0 B8R0.28 B(\C=C\CC(C)C)(O)O H27655 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.28 C(C(=O)O)NCC(=O)O A11510 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 C(C(=O)O)OCC(=O)O B23758 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.28 C(CC(=O)O)CC(=O)O A14595 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.28 C(CC(=S)O)CC(=S)O A18154 [0,0,0,0,0,0|2,1,1]=4 5 B8R0.28 CC(=CCCC(=O)C)C A13335 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.28 CC(=CCOC(=O)C)C A18958 [0,0,0,0,0,0|2,0,2]=4 7 B8R0.28 CC(=O)CCCC(=O)O L03978 [0,0,0,0,0,0|1,0,1]=2 8 B8R0.28 CC(=O)NCCC(=O)O H50208 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.28 CC(C)CCCC(=O)O A19012 [0,0,0,0,0,0|0,0,0]=0 10 B8R0.28 CC(C)CCCC(C)N A12017 [0,0,0,0,0,0|2,0,1]=3 11 B8R0.28 CC(C)CCOC(=O)C B21618 [0,0,0,0,0,0|2,0,0]=2 12 B8R0.28 CC(C)CNCC(C)C L15495 [0,0,0,0,0,0|3,0,1]=4 13 B8R0.28 CC(C)C[Al+]CC(C)C 42588 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.28 CC(C)C[Al+]CC(C)C 42589 [0,0,0,0,0,0|3,0,1]=4 15 B8R0.28 CC(C)C[Al+]CC(C)C 42591 [0,0,0,0,0,0|3,0,1]=4 16 B8R0.28 CC(C)C[Al+]CC(C)C 42592 [0,0,0,0,0,0|3,0,1]=4 17 B8R0.28 CC(C)C[Al+]CC(C)C 42593 [0,0,0,0,0,0|3,0,1]=4 18 B8R0.28 CC(C)C[Al+]CC(C)C 89039 [0,0,0,0,0,0|3,0,1]=4 19 B8R0.28 CC(C)C[Al+]CC(C)C L14718 [0,0,0,0,0,0|3,0,1]=4 20 B8R0.28 CC(CCC=C(C)C)O L09181 [0,0,0,0,0,0|1,0,3]=4 21 B8R0.28 CC(CNCC(C)O)O A18451 [0,0,0,0,0,0|3,0,1]=4 22 B8R0.28 CN(C)CCCC(=O)O A16610 [0,0,0,0,0,0|1,0,0]=1 23 B8R0.28 CN(C)CCCN(C)C A19500 [0,0,0,0,0,0|4,0,0]=4 24 B8R0.28 C[C@@H](CCC=C(C)C)O L18884 [0,0,0,0,0,0|1,0,3]=4 25 B8R0.28 C[C@H](CCC=C(C)C)O L18883 [0,0,0,0,0,0|1,0,3]=4 26 B7R0.4 C#CCCCC(=O)O B25132 [1,0,0,0,0,0|0,0,2]=3 27 B7R0.4 C(CC#N)CC(=O)O H66674 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.4 C(CCBr)CC(=O)Cl A18046 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.4 C(CCBr)CC(=O)O A11765 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.4 C(CCCl)CC(=O)Cl H56237 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.4 C(CCN)CC(=O)O A15043 [1,0,0,0,0,0|1,0,0]=2 32 B7R0.4 C(CCN)CC(=O)O B24788 [1,0,0,0,0,0|1,0,0]=2 33 B7R0.4 C(COCC(=O)O)N H52289 [1,0,0,0,0,0|2,0,0]=3 34 B7R0.4 C=CCCCC(=O)O L12863 [1,0,0,0,0,0|0,0,2]=3 35 B7R0.4 CC#CCCC(C)C B20881 [1,0,0,0,0,0|1,0,2]=4 36 B7R0.4 CC(=O)CCCCCl H53462 [1,0,0,0,0,0|2,0,0]=3 37 B7R0.4 CC(=O)OCCCCl B25013 [1,0,0,0,0,0|3,0,0]=4 38 B7R0.4 CC(C)CCCCBr L09486 [1,0,0,0,0,0|1,0,1]=3 39 B7R0.4 CC(C)CCCCCl B20133 [1,0,0,0,0,0|1,0,1]=3 40 B7R0.4 CC(C)CCON=O L13909 [1,0,0,0,0,0|2,0,0]=3 41 B7R0.4 CC(C)OCCCN B23748 [1,0,0,0,0,0|2,0,1]=4 42 B7R0.4 CCCC#CC(=O)O L02526 [1,0,0,0,0,0|0,0,2]=3 43 B7R0.4 CCCCCC(=O)C A10200 [1,0,0,0,0,0|1,0,0]=2 44 B7R0.4 CCCCCC(=O)Cl B23027 [1,0,0,0,0,0|1,0,0]=2 45 B7R0.4 CCCCCC(=O)N H25929 [1,0,0,0,0,0|1,0,0]=2 46 B7R0.4 CCCCCC(=O)O A13789 [1,0,0,0,0,0|0,0,0]=1 47 B7R0.4 CCCCCC(C)C H26220 [1,0,0,0,0,0|1,0,1]=3 