,1]=4 562 B6R1.2 C1CSCC1=O A11002 [1,0,0,1,0,0|1,0,1]=4 563 B6R1.2 CC1=CCC=C1 H27464 [1,0,0,1,0,0|0,0,1]=3 564 B6R1.2 CC1=CCCC1 A18816 [1,0,0,1,0,0|0,0,1]=3 565 B6R1.2 CC1=NCCC1 44853 [1,0,0,1,0,0|1,0,1]=4 566 B6R1.2 CC1=NCCN1 A15113 [1,0,0,1,0,0|2,0,0]=4 567 B6R1.2 CC1=NCCO1 B24612 [1,0,0,1,0,0|1,0,1]=4 568 B6R1.2 CC1=NCCS1 L01329 [1,0,0,1,0,0|1,1,0]=4 569 B6R1.2 Cc1c[nH]nc1 A18083 [1,0,0,1,0,0|2,0,0]=4 570 B6R1.2 Cc1ccsc1 A13394 [1,0,0,1,0,0|1,0,1]=4 571 B6R1.11 C1CC1C(=O)Cl A11948 [1,0,0,1,0,0|1,0,1]=4 572 B6R1.11 C1CC1C(=O)N B21871 [1,0,0,1,0,0|1,0,1]=4 573 B6R1.11 C1CC1C(=O)O A14215 [1,0,0,1,0,0|1,0,1]=4 574 B6R1.11 CC(=O)C1CC1 A13540 [1,0,0,1,0,0|0,0,1]=3 575 B6R1.1 C1CC=CC=C1 39403 [1,0,0,1,0,0|1,0,0]=3 576 B6R1.1 C1CC=CC=C1 A19394 [1,0,0,1,0,0|1,0,0]=3 577 B6R1.1 C1CC=COC1 L02731 [1,0,0,1,0,0|0,0,2]=4 578 B6R1.1 C1CCC=CC1 A11359 [1,0,0,1,0,0|1,0,1]=4 579 B6R1.1 C1COC=CO1 H33597 [1,0,0,1,0,0|1,0,1]=4 580 B8R1.1 CCc1[nH]cc(n1)C A15798 [0,1,0,1,0,0|1,0,0]=3 581 B8R1.1 CCc1ccc(s1)C B22640 [0,1,0,1,0,0|1,0,0]=3 582 B8R1.1 CCc1nc(cs1)C A15642 [0,1,0,1,0,0|0,1,0]=3 583 B8R1.1 CCn1cc[n+](c1)C H26901 [0,1,0,1,0,0|2,0,0]=4 584 B8R1.1 CCn1cc[n+](c1)C H26913 [0,1,0,1,0,0|2,0,0]=4 585 B8R1.1 CCn1cc[n+](c1)C H27232 [0,1,0,1,0,0|2,0,0]=4 586 B8R1.1 CCn1cc[n+](c1)C H27571 [0,1,0,1,0,0|2,0,0]=4 587 B8R1.1 CCn1cc[n+](c1)C H27651 [0,1,0,1,0,0|2,0,0]=4 588 B8R1.1 CCn1cc[n+](c1)C H59277 [0,1,0,1,0,0|2,0,0]=4 589 B8R1.1 CCn1cc[n+](c1)C H59404 [0,1,0,1,0,0|2,0,0]=4 590 B8R1.1 CCn1cc[n+](c1)C H59448 [0,1,0,1,0,0|2,0,0]=4 591 B8R1.1 CCn1cc[n+](c1)C H59480 [0,1,0,1,0,0|2,0,0]=4 592 B8R1.1 CCn1cc[n+](c1)C H59493 [0,1,0,1,0,0|2,0,0]=4 593 B8R1.1 CCn1cc[n+](c1)C L19761 [0,1,0,1,0,0|2,0,0]=4 594 B8R1.1 CCn1cc[n+](c1)C L19762 [0,1,0,1,0,0|2,0,0]=4 595 B8R1.1 CCn1cc[n+](c1)C L19763 [0,1,0,1,0,0|2,0,0]=4 596 B8R1.1 CCn1cc[n+](c1)C L19764 [0,1,0,1,0,0|2,0,0]=4 597 B8R1.1 Cc1ccc(o1)C=O A13264 [0,1,0,1,0,0|1,0,1]=4 598 B8R1.1 Cc1ccc(o1)SC B21998 [0,1,0,1,0,0|2,0,0]=4 599 B8R1.1 Cc1ccc(s1)C=O A11119 [0,1,0,1,0,0|1,0,1]=4 600 B8R1.1 Cn1cc(cn1)C=O H54146 [0,1,0,1,0,0|1,0,1]=4 601 B8R1.4 C1CC(=CC(=O)C1)N A11474 [0,1,0,1,0,0|1,0,1]=4 602 B8R1.4 C1CC(=O)CC(=O)C1 A11109 [0,1,0,1,0,0|1,0,1]=4 603 B8R1.4 C1CC(=O)NC(=O)C1 L00968 [0,1,0,1,0,0|1,0,1]=4 604 B8R1.4 C1CC(=O)OC(=O)C1 A11152 [0,1,0,1,0,0|1,0,1]=4 605 B8R1.4 C1CNC(=O)NC1=O L01918 [0,1,0,1,0,0|2,0,0]=4 606 B8R1.4 CC1=CC(=O)CCC1 A15704 [0,1,0,1,0,0|0,0,1]=3 607 B8R1.4 CC1CCCC(=O)O1 A19274 [0,1,0,1,0,0|0,0,2]=4 608 B8R1.4 Cc1cc(cnc1)C A14877 [0,1,0,1,0,0|1,0,1]=4 609 B8R1.4 Cc1cc(ncn1)C A10302 [0,1,0,1,0,0|1,0,1]=4 610 B8R1.4 Cc1cccc(c1)C L03788 [0,1,0,1,0,0|1,0,1]=4 611 B8R1.4 Cc1ccnc(c1)C B22913 [0,1,0,1,0,0|1,0,1]=4 612 B8R1.18 CC1=CC(=O)OC1=O L05238 [0,1,0,1,0,0|1,0,1]=4 613 B8R1.18 CC1C(=O)C=C(O1)C A12182 [0,1,0,1,0,0|1,0,0]=3 614 B8R1.18 CC1C(=O)NC(=O)N1 L11992 [0,1,0,1,0,0|2,0,0]=4 615 B8R1.2 C1CC(CC=C1)C=O L04894 [0,1,0,1,0,0|0,0,2]=4 616 B8R1.2 C1CCC(=CC1)C#N L10284 [0,1,0,1,0,0|1,0,1]=4 617 B8R1.2 C1CCC(CC1)C=O B23837 [0,1,0,1,0,0|0,0,2]=4 618 B8R1.2 C1CCN(CC1)C=O B23452 [0,1,0,1,0,0|1,0,1]=4 619 B8R1.2 C1CN(CCN1)C=O A14757 [0,1,0,1,0,0|1,0,1]=4 620 B8R1.2 C1COCCN1C=O B23315 [0,1,0,1,0,0|1,0,1]=4 621 B8R1.3 Cc1ccc(cc1)C A10534 [0,1,0,1,0,0|1,0,1]=4 622 B8R1.3 Cc1cnc(cn1)C A12352 [0,1,0,1,0,0|1,0,1]=4 623 B8R1.5 C1CCC(=O)C(=O)C1 A14401 [0,1,0,1,0,0|1,0,1]=4 624 B8R1.5 CC1CCCCC1=O A14741 [0,1,0,1,0,0|0,0,2]=4 625 B8R1.5 Cc1ccc[nH]c1=O A12700 [0,1,0,1,0,0|0,0,2]=4 626 B8R1.50 C1CC(=O)N(C1=O)Br A15922 [0,1,0,1,0,0|2,0,0]=4 627 B8R1.50 C1CC(=O)N(C1=O)Cl A10310 [0,1,0,1,0,0|2,0,0]=4 628 B8R1.50 