0 B7R0.2 CC(=O)CC(=O)OC A13696 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.2 CC(CN(C)C)CCl L06091 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.2 CCC(C)CC(=O)Cl H50415 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.2 CCC(C)CC(=O)O A18886 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.2 CCC(C)OC(=O)C L13892 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.2 COC(=O)CC(=O)N B25326 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.2 COC(=O)CC(=O)O H27772 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.2 COC(=O)CC(=O)[O-] L20429 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.1 C(CO)C(CO)O L05138 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 C(CO)[C@@H](CO)O L20258 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CC(CC=O)SC B22033 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.1 CCC(C)CCO B22356 [1,0,0,0,0,0|0,0,1]=2 12 B6R0.1 CCC(CC#C)O L05437 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.1 CCCC(CC)Br L00818 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.1 CCCC(CC)O B20210 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 CCCC(CC)[Zn+] H58535 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.2 B(CC(C)C)(O)O H27698 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.2 C(C(=O)O)C(=O)O 31715 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.2 C(C(=O)O)C(=O)O A11526 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.2 CC(=CC(=O)C)C A15111 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.2 CC(=CC(=O)O)C A16865 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.2 CC(=O)CC(=O)C A14117 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.2 CC(C)CC(=C)C B20002 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.2 CC(C)CC(=O)C 33346 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.2 CC(C)CC(=O)C 43170 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.2 CC(C)CC(=O)C A11618 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.2 CC(C)CC(=O)Cl B24002 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.2 CC(C)CC(=O)N L09072 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.2 CC(C)CC(=O)O A18642 [1,0,0,0,0,0|0,0,0]=1 29 B6R0.2 CC(C)CC(C)C L03570 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.2 CC(C)CC(C)O A13435 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.2 CC(C)NC(=S)N L12605 [1,0,0,0,0,0|2,1,0]=4 32 B6R0.2 CC(C)OC(=O)C L09337 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.2 CC(C)O[N+](=O)[O-] H60247 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.2 CC(CC(=O)C)[O-] 12542 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.2 CC(CC(=O)C)[O-] 44538 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.2 CC(CC(=O)O)Br B25684 [1,0,0,0,0,0|1,0,0]=2 37 B6R0.2 CC(CC(=O)O)O 43354 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.2 CC(CC(=O)O)O H30426 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.2 