48 B7R0.4 CCCCCC(C)N B22863 [1,0,0,0,0,0|2,0,1]=4 49 B7R0.4 CCCCCC(C)N L08596 [1,0,0,0,0,0|2,0,1]=4 50 B7R0.4 CCCCCC(C)O A18391 [1,0,0,0,0,0|1,0,1]=3 51 B7R0.4 CCCCCC(C)[Zn+] H58890 [1,0,0,0,0,0|2,0,1]=4 52 B7R0.4 CCCCC[C@@H](C)N L19306 [1,0,0,0,0,0|2,0,1]=4 53 B7R0.4 CCCCC[C@H](C)N L19307 [1,0,0,0,0,0|2,0,1]=4 54 B7R0.4 CCCCC[C@H](C)O 33795 [1,0,0,0,0,0|1,0,1]=3 55 B7R0.4 CCCCNC(=O)N L02854 [1,0,0,0,0,0|2,0,0]=3 56 B7R0.4 CCCCNC(=S)N L09654 [1,0,0,0,0,0|2,1,0]=4 57 B7R0.4 CCCCOC(=O)C 19395 [1,0,0,0,0,0|2,0,0]=3 58 B7R0.4 CCCCOC(=O)C 39197 [1,0,0,0,0,0|2,0,0]=3 59 B7R0.4 CCCCOC(=O)C A19412 [1,0,0,0,0,0|2,0,0]=3 60 B7R0.4 CCCCOC(=O)Cl B22215 [1,0,0,0,0,0|2,0,0]=3 61 B7R0.4 CCC\C=C\C(=O)C A19086 [1,0,0,0,0,0|1,0,2]=4 62 B7R0.4 CCC\C=C\C(=O)O A13571 [1,0,0,0,0,0|0,0,2]=3 63 B7R0.4 CC\C=C\CC(=O)O A13428 [1,0,0,0,0,0|0,0,2]=3 64 B7R0.4 CN(C)CCCCN H50276 [1,0,0,0,0,0|2,0,1]=4 65 B7R0.4 CN(C)CCCCN H51139 [1,0,0,0,0,0|2,0,1]=4 66 B7R0.4 CNCCCN(C)C A17660 [1,0,0,0,0,0|3,0,0]=4 67 B7R0.4 COCCOC(=O)Cl H25937 [1,0,0,0,0,0|3,0,0]=4 68 B7R0.4 C\C=C\CCC(=O)O L02724 [1,0,0,0,0,0|0,0,2]=3 69 B9R0.1 CC(C)C\C=C\C(=O)OC L20190 [0,1,0,0,0,0|0,0,2]=3 70 B9R0.1 CN(C)CCOC(=O)C=C L13506 [0,1,0,0,0,0|3,0,0]=4 71 B9R0.1 COC(=O)CCCC(=O)Cl B25141 [0,1,0,0,0,0|2,0,1]=4 72 B9R0.1 COC(=O)CCCC(=O)O L09196 [0,1,0,0,0,0|1,0,1]=3 73 B9R0.7 C(CC(=O)N)C(C(=O)O)N H62915 [0,1,0,0,0,0|2,0,1]=4 74 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N A14201 [0,1,0,0,0,0|2,0,1]=4 75 B9R0.7 C(CC(=O)O)C(C(=O)O)N A17719 [0,1,0,0,0,0|2,0,1]=4 76 B9R0.7 C(CC(=O)O)C(C(=O)O)N H63075 [0,1,0,0,0,0|2,0,1]=4 77 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N A12505 [0,1,0,0,0,0|2,0,1]=4 78 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N A15031 [0,1,0,0,0,0|2,0,1]=4 79 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N A12919 [0,1,0,0,0,0|2,0,1]=4 80 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N A17232 [0,1,0,0,0,0|2,0,1]=4 81 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N A14191 [0,1,0,0,0,0|2,0,1]=4 82 B9R0.7 CC(CCC(=O)O)C(=O)O A11823 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.7 CN(C)C(=O)CCC(=O)O L08796 [0,1,0,0,0,0|1,0,1]=3 84 B9R0.7 CS(=O)CCC(C(=O)O)N A18081 [0,1,0,0,0,0|2,0,0]=3 85 B9R0.53 CC(C)CC(=O)CC(=O)C A13373 [0,1,0,0,0,0|1,0,1]=3 86 B9R0.53 CC(C)C[C@@H](CC(=O)O)N H65857 [0,1,0,0,0,0|0,0,0]=1 87 B9R0.53 CC(C)OC(=O)CC(=O)C A11907 [0,1,0,0,0,0|2,0,1]=4 88 B9R0.53 CC(CC(=O)O)CC(=O)O B24737 [0,1,0,0,0,0|2,0,1]=4 89 B9R0.56 CC(=O)OCC[N+](C)(C)C A11694 [0,1,0,0,0,0|3,0,0]=4 90 B9R0.56 CC(=O)OCC[N+](C)(C)C L02168 [0,1,0,0,0,0|3,0,0]=4 91 B9R0.56 CC(=O)SCC[N+](C)(C)C A16802 [0,1,0,0,0,0|3,0,0]=4 92 B9R0.56 CC(C)CCCC(C)(C)O B25691 [0,1,0,0,0,0|1,0,1]=3 93 B9R0.56 C[N+](C)(C)CCOC(=O)N L06674 [0,1,0,0,0,0|3,0,0]=4 94 B9R1.35 C1CC(=O)CC1C(=O)O H60414 [0,0,0,1,0,0|1,0,1]=3 95 B9R1.35 C1CC(=O)NC1C(=O)O L09424 [0,0,0,1,0,0|2,0,1]=4 