C1CC(=O)N(C1=O)I A14320 [0,1,0,1,0,0|2,0,0]=4 629 B8R1.50 C1CC(=O)N(C1=O)O A10312 [0,1,0,1,0,0|2,0,0]=4 630 B8R1.50 CC1C(=O)CCC1=O A13936 [0,1,0,1,0,0|0,0,1]=3 631 B8R1.50 CC1CCC(=O)C1=O A10255 [0,1,0,1,0,0|1,0,1]=4 632 B8R1.50 CN1C(=O)CCC1=O A12956 [0,1,0,1,0,0|1,0,0]=3 633 B8R1.50 CN1C(=O)CNC1=S H63157 [0,1,0,1,0,0|2,0,0]=4 634 B8R1.50 CN1CCN(C1=O)C A16001 [0,1,0,1,0,0|1,0,1]=4 635 B8R1.7 B(C1=CCCC1)(O)O H52531 [0,1,0,1,0,0|1,0,1]=4 636 B8R1.7 C1CC(NC1)C(=O)O A13137 [0,1,0,1,0,0|1,0,1]=4 637 B8R1.7 C1CC(OC1)C(=O)O B22927 [0,1,0,1,0,0|1,0,1]=4 638 B8R1.7 C1CC=C(C1)C(=O)O A13271 [0,1,0,1,0,0|0,0,0]=2 639 B8R1.7 C1CCC(C1)C(=O)Cl A14142 [0,1,0,1,0,0|0,0,2]=4 640 B8R1.7 C1CCC(C1)C(=O)O A12375 [0,1,0,1,0,0|0,0,2]=4 641 B8R1.7 C1CCN(C1)C(=O)Cl L13396 [0,1,0,1,0,0|1,0,1]=4 642 B8R1.7 C1C[C@@H](NC1)C(=O)N H30901 [0,1,0,1,0,0|1,0,1]=4 643 B8R1.7 C1C[C@@H](NC1)C(=O)N H65690 [0,1,0,1,0,0|1,0,1]=4 644 B8R1.7 C1C[C@@H](NC1)C(=O)O A10682 [0,1,0,1,0,0|1,0,1]=4 645 B8R1.7 C1C[C@@H](OC1)C(=O)O L19410 [0,1,0,1,0,0|1,0,1]=4 646 B8R1.7 C1C[C@H](NC1)C(=O)N L20417 [0,1,0,1,0,0|1,0,1]=4 647 B8R1.7 C1C[C@H](NC1)C(=O)O A10199 [0,1,0,1,0,0|1,0,1]=4 648 B8R1.7 C1C[C@H](OC1)C(=O)O L19411 [0,1,0,1,0,0|1,0,1]=4 649 B8R1.7 CC(=O)C1CCCC1 H64744 [0,1,0,1,0,0|0,0,2]=4 650 B8R1.11 C1CC(=C(C1)N)C#N H66219 [0,1,0,1,0,0|1,0,1]=4 651 B8R1.11 CCN1CCCC1=O B24548 [0,1,0,1,0,0|1,0,1]=4 652 B8R1.11 Cc1c(c[nH]n1)C=O H32547 [0,1,0,1,0,0|2,0,0]=4 653 B8R1.11 Cc1c(ocn1)CO H52399 [0,1,0,1,0,0|1,0,1]=4 654 B8R1.11 Cc1c(scn1)CO H61900 [0,1,0,1,0,0|1,1,0]=4 655 B8R1.11 Cc1ccsc1C=O A13961 [0,1,0,1,0,0|1,0,1]=4 656 B8R1.11 Cc1ccsc1C=O L14741 [0,1,0,1,0,0|1,0,1]=4 657 B8R1.11 Cc1ccsc1CN L18094 [0,1,0,1,0,0|1,1,0]=4 658 B8R1.11 Cn1cccc1C=O A11163 [0,1,0,1,0,0|0,0,2]=4 659 B8R1.11 Cn1cncc1C=O H27338 [0,1,0,1,0,0|1,0,1]=4