CC(CC(=O)[O-])O A11613 [1,0,0,0,0,0|1,0,1]=3 40 B6R0.2 CC(CC(C)O)O L01779 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.2 CC(CN(C)C)O B24234 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.2 CC(OC(=O)Cl)Cl L14197 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.2 CC([O-])CC(=O)C 46727 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.2 CN(C)CC(=O)Cl L18475 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.2 CN(C)CC(=O)O A18892 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.2 CN(C)CC(=O)O A19670 [1,0,0,0,0,0|1,0,0]=2 47 B6R0.2 C[C@@H](CC(C)C)O L18882 [1,0,0,0,0,0|1,0,1]=3 48 B6R0.2 C[C@@H](C[C@H](C)O)O H36013 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.2 C[C@H](CC(C)C)O L18881 [1,0,0,0,0,0|1,0,1]=3 50 B6R0.4 B(CCCC)(O)O A13725 [1,0,0,0,0,0|1,0,1]=3 51 B6R0.4 C#CCCC(=O)O L09282 [1,0,0,0,0,0|0,0,2]=3 52 B6R0.4 C(C(=O)O)NC=O H31053 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 C(CC(=O)Cl)CBr A12094 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.4 C(CC(=O)Cl)CCl A12249 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.4 C(CC(=O)O)CBr A12870 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.4 C(CC(=O)O)CN A11016 [1,0,0,0,0,0|1,0,0]=2 57 B6R0.4 C(COS(=O)O)O H60133 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.4 C=CCCC(=O)O A13991 [1,0,0,0,0,0|0,0,2]=3 59 B6R0.4 CC(=O)CCC=C B22505 [1,0,0,0,0,0|1,0,2]=4 60 B6R0.4 CC(=O)CCCCl A10269 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.4 CC(=O)CCSC B22206 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.4 CC(=O)NCCCl A11802 [1,0,0,0,0,0|3,0,0]=4 63 B6R0.4 CC(=O)NCCN L13398 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.4 CC(=O)NCCO A18638 [1,0,0,0,0,0|3,0,0]=4 65 B6R0.4 CC(=O)OCSC H32310 [1,0,0,0,0,0|3,0,0]=4 66 B6R0.4 CCC#CC(=O)C L05315 [1,0,0,0,0,0|1,0,2]=4 67 B6R0.4 CCC#CC(=O)O H53411 [1,0,0,0,0,0|0,0,2]=3 68 B6R0.4 CCCCC(=O)C A14867 [1,0,0,0,0,0|1,0,0]=2 69 B6R0.4 CCCCC(=O)Cl B22637 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.4 CCCCC(=O)N L14601 [1,0,0,0,0,0|1,0,0]=2 71 B6R0.4 CCCCC(=O)O A16238 [1,0,0,0,0,0|0,0,0]=1 72 B6R0.4 CCCCC(C)Br L03364 [1,0,0,0,0,0|2,0,1]=4 73 B6R0.4 CCCCC(C)O L05993 [1,0,0,0,0,0|1,0,1]=3 74 B6R0.4 CCCCC(C)[Zn+] H58543 [1,0,0,0,0,0|2,0,1]=4 75 B6R0.4 CCCC[C@@H](C)N L19304 [1,0,0,0,0,0|2,0,1]=4 76 B6R0.4 CCCC[C@H](C)N L19305 [1,0,0,0,0,0|2,0,1]=4 77 B6R0.4 CCCC[C@H](C)O L10401 [1,0,0,0,0,0|1,0,1]=3 78 B6R0.4 CCCC[Sn](=O)O A18290 [1,0,0,0,0,0|1,0,0]=2 79 B6R0.4 CCCNC(=O)N A10160 [1,0,0,0,0,0|2,0,0]=3 80 B6R0.4 CCCNC(=S)N L10149 [1,0,0,0,0,0|2,1,0]=4 81 B6R0.4 CCCOC(=O)C L15355 [1,0,0,0,0,0|2,0,0]=3 82 B6R0.4 CCCSC(=O)C B21875 [1,0,0,0,0,0|2,0,0]=3 83 B6R0.4 CCOCC(=O)Cl H34443 [1,0,0,0,0,0|2,0,0]=3 84 B6R0.4 CCOCC(=O)O B24194 [1,0,0,0,0,0|1,0,0]=2 85 B6R0.4 CCOCC(C)O 43306 [1,0,0,0,0,0|2,0,1]=4 86 B6R0.4 CCSCC(=O)C L04142 [1,0,0,0,0,0|2,0,0]=3 87 B6R0.4 CCSCC(=O)O L04743 [1,0,0,0,0,0|1,0,0]=2 88 B6R0.4 CC\C=C\C(=O)O A12689 [1,0,0,0,0,0|0,0,2]=3 89 B6R0.4 CSCCC(=O)O L12861 [1,0,0,0,0,0|1,0,0]=2 90 B8R0.2 CCC(C)C(C)C(C)O B20243 [0,1,0,0,0,0|1,0,1]=3 91 B8R0.2 CC[C@@H](C)[C@H](C(=O)O)N H27488 [0,1,0,0,0,0|0,0,0]=1 92 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)N A13699 [0,1,0,0,0,0|0,0,0]=1 93 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)N A17521 [0,1,0,0,0,0|0,0,0]=1 94 B8R0.2 CC[C@H](C)[C@H](C(=O)O)N H27189 [0,1,0,0,0,0|0,0,0]=1 95 B8R0.5 C#CC[C@@H](CC(=O)O)N H52010 [0,1,0,0,0,0|1,0,1]=3 96 B8R0.5 C#CC[C@H](CC(=O)O)N H52103 [0,1,0,0,0,0|1,0,1]=3 97 B8R0.5 CC(COC)OC(=O)C L15459 [0,1,0,0,0,0|2,0,0]=3 98 B8R0.5 CCOC(=O)CC(=O)C A12544 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.5 CCOC(=O)CC(=O)O 44692 [0,1,0,0,0,0|1,0,1]=3 100 B8R0.5 CCOC(=O)CC(=O)O A12627 [0,1,0,0,0,0|1,0,1]=3 101 B8R0.5 CCOC(=O)CC(=O)[O-] A10720 [0,1,0,0,0,0|1,0,2]=4 102 B8R0.16 CC(=O)CC(OC)OC A12058 [0,1,0,0,0,0|2,0,0]=3 103 B8R0.19 CCC(=O)CC(=O)CC A18165 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.19 CCC(=O)CC(=O)OC B24848 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.19 COC(=O)CC(=O)CCl H64709 [0,1,0,0,0,0|2,0,1]=4 106 B8R0.19 COC(=O)CC(=O)OC A11007 [0,1,0,0,0,0|2,0,1]=4 107 B8R0.19 C\C(=C\C(=O)OC)\NC B20199 [0,1,0,0,0,0|1,0,2]=4 108 B8R0.23 C(C(C(=O)O)Br)C(=O)O B22829 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.23 C(C(C(=O)O)N)C(=O)O A13646 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.23 C(C(C(=O)O)O)C(=O)O A17874 [0,1,0,0,0,0|2,0,1]=4 111 B8R0.23 C(C(C(=O)O)S)C(=O)O B23301 [0,1,0,0,0,0|2,0,1]=4 112 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O 43317 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O A13520 [0,1,0,0,0,0|2,0,1]=4 114 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O A13702 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)O B22321 [0,1,0,0,0,0|2,0,1]=4 116 B8R0.23 C([C@H](C(=O)O)N)C(=O)O B21184 [0,1,0,0,0,0|2,0,1]=4 117 B8R0.23 C([C@H](C(=O)O)O)C(=O)O A11688 [0,1,0,0,0,0|2,0,1]=4 118 B8R0.23 CC(C(=O)C)OC(=O)C L06927 [0,1,0,0,0,0|2,0,1]=4 119 B8R0.23 CC(CC(=O)O)C(=O)O H60967 [0,1,0,0,0,0|1,0,1]=3 120 B8R0.23 CN(CC(=O)O)C(=N)N A17477 [0,1,0,0,0,0|2,0,1]=4 121 B8R0.23 CN(CC(=O)O)C(=N)N B25009 [0,1,0,0,0,0|2,0,1]=4 122 B8R0.34 CC(=O)CC(C)(C)OC B21076 [0,1,0,0,0,0|2,0,0]=3 123 B8R0.34 CC(=O)CC(C)(C)SC B22058 [0,1,0,0,0,0|2,0,0]=3 124 B8R0.34 CC(CC(C)(C)OC)O B25078 [0,1,0,0,0,0|2,0,1]=4 125 B8R0.34 CCC(C)(CC(C)C)O B20141 [0,1,0,0,0,0|2,0,1]=4 126 B8R1.1 C1CC(=O)N[C@@H]1CO L18359 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.1 C1CC(=O)N[C@H]1CO L18358 [0,0,0,1,0,0|3,0,0]=4 128 B8R1.1 C=CC1COC(=O)O1 H60822 [0,0,0,1,0,0|1,0,2]=4 129 B8R1.1 CCC1CCC(=O)C1 B20432 [0,0,0,1,0,0|1,0,0]=2 130 B8R1.1 CCC1CCC(=O)O1 A19642 [0,0,0,1,0,0|2,0,0]=3 131 B8R1.4 C1CC(=O)CC(=O)C1 A11109 [0,0,0,1,0,0|2,0,1]=4 132 B8R1.4 C1CC(CC(C1)O)O L04110 [0,0,0,1,0,0|2,0,1]=4 133 B8R1.4 CC1=CC(=O)CCC1 A15704 [0,0,0,1,0,0|1,0,2]=4 134 B8R1.4 CC1CCCC(=O)O1 A19274 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.4 CN1CCCC(C1)O L10829 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.4 CN1CCNC(=O)C1 H57633 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.4 C[C@H]1CCC[C@H](C1)O B20288 [0,0,0,1,0,0|1,0,1]=3 138 B6R0.3 C(C(=O)C(=O)O)Br L00720 [0,0,0,0,1,0|2,0,1]=4 139 B6R0.3 C(C(C(=O)Cl)Br)Br A17712 [0,0,0,0,1,0|3,0,0]=4 140 B6R0.3 C(C(C(=O)N)Br)Br L10978 [0,0,0,0,1,0|3,0,0]=4 141 B6R0.3 C(C(C(=O)O)Br)F H31718 [0,0,0,0,1,0|2,0,0]=3 142 B6R0.3 C(C(C(=O)O)N)N L09485 [0,0,0,0,1,0|2,0,0]=3 143 B6R0.3 C(C(C(=O)O)N)O A15184 [0,0,0,0,1,0|2,0,0]=3 144 B6R0.3 C(C(C(=O)O)N)S H25779 [0,0,0,0,1,0|2,0,0]=3 145 B6R0.3 C(C(C(=O)O)N)S H56126 [0,0,0,0,1,0|2,0,0]=3 146 B6R0.3 C(C(C(=O)O)O)N H53412 [0,0,0,0,1,0|2,0,0]=3 147 B6R0.3 C(C(C(=O)[O-])O)O L08214 [0,0,0,0,1,0|2,0,1]=4 148 B6R0.3 C([C@@H](C(=O)N)N)O H65169 [0,0,0,0,1,0|3,0,0]=4 149 B6R0.3 C([C@@H](C(=O)O)N)N H62128 [0,0,0,0,1,0|2,0,0]=3 150 B6R0.3 C([C@@H](C(=O)O)N)O A11179 [0,0,0,0,1,0|2,0,0]=3 151 B6R0.3 C([C@@H](C(=O)O)N)S A10389 [0,0,0,0,1,0|2,0,0]=3 152 B6R0.3 C([C@@H](C(=O)O)N)S A10435 [0,0,0,0,1,0|2,0,0]=3 153 B6R0.3 C([C@@H](C(=O)O)N)S L06328 [0,0,0,0,1,0|2,0,0]=3 154 B6R0.3 C([C@@H](C(=O)O)O)N H60945 [0,0,0,0,1,0|2,0,0]=3 155 B6R0.3 C([C@H](C(=O)O)N)O A11353 [0,0,0,0,1,0|2,0,0]=3 156 B6R0.3 C([C@H](C(=O)O)N)S H27107 [0,0,0,0,1,0|2,0,0]=3 157 B6R0.3 C([C@H](C(=O)O)N)S H62627 [0,0,0,0,1,0|2,0,0]=3 158 B6R0.3 CC(=O)N(C)OC H65226 [0,0,0,0,1,0|3,0,0]=4 159 B6R0.3 CC(C(=O)O)NC H65287 [0,0,0,0,1,0|1,0,0]=2 160 B6R0.3 CC(CO)C(=O)C H28483 [0,0,0,0,1,0|2,0,0]=3 161 B6R0.3 CC(CO)[N+](=O)[O-] 43843 [0,0,0,0,1,0|2,0,1]=4 162 B6R0.3 CCC(=O)C(=O)C A13116 [0,0,0,0,1,0|2,0,1]=4 163 B6R0.3 CCC(C(=O)C)S B21797 [0,0,0,0,1,0|2,0,0]=3 164 B6R0.3 CCC(C(=O)Cl)Cl L11207 [0,0,0,0,1,0|2,0,0]=3 165 B6R0.3 CCC(C(=O)N)Cl B21783 [0,0,0,0,1,0|2,0,0]=3 166 B6R0.3 CCC(C(=O)O)Br B21743 [0,0,0,0,1,0|1,0,0]=2 167 B6R0.3 CCC(C(=O)O)Cl L20083 [0,0,0,0,1,0|1,0,0]=2 168 B6R0.3 CCC(C(=O)O)N L06035 [0,0,0,0,1,0|1,0,0]=2 169 B6R0.3 CCC(C(=O)[O-])O A18636 [0,0,0,0,1,0|1,0,1]=3 170 B6R0.3 CCC(C)C(=O)C A19999 [0,0,0,0,1,0|1,0,0]=2 171 B6R0.3 CCC(C)C(=O)Cl B22599 [0,0,0,0,1,0|1,0,0]=2 172 B6R0.3 CCC(C)C(=O)O A11546 [0,0,0,0,1,0|0,0,0]=1 173 B6R0.3 CCC(C)C(C)C 43707 [0,0,0,0,1,0|2,0,1]=4 174 B6R0.3 CC[C@@H](C(=O)N)N H55576 [0,0,0,0,1,0|2,0,0]=3 175 B6R0.3 CC[C@@H](C(=O)O)N L13984 [0,0,0,0,1,0|1,0,0]=2 176 B6R0.3 CC[C@H](C(=O)O)N L14096 [0,0,0,0,1,0|1,0,0]=2 177 B6R0.3 C[C@@H](C(=O)O)NC H60103 [0,0,0,0,1,0|1,0,0]=2 178 B6R0.3 C[C@H](C(=O)O)NC H65840 [0,0,0,0,1,0|1,0,0]=2 179 B6R0.3 C\C=C(/C)\C(=O)C L13548 [0,0,0,0,1,0|1,0,2]=4 180 B6R0.3 C\C=C(/C)\C(=O)O A13905 [0,0,0,0,1,0|0,0,2]=3 181 B8R0.9 C(C(=O)NCC(=O)O)N A10523 [0,0,0,0,0,1|2,0,1]=4 182 B8R0.9 C(C(=O)O)NC(=O)CCl L07651 [0,0,0,0,0,1|2,0,1]=4 183 B8R0.9 C(CC(=O)O)C(=O)CN A16942 [0,0,0,0,0,1|2,0,1]=4 184 B8R0.9 CC(=O)OCC(CO)O A14025 [0,0,0,0,0,1|3,0,0]=4 185 B8R0.9 CC(CO)OCC(C)O A18716 [0,0,0,0,0,1|2,0,1]=4 186 B8R0.9 COC(=O)CCC(=O)O H59722 [0,0,0,0,0,1|2,0,1]=4 187 B5R0.1 B(CCC)(O)O L19965 [2,0,0,0,0,0|1,0,1]=4 188 B5R0.1 C(C#N)C(=O)O A11045 [2,0,0,0,0,0|1,0,1]=4 189 B5R0.1 C(CBr)C(=O)Cl A10846 [2,0,0,0,0,0|2,0,0]=4 190 B5R0.1 C(CBr)C(=O)O A11573 [2,0,0,0,0,0|1,0,0]=3 191 B5R0.1 C(CCl)C(=O)Cl B25698 [2,0,0,0,0,0|2,0,0]=4 192 B5R0.1 C(CCl)C(=O)O B21744 [2,0,0,0,0,0|1,0,0]=3 193 B5R0.1 C(CI)C(=O)O L02655 [2,0,0,0,0,0|1,0,0]=3 194 B5R0.1 C(CN)C(=O)N H65365 [2,0,0,0,0,0|2,0,0]=4 195 B5R0.1 C(CN)C(=O)O A16665 [2,0,0,0,0,0|1,0,0]=3 196 B5R0.1 C(CS)C(=O)O A13261 [2,0,0,0,0,0|1,0,0]=3 197 B5R0.1 C=CCC(=O)O L07557 [2,0,0,0,0,0|0,0,2]=4 198 B5R0.1 CC#CC(=O)O A15542 [2,0,0,0,0,0|0,0,2]=4 199 B5R0.1 CC(=CC=O)C B22226 [2,0,0,0,0,0|0,0,2]=4 200 B5R0.1 CC(=O)CCO L11456 [2,0,0,0,0,0|2,0,0]=4 201 B5R0.1 CC(=O)CSC B24149 [2,0,0,0,0,0|2,0,0]=4 202 B5R0.1 CC(C)CC#C L05537 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.1 CC(C)CC=C 33029 [2,0,0,0,0,0|1,0,0]=3 204 B5R0.1 CC(C)CC=C L03372 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.1 CC(C)CC=O A19640 [2,0,0,0,0,0|0,0,0]=2 206 B5R0.1 CC(C)CCBr A14492 [2,0,0,0,0,0|1,0,1]=4 207 B5R0.1 CC(C)CCCl L11371 [2,0,0,0,0,0|1,0,1]=4 208 B5R0.1 CC(C)CCI L05194 [2,0,0,0,0,0|1,0,1]=4 209 B5R0.1 CC(C)CCN L02260 [2,0,0,0,0,0|1,0,1]=4 210 B5R0.1 CC(C)CCO 36716 [2,0,0,0,0,0|0,0,1]=3 211 B5R0.1 CC(C)CCO L13660 [2,0,0,0,0,0|0,0,1]=3 212 B5R0.1 CC(C)CCS L09661 [2,0,0,0,0,0|0,1,1]=4 213 B5R0.1 CC(C)CC[Zn+] H58436 [2,0,0,0,0,0|1,0,1]=4 214 B5R0.1 CC(C)CNC 42947 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.1 CC(C)CNN H64287 [2,0,0,0,0,0|2,0,0]=4 216 B5R0.1 CC(C)N=C=O L16105 [2,0,0,0,0,0|1,0,1]=4 217 B5R0.1 CC(C)OC=O A17222 [2,0,0,0,0,0|1,0,0]=3 218 B5R0.1 CC(CC=C)O B20208 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.1 CC(CCO)O A11684 [2,0,0,0,0,0|1,0,1]=4 220 B5R0.1 CCCC(=C)C H53373 [2,0,0,0,0,0|2,0,0]=4 221 B5R0.1 CCCC(=O)C L13262 [2,0,0,0,0,0|1,0,0]=3 222 B5R0.1 CCCC(=O)Cl A17575 [2,0,0,0,0,0|1,0,0]=3 223 B5R0.1 CCCC(=O)N A12494 [2,0,0,0,0,0|1,0,0]=3 224 B5R0.1 CCCC(=O)O L13189 [2,0,0,0,0,0|0,0,0]=2 225 B5R0.1 CCCC(=O)[O-] A11079 [2,0,0,0,0,0|0,0,1]=3 226 B5R0.1 CCCC(C)C L03001 [2,0,0,0,0,0|1,0,1]=4 227 B5R0.1 CCCC(C)O B21217 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 CCC[C@H](C)O L09314 [2,0,0,0,0,0|1,0,1]=4 229 B5R0.1 CCC[N+](=O)[O-] A11975 [2,0,0,0,0,0|1,0,1]=4 230 B5R0.1 CCNC(=O)C L10300 [2,0,0,0,0,0|2,0,0]=4 231 B5R0.1 CCNC(=O)N B24040 [2,0,0,0,0,0|2,0,0]=4 232 B5R0.1 CCOC(=O)C 22912 [2,0,0,0,0,0|2,0,0]=4 233 B5R0.1 CCOC(=O)C 31344 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.1 CCOC(=O)C 39177 [2,0,0,0,0,0|2,0,0]=4 