96 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O L11711 [0,0,0,1,0,0|2,0,1]=4 97 B9R1.35 C1CC(=O)N[C@H]1C(=O)O B24678 [0,0,0,1,0,0|2,0,1]=4 98 B9R1.35 C1C[C@@H](C[C@@H]1C(=O)O)N H52122 [0,0,0,1,0,0|1,0,0]=2 99 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N H52040 [0,0,0,1,0,0|1,0,0]=2 100 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)N)F H27235 [0,0,0,1,0,0|3,0,0]=4 101 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O H27194 [0,0,0,1,0,0|2,0,0]=3 102 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)O H27421 [0,0,0,1,0,0|2,0,0]=3 103 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O H52013 [0,0,0,1,0,0|1,0,2]=4 104 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O A11851 [0,0,0,1,0,0|2,0,0]=3 105 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O H27633 [0,0,0,1,0,0|2,0,0]=3 106 B9R1.35 C1[C@H](NCC1=O)C(=O)O H57691 [0,0,0,1,0,0|2,0,1]=4 107 B9R1.35 CC(C)[C@@H]1COC(=O)N1 L14518 [0,0,0,1,0,0|2,0,0]=3 108 B9R1.35 CC(C)[C@H]1COC(=O)N1 A14029 [0,0,0,1,0,0|2,0,0]=3 109 B9R1.66 CC1(CC(=O)CCO1)C H27774 [0,0,0,1,0,0|2,0,0]=3 110 B9R1.66 CC1(CCCC(=O)C1)C H28000 [0,0,0,1,0,0|1,0,0]=2 111 B7R0.6 C(CC(=O)O)C(=O)N L06539 [0,0,0,0,1,0|2,0,1]=4 112 B7R0.6 C(CC(=O)O)C(=O)O 33272 [0,0,0,0,1,0|2,0,1]=4 113 B7R0.6 C(CC(=O)O)C(=O)O A12084 [0,0,0,0,1,0|2,0,1]=4 114 B7R0.6 CC(=O)CCC(=O)C B25686 [0,0,0,0,1,0|2,0,1]=4 115 B7R0.6 CC(=O)CCC(=O)O A10813 [0,0,0,0,1,0|1,0,1]=3 116 B7R0.6 CC(=O)NCC(=O)O B21887 [0,0,0,0,1,0|2,0,1]=4 117 B7R0.6 CC(C)CCC(=O)C L17584 [0,0,0,0,1,0|1,0,0]=2 118 B7R0.6 CC(C)CCC(=O)O A15405 [0,0,0,0,1,0|0,0,0]=1 119 B7R0.6 CC(C)CCC(C)C A15221 [0,0,0,0,1,0|2,0,1]=4 120 B7R0.6 CC(C)CCC(C)N L08638 [0,0,0,0,1,0|2,0,1]=4 121 B7R0.6 CC(C)COC(=O)C A14892 [0,0,0,0,1,0|2,0,0]=3 122 B7R0.6 CC(C)COC(=O)Cl A14692 [0,0,0,0,1,0|2,0,0]=3 123 B7R0.6 CC(C)\C=C\C(=O)O B22639 [0,0,0,0,1,0|0,0,2]=3 124 B7R0.6 CC(CCC(C)O)O B25470 [0,0,0,0,1,0|2,0,1]=4 125 B7R0.6 C[C@@H](CC[C@H](C)O)O B25539 [0,0,0,0,1,0|2,0,1]=4 126 B9R0.55 C(CCC(=O)O)CC(=O)O A13705 [0,0,0,0,0,1|2,0,1]=4 127 B9R0.55 CC(=O)CCCCC(=O)O A14810 [0,0,0,0,0,1|1,0,1]=3 128 B9R0.55 CC(=O)NCCCC(=O)O A11039 [0,0,0,0,0,1|1,0,1]=3 129 B9R0.55 CC(C)CCCCC(=O)O H30392 [0,0,0,0,0,1|0,0,0]=1 130 B9R0.55 CC(C)CCCCC(C)C B21646 [0,0,0,0,0,1|2,0,1]=4 131 B6R0.4 B(CCCC)(O)O A13725 [2,0,0,0,0,0|1,0,1]=4 132 B6R0.4 C#CCCC(=O)O L09282 [2,0,0,0,0,0|0,0,2]=4 133 B6R0.4 C(CC(=O)Cl)CBr A12094 [2,0,0,0,0,0|2,0,0]=4 134 B6R0.4 C(CC(=O)Cl)CCl A12249 [2,0,0,0,0,0|2,0,0]=4 135 B6R0.4 C(CC(=O)O)CBr A12870 [2,0,0,0,0,0|1,0,0]=3 136 B6R0.4 C(CC(=O)O)CN A11016 [2,0,0,0,0,0|1,0,0]=3 137 B6R0.4 C=CCCC(=O)O A13991 [2,0,0,0,0,0|0,0,2]=4 138 B6R0.4 CC(=O)CCCCl A10269 [2,0,0,0,0,0|2,0,0]=4 139 B6R0.4 CC(=O)CCSC B22206 [2,0,0,0,0,0|2,0,0]=4 140 B6R0.4 CC(C)CCC#C L06014 [2,0,0,0,0,0|0,0,2]=4 141 B6R0.4 CC(C)CCC=C B20719 [2,0,0,0,0,0|0,0,1]=3 142 B6R0.4 CC(C)CON=O L05259 [2,0,0,0,0,0|2,0,0]=4 143 B6R0.4 CC(C)NCCN B23391 [2,0,0,0,0,0|2,0,0]=4 144 B6R0.4 CC(C)OCCO L13241 [2,0,0,0,0,0|1,0,0]=3 145 B6R0.4 CC(C)SCCO L05312 [2,0,0,0,0,0|1,0,0]=3 146 B6R0.4 CC(CCCBr)Br L09842 [2,0,0,0,0,0|2,0,0]=4 147 B6R0.4 CCC#CC(=O)O H53411 [2,0,0,0,0,0|0,0,2]=4 148 B6R0.4 CCCCC(=O)C A14867 [2,0,0,0,0,0|1,0,0]=3 149 B6R0.4 CCCCC(=O)Cl B22637 [2,0,0,0,0,0|1,0,0]=3 150 B6R0.4 CCCCC(=O)N L14601 [2,0,0,0,0,0|1,0,0]=3 151 B6R0.4 CCCCC(=O)O A16238 [2,0,0,0,0,0|0,0,0]=2 152 B6R0.4 CCCCC(C)Br L03364 [2,0,0,0,0,0|1,0,1]=4 153 B6R0.4 CCCCC(C)O L05993 [2,0,0,0,0,0|1,0,1]=4 154 B6R0.4 CCCCC(C)[Zn+] H58543 [2,0,0,0,0,0|1,0,1]=4 155 B6R0.4 CCCC[C@@H](C)N L19304 [2,0,0,0,0,0|1,0,1]=4 156 B6R0.4 CCCC[C@H](C)N L19305 [2,0,0,0,0,0|1,0,1]=4 157 B6R0.4 CCCC[C@H](C)O L10401 [2,0,0,0,0,0|1,0,1]=4 158 B6R0.4 CCCC[Sn](=O)O A18290 [2,0,0,0,0,0|1,0,0]=3 159 B6R0.4 CCCNC(=O)N A10160 [2,0,0,0,0,0|2,0,0]=4 160 B6R0.4 CCCNC(C)C H50256 [2,0,0,0,0,0|1,0,1]=4 161 B6R0.4 CCCOC(=O)C L15355 [2,0,0,0,0,0|2,0,0]=4 162 B6R0.4 CCCSC(=O)C B21875 [2,0,0,0,0,0|2,0,0]=4 163 B6R0.4 CCOCC(=O)Cl H34443 [2,0,0,0,0,0|2,0,0]=4 164 B6R0.4 CCOCC(=O)O B24194 [2,0,0,0,0,0|1,0,0]=3 165 B6R0.4 CCSCC(=O)C L04142 [2,0,0,0,0,0|2,0,0]=4 166 B6R0.4 CCSCC(=O)O L04743 [2,0,0,0,0,0|1,0,0]=3 167 B6R0.4 CC\C=C\C(=O)O A12689 [2,0,0,0,0,0|0,0,2]=4 168 B6R0.4 CN(C)CCCCl A15459 [2,0,0,0,0,0|2,0,0]=4 169 B6R0.4 CN(C)CCCCl H65371 [2,0,0,0,0,0|2,0,0]=4 170 B6R0.4 CN(C)CCCN L03539 [2,0,0,0,0,0|2,0,0]=4 171 B6R0.4 CN(C)CCCO A12800 [2,0,0,0,0,0|1,0,0]=3 172 B6R0.4 CSCCC(=O)O L12861 [2,0,0,0,0,0|1,0,0]=3 173 B6R0.6 C(CC=O)CC=O A10500 [2,0,0,0,0,0|1,0,1]=4 174 B6R0.6 C(CC=O)CC=O A17876 [2,0,0,0,0,0|1,0,1]=4 175 B6R0.6 C(CCN)CCO H33954 [2,0,0,0,0,0|1,0,1]=4 176 B6R0.6 C(CCN)CCO L01979 [2,0,0,0,0,0|1,0,1]=4 177 B6R0.6 C(CCO)CCCl L12088 [2,0,0,0,0,0|1,0,1]=4 178 B6R0.6 C(CCO)CCO A13998 [2,0,0,0,0,0|1,0,1]=4 179 B6R0.6 C=CCCCCBr L12909 [2,0,0,0,0,0|2,0,0]=4 180 B6R0.6 C=CCCCCCl H53396 [2,0,0,0,0,0|2,0,0]=4 181 B6R0.6 C=CCCCCO A15766 [2,0,0,0,0,0|2,0,0]=4 182 B6R0.6 C=CCCCC[Zn+] H58622 [2,0,0,0,0,0|2,0,0]=4 183 B6R0.6 CCCCCC#C A11130 [2,0,0,0,0,0|1,0,1]=4 184 B6R0.6 CCCCCC=C L11487 [2,0,0,0,0,0|1,0,0]=3 185 B6R0.6 CCCCCC=O A16265 [2,0,0,0,0,0|0,0,0]=2 186 B6R0.6 CCCCCCBr A15166 [2,0,0,0,0,0|1,0,1]=4 187 B6R0.6 CCCCCCC 22911 [2,0,0,0,0,0|1,0,1]=4 188 B6R0.6 CCCCCCC 32441 [2,0,0,0,0,0|1,0,1]=4 189 B6R0.6 CCCCCCC 40978 [2,0,0,0,0,0|1,0,1]=4 190 B6R0.6 CCCCCCC 44457 [2,0,0,0,0,0|1,0,1]=4 191 B6R0.6 CCCCCCC 47191 [2,0,0,0,0,0|1,0,1]=4 192 B6R0.6 CCCCCCC A19894 [2,0,0,0,0,0|1,0,1]=4 193 B6R0.6 CCCCCCC H33987 [2,0,0,0,0,0|1,0,1]=4 194 B6R0.6 CCCCCCCl B22379 [2,0,0,0,0,0|1,0,1]=4 195 B6R0.6 CCCCCCI A13784 [2,0,0,0,0,0|1,0,1]=4 196 B6R0.6 CCCCCCN A15663 [2,0,0,0,0,0|1,0,1]=4 197 B6R0.6 CCCCCCO A18232 [2,0,0,0,0,0|0,0,1]=3 198 B6R0.6 CCCCCCS L09659 [2,0,0,0,0,0|0,1,1]=4 199 B6R0.6 