235 B5R0.1 CCOC(=O)C 40977 [2,0,0,0,0,0|2,0,0]=4 236 B5R0.1 CCOC(=O)C L10925 [2,0,0,0,0,0|2,0,0]=4 237 B5R0.1 CCOC(=O)Cl L06311 [2,0,0,0,0,0|2,0,0]=4 238 B5R0.1 CCOC(=O)N 44804 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.1 CCSC(=O)C A10680 [2,0,0,0,0,0|2,0,0]=4 240 B5R0.1 CN(C)CCO B23616 [2,0,0,0,0,0|1,0,1]=4 241 B5R0.1 CNCC(=O)N H65993 [2,0,0,0,0,0|2,0,0]=4 242 B5R0.1 CNCC(=O)O A14594 [2,0,0,0,0,0|1,0,0]=3 243 B5R0.1 CNCC(=O)O B25536 [2,0,0,0,0,0|1,0,0]=3 244 B5R0.1 COCC(=O)Cl L03210 [2,0,0,0,0,0|2,0,0]=4 245 B5R0.1 COCC(=O)O B22917 [2,0,0,0,0,0|1,0,0]=3 246 B5R0.1 CSCC(=O)O B22531 [2,0,0,0,0,0|1,0,0]=3 247 B5R0.1 C[C@@H](CC=C)O B25728 [2,0,0,0,0,0|2,0,0]=4 248 B5R0.1 C[C@H](CC=C)O B25659 [2,0,0,0,0,0|2,0,0]=4 249 B5R0.1 C[C@H](CCO)O B25124 [2,0,0,0,0,0|1,0,1]=4 250 B5R0.1 C\C=C\C(=O)O A15765 [2,0,0,0,0,0|0,0,2]=4 251 B5R0.2 C(CCBr)CO 16805 [2,0,0,0,0,0|1,0,1]=4 252 B5R0.2 C(CCCl)CO L04042 [2,0,0,0,0,0|1,0,1]=4 253 B5R0.2 C(CCO)CN A12680 [2,0,0,0,0,0|1,0,1]=4 254 B5R0.2 C(CCO)CO L03491 [2,0,0,0,0,0|1,0,1]=4 255 B5R0.2 C(CO)NC=O H52345 [2,0,0,0,0,0|2,0,0]=4 256 B5R0.2 C=CCCC=O L13351 [2,0,0,0,0,0|0,0,2]=4 257 B5R0.2 C=CCCCBr A11219 [2,0,0,0,0,0|2,0,0]=4 258 B5R0.2 C=CCCCO A11178 [2,0,0,0,0,0|2,0,0]=4 259 B5R0.2 C=CCCC[Zn+] H58177 [2,0,0,0,0,0|2,0,0]=4 260 B5R0.2 CCCCC#C A13156 [2,0,0,0,0,0|1,0,1]=4 261 B5R0.2 CCCCC#N A10306 [2,0,0,0,0,0|1,0,1]=4 262 B5R0.2 CCCCC=C B20271 [2,0,0,0,0,0|1,0,0]=3 263 B5R0.2 CCCCC=O B21389 [2,0,0,0,0,0|0,0,0]=2 264 B5R0.2 CCCCCBr A10821 [2,0,0,0,0,0|1,0,1]=4 265 B5R0.2 CCCCCC 19353 [2,0,0,0,0,0|1,0,1]=4 266 B5R0.2 CCCCCC 32454 [2,0,0,0,0,0|1,0,1]=4 267 B5R0.2 CCCCCC 39199 [2,0,0,0,0,0|1,0,1]=4 268 B5R0.2 CCCCCC 41727 [2,0,0,0,0,0|1,0,1]=4 269 B5R0.2 CCCCCC 42100 [2,0,0,0,0,0|1,0,1]=4 270 B5R0.2 CCCCCC 43263 [2,0,0,0,0,0|1,0,1]=4 271 B5R0.2 CCCCCC 47104 [2,0,0,0,0,0|1,0,1]=4 272 B5R0.2 CCCCCC L09938 [2,0,0,0,0,0|1,0,1]=4 273 B5R0.2 CCCCCC L13233 [2,0,0,0,0,0|1,0,1]=4 274 B5R0.2 CCCCCCl B24733 [2,0,0,0,0,0|1,0,1]=4 275 B5R0.2 CCCCCI B20781 [2,0,0,0,0,0|1,0,1]=4 276 B5R0.2 CCCCCN A11674 [2,0,0,0,0,0|1,0,1]=4 277 B5R0.2 CCCCCO 30898 [2,0,0,0,0,0|0,0,1]=3 278 B5R0.2 CCCCCO A13093 [2,0,0,0,0,0|0,0,1]=3 279 B5R0.2 CCCCCO H33391 [2,0,0,0,0,0|0,0,1]=3 280 B5R0.2 CCCCCS L04330 [2,0,0,0,0,0|0,1,1]=4 281 B5R0.2 CCCCC[Mg+] 41278 [2,0,0,0,0,0|1,0,1]=4 282 B5R0.2 CCCCC[Mg+] H51175 [2,0,0,0,0,0|1,0,1]=4 283 B5R0.2 CCCCC[O-] 36569 [2,0,0,0,0,0|0,0,2]=4 284 B5R0.2 CCCCC[Zn+] H58633 [2,0,0,0,0,0|1,0,1]=4 285 B5R0.2 CCCCNC B23032 [2,0,0,0,0,0|2,0,0]=4 286 B5R0.2 CCCCSC L12039 [2,0,0,0,0,0|2,0,0]=4 287 B5R0.2 CCCOC=O A18090 [2,0,0,0,0,0|1,0,0]=3 288 B5R0.2 CCC\C=C/C H53506 [2,0,0,0,0,0|1,0,1]=4 289 B5R0.2 CCC\C=C\C B22289 [2,0,0,0,0,0|1,0,1]=4 290 B5R0.2 CCC\C=C\C H53472 [2,0,0,0,0,0|1,0,1]=4 291 B5R0.2 CCC\C=N\O A11420 [2,0,0,0,0,0|1,0,1]=4 292 B5R0.2 CCNCCO A15744 [2,0,0,0,0,0|1,0,1]=4 293 B5R0.2 