CCCCCC[Mg+] H51167 [2,0,0,0,0,0|1,0,1]=4 200 B6R0.6 CCCCCC[Zn+] H58384 [2,0,0,0,0,0|1,0,1]=4 201 B6R0.6 CCCCCNC L04882 [2,0,0,0,0,0|2,0,0]=4 202 B6R0.6 CCCCN=C=O L05664 [2,0,0,0,0,0|1,0,1]=4 203 B6R0.6 CCCCOC=C B23673 [2,0,0,0,0,0|2,0,0]=4 204 B6R0.6 CCCCOC=O A13882 [2,0,0,0,0,0|1,0,0]=3 205 B6R0.6 CCCCON=O H56501 [2,0,0,0,0,0|2,0,0]=4 206 B6R0.6 CCCSCCO L12528 [2,0,0,0,0,0|1,0,1]=4 207 B6R0.6 CCC\C=C\C=O A11513 [2,0,0,0,0,0|0,0,2]=4 208 B6R0.6 CCSCCCO B22710 [2,0,0,0,0,0|1,0,1]=4 209 B6R0.6 COCCCCO H50339 [2,0,0,0,0,0|1,0,1]=4 210 B6R0.6 CSCCCCO B22673 [2,0,0,0,0,0|1,0,1]=4 211 B6R0.6 [Li]CCCCCC 47271 [2,0,0,0,0,0|1,0,1]=4 212 B6R0.6 [Li]CCCCCC L15102 [2,0,0,0,0,0|1,0,1]=4 213 B8R0.5 C#CC[C@@H](CC(=O)O)N H52010 [1,1,0,0,0,0|0,0,2]=4 214 B8R0.5 C#CC[C@H](CC(=O)O)N H52103 [1,1,0,0,0,0|0,0,2]=4 215 B8R0.5 CCOC(=O)CC(=O)O 44692 [1,1,0,0,0,0|1,0,1]=4 216 B8R0.5 CCOC(=O)CC(=O)O A12627 [1,1,0,0,0,0|1,0,1]=4 217 B8R0.6 C(CCO)CC(CO)O L06032 [1,1,0,0,0,0|1,0,1]=4 218 B8R0.6 CCCC#CC(=O)OC B23065 [1,1,0,0,0,0|0,0,2]=4 219 B8R0.6 CCCCCC(=O)C=C L07189 [1,1,0,0,0,0|1,0,0]=3 220 B8R0.6 CCCCCC(=O)CC A12113 [1,1,0,0,0,0|1,0,0]=3 221 B8R0.6 CCCCCC(=O)OC A10757 [1,1,0,0,0,0|0,0,0]=2 222 B8R0.6 CCCCCC(C#C)O A13267 [1,1,0,0,0,0|1,0,1]=4 223 B8R0.6 CCCCCC(C=C)O A12079 [1,1,0,0,0,0|1,0,1]=4 224 B8R0.6 CCCCCC(CC)O A14488 [1,1,0,0,0,0|1,0,1]=4 225 B8R0.6 CCCCC[C@@H](C#C)O L19046 [1,1,0,0,0,0|1,0,1]=4 226 B8R0.6 CCCCC[C@H](C#C)O L19045 [1,1,0,0,0,0|1,0,1]=4 227 B8R0.6 CCCCC[C@H](CC)O H66963 [1,1,0,0,0,0|1,0,1]=4 228 B8R0.6 CCCCOC(=O)C=C L03476 [1,1,0,0,0,0|2,0,0]=4 229 B8R0.6 CCCCOC(=O)CC B20125 [1,1,0,0,0,0|2,0,0]=4 230 B8R0.6 CCC\C=C\C(=O)OC L08030 [1,1,0,0,0,0|0,0,2]=4 231 B8R0.6 COC(=O)CCCC#C H53370 [1,1,0,0,0,0|0,0,2]=4 232 B8R0.6 COC(=O)CCCCBr A19072 [1,1,0,0,0,0|1,0,0]=3 233 B8R0.6 COC(=O)CCCCCl B25408 [1,1,0,0,0,0|1,0,0]=3 234 B8R0.6 COC(=O)CCCSC L11000 [1,1,0,0,0,0|1,0,0]=3 235 B8R0.7 B(CCCCCC)(O)O B22446 [1,1,0,0,0,0|1,0,1]=4 236 B8R0.7 C#CCCCCC(=O)O H53519 [1,1,0,0,0,0|0,0,1]=3 237 B8R0.7 C(CCC(=O)Cl)CCBr A11063 [1,1,0,0,0,0|1,0,0]=3 238 B8R0.7 C(CCC(=O)Cl)CCCl L11111 [1,1,0,0,0,0|1,0,0]=3 239 B8R0.7 C(CCC(=O)O)CCBr A15761 [1,1,0,0,0,0|0,0,0]=2 240 B8R0.7 C(CCC(=O)O)CCN A14719 [1,1,0,0,0,0|0,0,0]=2 241 B8R0.7 C(CCC(=O)O)CCO B24857 [1,1,0,0,0,0|0,0,0]=2 242 B8R0.7 C(CNCC(=O)O)C#N A18199 [1,1,0,0,0,0|1,0,1]=4 243 B8R0.7 C=CCCCCC(=O)O L13144 [1,1,0,0,0,0|0,0,1]=3 244 B8R0.7 CC(=O)OCCCCBr A15632 [1,1,0,0,0,0|2,0,0]=4 245 B8R0.7 CC(=O)OCCCCCl B22582 [1,1,0,0,0,0|2,0,0]=4 246 B8R0.7 CC(=O)OCCCCI H31826 [1,1,0,0,0,0|2,0,0]=4 247 B8R0.7 CC(C)CCCCCN B24746 [1,1,0,0,0,0|1,0,1]=4 248 B8R0.7 CCCCCCC(=O)C A11643 [1,1,0,0,0,0|1,0,0]=3 249 B8R0.7 CCCCCCC(=O)Cl L03315 [1,1,0,0,0,0|1,0,0]=3 250 B8R0.7 CCCCCCC(=O)O A17704 [1,1,0,0,0,0|0,0,0]=2 251 B8R0.7 CCCCCCC(C)O A16985 [1,1,0,0,0,0|1,0,1]=4 252 B8R0.7 CCCCCC[C@@H](C)O L11502 [1,1,0,0,0,0|1,0,1]=4 253 B8R0.7 CCCCCC[C@H](C)O L12425 [1,1,0,0,0,0|1,0,1]=4 254 B8R0.7 CCCCCOC(=O)C L10852 [1,1,0,0,0,0|1,0,0]=3 255 B8R0.7 CCCCOCC(=O)O H50210 [1,1,0,0,0,0|0,0,0]=2 256 B8R0.7 CCCC\C=C\C(=O)C A14652 [1,1,0,0,0,0|1,0,1]=4 257 B8R0.7 CCOCCOC(=O)C A13639 [1,1,0,0,0,0|2,0,0]=4 258 B8R0.7 COCCOCC(=O)Cl L18423 [1,1,0,0,0,0|2,0,0]=4 259 B8R0.7 COCCOCC(=O)O L20090 [1,1,0,0,0,0|1,0,0]=3 260 B8R0.8 C(CC(C(=O)O)N)CN A18173 [1,1,0,0,0,0|1,0,0]=3 261 B8R0.8 C(C[C@@H](C(=O)O)N)CN A12111 [1,1,0,0,0,0|1,0,0]=3 262 B8R0.8 C(C[C@H](C(=O)O)N)CN L00793 [1,1,0,0,0,0|1,0,0]=3 263 B8R0.8 CCCCC(=O)C(=O)C A19136 [1,1,0,0,0,0|1,0,1]=4 264 B8R0.8 CCCCC(C(=O)O)Br B24228 [1,1,0,0,0,0|0,0,0]=2 265 B8R0.8 CCCCC(C(=O)O)N A10791 [1,1,0,0,0,0|0,0,0]=2 266 B8R0.8 CCCCC(C(C)C)O L03492 [1,1,0,0,0,0|1,0,1]=4 267 B8R0.8 CCCCC(C)C(=O)Cl H32829 [1,1,0,0,0,0|1,0,0]=3 268 B8R0.8 CCCCC(C)C(=O)O A11290 [1,1,0,0,0,0|0,0,0]=2 269 B8R0.8 CCCC[C@@H](C(=O)O)N L03913 [1,1,0,0,0,0|0,0,0]=2 270 B8R0.8 CCCC[C@H](C(=O)O)N L08257 [1,1,0,0,0,0|0,0,0]=2 271 B8R0.8 CSCCC(C(=O)O)N A11457 [1,1,0,0,0,0|1,0,0]=3 272 B8R0.8 CSCC[C@@H](C(=O)O)N A10318 [1,1,0,0,0,0|1,0,0]=3 273 B8R0.8 CSCC[C@@H](C(=O)O)N B21342 [1,1,0,0,0,0|1,0,0]=3 274 B8R0.8 CSCC[C@H](C(=O)O)N B21213 [1,1,0,0,0,0|1,0,0]=3 275 B8R0.9 C(CC(=O)O)C(=O)CN A16942 [1,1,0,0,0,0|1,0,1]=4 276 B8R0.9 COC(=O)CCC(=O)O H59722 [1,1,0,0,0,0|1,0,1]=4 277 B8R0.21 CCCCCS(=O)(=O)[O-] 15714 [1,1,0,0,0,0|1,0,1]=4 278 B8R0.21 CCCCCS(=O)(=O)[O-] B20699 [1,1,0,0,0,0|1,0,1]=4 279 B8R0.23 CC(C)CC(=O)C(=O)O H60076 [0,1,0,0,1,0|0,0,1]=3 280 B8R0.23 CC(C)CC(C(=O)O)N A10590 [0,1,0,0,1,0|0,0,0]=2 281 B8R0.23 CC(C)CC(C(=O)O)O H60459 [0,1,0,0,1,0|0,0,0]=2 282 B8R0.23 CC(C)C[C@@H](C(=O)N)N B22914 [0,1,0,0,1,0|1,0,0]=3 283 B8R0.23 CC(C)C[C@@H](C(=O)O)N A12311 [0,1,0,0,1,0|0,0,0]=2 284 B8R0.23 CC(C)C[C@H](C(=O)O)N A14842 [0,1,0,0,1,0|0,0,0]=2 285 B8R0.23 CC(C)\C=C(/C)\C(=O)O B22701 [0,1,0,0,1,0|0,0,2]=4 286 B8R0.29 C(CC(Cl)(Cl)Cl)C(=O)O H50219 [0,1,0,0,1,0|2,0,0]=4 287 B8R0.29 C(CC(F)(F)F)C(=O)O B22186 [0,1,0,0,1,0|2,0,0]=4 288 B8R0.29 CC(C)(C)NCC(=O)O H64270 [0,1,0,0,1,0|1,0,0]=3 289 B8R0.29 CC(C)(C)OCC(=O)O H35600 [0,1,0,0,1,0|1,0,0]=3 290 B8R0.29 CC(C)CCC(C)(C)O B20352 [0,1,0,0,1,0|1,0,1]=4 291 B10R0.55 COC(=O)CCCCC(=O)O L09061 [0,1,0,0,0,1|1,0,1]=4 292 B10R0.3 CCCC(=O)OCCC(C)C B21103 [0,2,0,0,0,0|2,0,0]=4 293 B10R0.3 CCOC(=O)CCCC(=O)C L17848 [0,2,0,0,0,0|1,0,1]=4 294 B10R0.3 CCOC(=O)CCCC(=O)O L03941 [0,2,0,0,0,0|1,0,1]=4 295 B10R0.57 COC(=O)[C@H](CCC(=O)O)N H63279 [0,2,0,0,0,0|1,0,1]=4 296 B10R0.59 COC(=O)CCCC(=O)OC B24359 [0,2,0,0,0,0|1,0,1]=4 297 B10R0.82 COC(=O)CC[C@@H](C(=O)O)N B24859 [0,2,0,0,0,0|1,0,1]=4 298 B10R0.92 CC(C)(C)OC[C@H](C(=O)O)N H63812 [0,2,0,0,0,0|1,0,0]=3 299 B10R0.92 CC(C)(C)SC[C@@H](C(=O)O)N H59244 [0,2,0,0,0,0|1,0,0]=3 300 B10R0.92 CS(=O)(=O)CCC(C(=O)O)N B25094 [0,2,0,0,0,0|2,0,0]=4 301 B10R0.92 CS(=O)(=O)CC[C@@H](C(=O)O)N A17027 [0,2,0,0,0,0|2,0,0]=4 302 B10R0.31 CC(C)(C)OC(=O)CC(=O)O H26223 [0,2,0,0,0,0|1,0,1]=4 303 B10R0.31 CC(CC(=O)O)CC(C)(C)C L13360 [0,2,0,0,0,0|0,0,0]=2 304 B10R0.31 C[N+](C)(C)CC(CC(=O)[O-])O A16589 [0,2,0,0,0,0|1,0,1]=4 305 B10R0.31 C[N+](C)(C)C[C@@H](CC(=O)[O-])O A17618 [0,2,0,0,0,0|1,0,1]=4 306 B8R1.1 C1CC(=O)N[C@@H]1CO L18359 [1,0,0,1,0,0|2,0,0]=4 307 B8R1.1 C1CC(=O)N[C@H]1CO L18358 [1,0,0,1,0,0|2,0,0]=4 308 B8R1.1 CCC1CCC(=O)C1 B20432 [1,0,0,1,0,0|1,0,0]=3 309 B8R1.1 CCC1CCC(=O)O1 A19642 [1,0,0,1,0,0|0,0,0]=2 310 B8R1.4 C1CC(=O)CC(=O)C1 A11109 [1,0,0,1,0,0|1,0,1]=4 311 B8R1.4 C1CC(=O)OC(=O)C1 A11152 [1,0,0,1,0,0|1,0,1]=4 312 B8R1.4 C1CC(CC(C1)O)O L04110 [1,0,0,1,0,0|1,0,1]=4 313 B8R1.4 CC1=CC(=O)CCC1 A15704 [1,0,0,1,0,0|0,0,2]=4 314 B8R1.4 CC1CCCC(=O)O1 A19274 [1,0,0,1,0,0|0,0,0]=2 315 B8R1.4 CN1CCCC(C1)O L10829 [1,0,0,1,0,0|1,0,1]=4 316 B8R1.4 CN1CCNC(=O)C1 H57633 [1,0,0,1,0,0|2,0,0]=4 317 B8R1.4 C[C@H]1CCC[C@H](C1)O B20288 [1,0,0,1,0,0|0,0,1]=3 318 B8R1.7 B(C1CCCC1)(O)O H27081 [1,0,0,1,0,0|1,0,1]=4 319 B8R1.7 C1C=CCC1C(=O)O B25456 [1,0,0,1,0,0|0,0,2]=4 320 B8R1.7 C1CC(NC1)C(=O)O A13137 [1,0,0,1,0,0|1,0,0]=3 321 B8R1.7 C1CC(OC1)C(=O)O B22927 [1,0,0,1,0,0|1,0,0]=3 322 B8R1.7 C1CC=C(C1)C(=O)O A13271 [1,0,0,1,0,0|0,0,2]=4 323 B8R1.7 C1CCC(C1)C(=O)Cl A14142 [1,0,0,1,0,0|1,0,0]=3 324 B8R1.7 C1CCC(C1)C(=O)O A12375 [1,0,0,1,0,0|0,0,0]=2 325 B8R1.7 C1CCC(C1)[N+](=O)[O-] L08029 [1,0,0,1,0,0|1,0,1]=4 326 B8R1.7 C1CCN(C1)C(=O)Cl L13396 [1,0,0,1,0,0|2,0,0]=4 327 B8R1.7 C1CNCC1C(=O)O H57365 [1,0,0,1,0,0|1,0,0]=3 328 B8R1.7 C1CNC[C@@H]1C(=O)O H57356 [1,0,0,1,0,0|1,0,0]=3 329 B8R1.7 C1CNC[C@H]1C(=O)O H57895 [1,0,0,1,0,0|1,0,0]=3 330 B8R1.7 C1COC[C@H]1C(=O)O H66392 [1,0,0,1,0,0|1,0,0]=3 331 B8R1.7 C1CSC(N1)C(=O)O A11564 [1,0,0,1,0,0|2,0,0]=4 332 B8R1.7 C1CS[C@H](N1)C(=O)O A15033 [1,0,0,1,0,0|2,0,0]=4 333 B8R1.7 C1C[C@@H](NC1)C(=O)N H30901 [1,0,0,1,0,0|2,0,0]=4 334 B8R1.7 C1C[C@@H](NC1)C(=O)N H65690 [1,0,0,1,0,0|2,0,0]=4 335 B8R1.7 C1C[C@@H](NC1)C(=O)O A10682 [1,0,0,1,0,0|1,0,0]=3 336 B8R1.7 C1C[C@@H](OC1)C(=O)O L19410 [1,0,0,1,0,0|1,0,0]=3 337 B8R1.7 C1C[C@H](NC1)C(=O)N L20417 [1,0,0,1,0,0|2,0,0]=4 338 B8R1.7 C1C[C@H](NC1)C(=O)O A10199 [1,0,0,1,0,0|1,0,0]=3 339 B8R1.7 C1C[C@H](OC1)C(=O)O L19411 [1,0,0,1,0,0|1,0,0]=3 340 B8R1.7 CC(=O)C1CCCC1 H64744 [1,0,0,1,0,0|1,0,0]=3 341 B8R1.7 CC(C1CCCC1)O L03446 [1,0,0,1,0,0|1,0,1]=4 342 B8R1.22 C1CC(=O)CCNC1 H66355 [1,0,0,1,0,0|2,0,0]=4 343 B8R1.22 C1CCC(=O)NCC1 L06999 [1,0,0,1,0,0|1,0,0]=3 344 B8R1.22 C1CCC(=O)OCC1 A10299 [1,0,0,1,0,0|0,0,0]=2 345 B8R1.22 C1CCC(=O)[N-]CC1 44686 [1,0,0,1,0,0|1,0,0]=3 346 B8R1.22 C1CCCC(=O)CC1 A13421 [1,0,0,1,0,0|1,0,0]=3 347 B8R1.22 C1CNCCNC1=O H26990 [1,0,0,1,0,0|2,0,0]=4 348 B8R1.22 C1COCCNC1=O B22406 [1,0,0,1,0,0|2,0,0]=4 349 B8R1.72 CC1(CCCCC1)O L00967 [1,0,0,1,0,0|1,0,1]=4 350 B8R1.72 CC1(CCCNC1)C H25753 [1,0,0,1,0,0|2,0,0]=4 351 B8R1.3 CC1CCC(=O)CC1 