CCOCC=C B22276 [2,0,0,0,0,0|2,0,0]=4 294 B5R0.2 CCOCCO A16100 [2,0,0,0,0,0|1,0,1]=4 295 B5R0.2 CCSCC=C L12847 [2,0,0,0,0,0|2,0,0]=4 296 B5R0.2 CCSCCO L05040 [2,0,0,0,0,0|1,0,1]=4 297 B5R0.2 CC\C=C\C=O L06108 [2,0,0,0,0,0|0,0,2]=4 298 B5R0.2 CNCCCO H58818 [2,0,0,0,0,0|1,0,1]=4 299 B5R0.2 CSCCC=O A14774 [2,0,0,0,0,0|1,0,0]=3 300 B5R0.2 CSCCCO A10403 [2,0,0,0,0,0|1,0,1]=4 301 B5R0.3 C(C(CCl)Cl)O A18444 [2,0,0,0,0,0|2,0,0]=4 302 B5R0.3 C(C(CCl)O)O A16143 [2,0,0,0,0,0|2,0,0]=4 303 B5R0.3 C(C(CO)N)O B25419 [2,0,0,0,0,0|2,0,0]=4 304 B5R0.3 C(C(CO)N)O L08426 [2,0,0,0,0,0|2,0,0]=4 305 B5R0.3 C(C(CO)O)N B22672 [2,0,0,0,0,0|2,0,0]=4 306 B5R0.3 C(C(CO)O)O 32450 [2,0,0,0,0,0|2,0,0]=4 307 B5R0.3 C(C(CO)O)O 36646 [2,0,0,0,0,0|2,0,0]=4 308 B5R0.3 C(C(CO)O)O 38988 [2,0,0,0,0,0|2,0,0]=4 309 B5R0.3 C(C(CO)O)O A16205 [2,0,0,0,0,0|2,0,0]=4 310 B5R0.3 C(C(CO)O)O J61059 [2,0,0,0,0,0|2,0,0]=4 311 B5R0.3 C(C(CO)O)O J62399 [2,0,0,0,0,0|2,0,0]=4 312 B5R0.3 C(C(CO)O)O J64719 [2,0,0,0,0,0|2,0,0]=4 313 B5R0.3 C(C(CS)O)O A18948 [2,0,0,0,0,0|2,0,0]=4 314 B5R0.3 C(C(CS)S)O L03953 [2,0,0,0,0,0|2,0,0]=4 315 B5R0.3 C([C@@H](CCl)O)O L18556 [2,0,0,0,0,0|2,0,0]=4 316 B5R0.3 C([C@@H](CO)O)N H26743 [2,0,0,0,0,0|2,0,0]=4 317 B5R0.3 C([C@H](CCl)O)O L18555 [2,0,0,0,0,0|2,0,0]=4 318 B5R0.3 CCC(=C)C=O B21839 [2,0,0,0,0,0|0,0,2]=4 319 B5R0.3 CCC(C)C=C L11525 [2,0,0,0,0,0|0,0,1]=3 320 B5R0.3 CCC(C)C=O A19650 [2,0,0,0,0,0|0,0,0]=2 321 B5R0.3 CCC(C)CBr H27078 [2,0,0,0,0,0|1,0,0]=3 322 B5R0.3 CCC(C)CC L03133 [2,0,0,0,0,0|0,0,1]=3 323 B5R0.3 CCC(C)CO B21825 [2,0,0,0,0,0|0,0,0]=2 324 B5R0.3 CCC(C)CS B21949 [2,0,0,0,0,0|0,1,0]=3 325 B5R0.3 CCC(C)NC H27547 [2,0,0,0,0,0|1,0,1]=4 326 B5R0.3 CCC(C)OC H53427 [2,0,0,0,0,0|1,0,1]=4 327 B5R0.3 CCC(C)SC B21942 [2,0,0,0,0,0|1,0,1]=4 328 B5R0.3 CCC(C=C)O B20155 [2,0,0,0,0,0|1,0,1]=4 329 B5R0.3 CCC(CBr)Br B20356 [2,0,0,0,0,0|2,0,0]=4 330 B5R0.3 CCC(CC)Br L13576 [2,0,0,0,0,0|1,0,1]=4 331 B5R0.3 CCC(CC)N L02250 [2,0,0,0,0,0|1,0,1]=4 332 B5R0.3 CCC(CC)O L06065 [2,0,0,0,0,0|1,0,1]=4 333 B5R0.3 CCC(CC)[Zn+] H58214 [2,0,0,0,0,0|1,0,1]=4 334 B5R0.3 CCC(CCl)Cl B21307 [2,0,0,0,0,0|2,0,0]=4 335 B5R0.3 CCC(CO)N B24398 [2,0,0,0,0,0|1,0,0]=3 336 B5R0.3 CC[C@@H](CO)N L11449 [2,0,0,0,0,0|1,0,0]=3 337 B5R0.3 CC[C@H](C)CN L14063 [2,0,0,0,0,0|1,0,0]=3 338 B5R0.3 CC[C@H](CO)N B25212 [2,0,0,0,0,0|1,0,0]=3 339 B5R0.3 CC\C(=N\O)\C L08196 [2,0,0,0,0,0|1,0,1]=4 340 B5R0.3 C\C=C(/C)\C=O L08113 [2,0,0,0,0,0|0,0,2]=4 341 B7R0.3 CCC(CCC=C)O B20128 [1,1,0,0,0,0|2,0,0]=4 342 B7R0.3 CCCCC(C)CC L12006 [1,1,0,0,0,0|1,0,1]=4 343 B7R0.5 CC(C)C(CC=C)O B20220 [1,1,0,0,0,0|2,0,0]=4 344 B7R0.5 C[C@H](C(C)C)N=C=O L20241 [1,1,0,0,0,0|1,0,1]=4 345 B7R0.7 CC(CCBr)CCBr B20521 [1,1,0,0,0,0|1,0,1]=4 346 B7R0.7 CC(CCO)CCO B20546 [1,1,0,0,0,0|0,0,1]=3 347 B7R0.7 CCCC(CC=C)O B20591 [1,1,0,0,0,0|2,0,0]=4 348 B7R0.7 CCCC(CCO)S B21965 [1,1,0,0,0,0|1,0,1]=4 349 B7R0.7 CN(CCO)CCO