A13186 [0,0,0,1,1,0|1,0,0]=3 352 B8R1.3 CC1CCC(CC1)O A16734 [0,0,0,1,1,0|1,0,1]=4 353 B8R1.3 CN1CCC(=O)CC1 A13352 [0,0,0,1,1,0|2,0,0]=4 354 B8R1.3 C[C@H]1CC[C@@H](CC1)O B20054 [0,0,0,1,1,0|1,0,1]=4 355 B8R1.3 C[C@H]1CC[C@H](CC1)O B20792 [0,0,0,1,1,0|1,0,1]=4 356 B8R1.23 C1C(CC1=O)C(=O)O H64774 [0,0,0,1,1,0|1,0,1]=4 357 B8R1.51 CC1(CC(=O)NC1)C H33209 [0,0,0,1,1,0|2,0,0]=4 358 B8R1.77 C1C(C1(F)F)C(=O)O H25752 [0,0,0,1,1,0|2,0,0]=4 359 B10R1.113 C1C[C@H](C[C@@H](C1)N)C(=O)N H62529 [0,0,0,1,0,1|2,0,0]=4 360 B10R1.113 C1C[C@H](C[C@@H](C1)N)C(=O)O H62232 [0,0,0,1,0,1|1,0,0]=3 361 B10R1.113 CN1CCC=C(C1)C(=O)O L07343 [0,0,0,1,0,1|1,0,1]=4 362 B10R1.13 C1CC(=O)CCC1C(=O)O H27294 [0,1,0,1,0,0|1,0,1]=4 363 B10R1.13 C1[C@@H](CC[C@@H](C1)N)C(=O)O H27567 [0,1,0,1,0,0|1,0,0]=3 364 B10R1.13 C1[C@@H](CC[C@H](C1)N)C(=O)O H27489 [0,1,0,1,0,0|1,0,0]=3 365 B10R1.13 C1[C@@H](CC[C@H](C1)N)C(=O)O H31114 [0,1,0,1,0,0|1,0,0]=3 366 B10R1.13 CC(C)C1CCC(=O)CC1 L08863 [0,1,0,1,0,0|1,0,0]=3 367 B10R1.13 CC(C)N1CCC(=O)CC1 A11480 [0,1,0,1,0,0|2,0,0]=4 368 B10R1.13 CN1CCC(CC1)C(=O)O H33083 [0,1,0,1,0,0|1,0,0]=3 369 B10R1.13 C[C@H]1CC[C@@H](CC1)C(=O)O H27455 [0,1,0,1,0,0|0,0,0]=2 370 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)O H62384 [0,1,0,1,0,0|2,0,0]=4 371 B10R1.14 COC(=O)[C@@H]1C[C@H](CN1)O H51726 [0,1,0,1,0,0|2,0,0]=4 372 B10R1.31 CCC1NC(CS1)C(=O)O H62626 [0,1,0,1,0,0|2,0,0]=4 373 B10R1.301 CC1CCCC(C1=O)(C)C B21111 [0,1,0,1,0,0|1,0,1]=4 374 B10R1.211 C1CC1C(=O)CCC(=O)O H51078 [0,1,0,1,0,0|0,0,1]=3 375 B10R1.329 CC1(CC(=O)CC(=O)C1)C A10140 [0,1,0,1,0,0|1,0,1]=4 376 B10R1.329 CC1(OC(=O)CC(=O)O1)C A15603 [0,1,0,1,0,0|1,0,1]=4 377 B6R0.2 B(CC(C)C)(O)O H27698 [0,0,0,0,2,0|1,0,1]=4 378 B6R0.2 CC(=CC(=O)O)C A16865 [0,0,0,0,2,0|0,0,2]=4 379 B6R0.2 CC(C)CC(=C)C B20002 [0,0,0,0,2,0|2,0,0]=4 380 B6R0.2 CC(C)CC(=O)C 33346 [0,0,0,0,2,0|1,0,0]=3 381 B6R0.2 CC(C)CC(=O)C 43170 [0,0,0,0,2,0|1,0,0]=3 382 B6R0.2 CC(C)CC(=O)C A11618 [0,0,0,0,2,0|1,0,0]=3 383 B6R0.2 CC(C)CC(=O)Cl B24002 [0,0,0,0,2,0|1,0,0]=3 384 B6R0.2 CC(C)CC(=O)N L09072 [0,0,0,0,2,0|1,0,0]=3 385 B6R0.2 CC(C)CC(=O)O A18642 [0,0,0,0,2,0|0,0,0]=2 386 B6R0.2 CC(C)CC(C)O A13435 [0,0,0,0,2,0|1,0,1]=4 387 B6R0.2 CC(C)OC(=O)C L09337 [0,0,0,0,2,0|2,0,0]=4 388 B6R0.2 CC(CC(=O)C)[O-] 12542 [0,0,0,0,2,0|2,0,0]=4 389 B6R0.2 CC(CC(=O)C)[O-] 44538 [0,0,0,0,2,0|2,0,0]=4 390 B6R0.2 CC(CC(=O)O)Br B25684 [0,0,0,0,2,0|1,0,0]=3 391 B6R0.2 CC(CC(=O)O)O 43354 [0,0,0,0,2,0|1,0,0]=3 392 B6R0.2 CC(CC(=O)O)O H30426 [0,0,0,0,2,0|1,0,0]=3 393 B6R0.2 CC(CC(=O)[O-])O A11613 [0,0,0,0,2,0|1,0,1]=4 394 B6R0.2 CC([O-])CC(=O)C 46727 [0,0,0,0,2,0|2,0,0]=4 395 B6R0.2 CN(C)CC(=O)Cl L18475 [0,0,0,0,2,0|2,0,0]=4 396 B6R0.2 CN(C)CC(=O)O A18892 [0,0,0,0,2,0|1,0,0]=3 397 B6R0.2 CN(C)CC(=O)O A19670 [0,0,0,0,2,0|1,0,0]=3 398 B6R0.2 C[C@@H](CC(C)C)O L18882 [0,0,0,0,2,0|1,0,1]=4 399 B6R0.2 C[C@H](CC(C)C)O L18881 [0,0,0,0,2,0|1,0,1]=4