L15712 [1,1,0,0,0,0|1,0,1]=4 350 B7R0.10 C([C@H]([C@H](C=O)O)O)O B21093 [1,1,0,0,0,0|2,0,0]=4 351 B7R0.10 CCC(C)C(C)CC H53498 [1,1,0,0,0,0|1,0,1]=4 352 B7R0.10 CC[C@H](C)[C@@H](CO)N H60556 [1,1,0,0,0,0|0,0,1]=3 353 B7R0.11 CC(C)(CCO)OC L15953 [1,1,0,0,0,0|1,0,1]=4 354 B7R0.11 CCC(C)(CC=C)O B20447 [1,1,0,0,0,0|1,0,0]=3 355 B7R0.11 CCCC(C)(CC)Cl B20277 [1,1,0,0,0,0|1,0,1]=4 356 B7R0.11 CCCC(C)(CC)O L04625 [1,1,0,0,0,0|1,0,1]=4 357 B7R0.12 CCC(CC)OC=O B20566 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.12 CCN(CC)CCO A16274 [1,1,0,0,0,0|1,0,1]=4 359 B7R0.12 CCN(CC)CCO A16569 [1,1,0,0,0,0|1,0,1]=4 360 B7R0.9 C(C(=O)O)C(F)(F)F B20428 [1,1,0,0,0,0|2,0,0]=4 361 B7R0.9 CC(=C)CC(C)(C)C B20187 [1,1,0,0,0,0|2,0,0]=4 362 B7R0.9 CC(=C)CC(C)(C)O B20605 [1,1,0,0,0,0|2,0,0]=4 363 B7R0.9 CC(=O)CC(C)(C)O A16248 [1,1,0,0,0,0|1,0,0]=3 364 B7R0.9 CC(=O)CC(C)(C)S H31693 [1,1,0,0,0,0|1,0,0]=3 365 B7R0.9 CC(=O)NC(C)(C)C L08505 [1,1,0,0,0,0|2,0,0]=4 366 B7R0.9 CC(=O)OC(C)(C)C L08855 [1,1,0,0,0,0|2,0,0]=4 367 B7R0.9 CC(C)(C)CC(=O)Cl A10162 [1,1,0,0,0,0|1,0,0]=3 368 B7R0.9 CC(C)(C)CC(=O)O B21660 [1,1,0,0,0,0|0,0,0]=2 369 B7R0.9 CC(C)(C)OC(=O)N L00259 [1,1,0,0,0,0|2,0,0]=4 370 B7R0.9 CC(C)(CC(=O)O)O 42722 [1,1,0,0,0,0|0,0,0]=2 371 B7R0.9 CC(C)(CC(=O)[O-])O 42721 [1,1,0,0,0,0|0,0,1]=3 372 B7R0.9 CC(C)CC(C)(C)O L08795 [1,1,0,0,0,0|1,0,1]=4 373 B7R0.9 CC(C)CS(=O)(=O)Cl H64378 [1,1,0,0,0,0|1,0,1]=4 374 B7R0.9 CC(CC(C)(C)O)O L03187 [1,1,0,0,0,0|1,0,1]=4 375 B7R0.9 CC(CC(C)(C)S)O H32107 [1,1,0,0,0,0|1,0,1]=4 376 B7R0.9 CS(=O)(=O)CC(=O)O L07598 [1,1,0,0,0,0|2,0,0]=4 377 B7R0.9 C[C@H](CC(C)(C)O)O L14523 [1,1,0,0,0,0|1,0,1]=4 378 B7R0.9 C[N+](C)(C)CC(=O)[O-] A16122 [1,1,0,0,0,0|1,0,1]=4 379 B7R0.9 C[N+](C)(C)CC(=O)[O-] B24397 [1,1,0,0,0,0|1,0,1]=4 380 B7R0.9 C[Si](C)(C)CC(=O)O L03903 [1,1,0,0,0,0|0,1,0]=3 381 B7R0.16 CC(C(C(=O)O)Br)Br L04841 [1,1,0,0,0,0|1,0,0]=3 382 B7R0.16 CC(C)C(C(=O)O)Br A10756 [1,1,0,0,0,0|0,0,0]=2 383 B7R0.16 CC(C)C(C(=O)O)N A16756 [1,1,0,0,0,0|0,0,0]=2 384 B7R0.16 CC(C)C(C(=O)O)O H60872 [1,1,0,0,0,0|0,0,0]=2 385 B7R0.16 CC(C)[C@@H](C(=O)N)N H63775 [1,1,0,0,0,0|1,0,0]=3 386 B7R0.16 CC(C)[C@@H](C(=O)O)N A12720 [1,1,0,0,0,0|0,0,0]=2 387 B7R0.16 CC(C)[C@H](C(=O)O)N A18894 [1,1,0,0,0,0|0,0,0]=2 388 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O H27301 [1,1,0,0,0,0|1,0,0]=3 389 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O B21177 [1,1,0,0,0,0|1,0,0]=3 390 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O A10606 [1,1,0,0,0,0|1,0,0]=3 391 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O A16851 [1,1,0,0,0,0|1,0,0]=3 392 B7R0.16 C[C@H]([C@H](C(=O)O)N)O H27050 [1,1,0,0,0,0|1,0,0]=3 393 B7R0.4 C#CCCCC(=O)O B25132 [1,1,0,0,0,0|0,0,1]=3 394 B7R0.4 C(CC#N)CC(=O)O H66674 [1,1,0,0,0,0|0,0,1]=3 395 B7R0.4 C(CCBr)CC(=O)Cl A18046 [1,1,0,0,0,0|1,0,0]=3 396 B7R0.4 C(CCBr)CC(=O)O A11765 [1,1,0,0,0,0|0,0,0]=2 397 B7R0.4 C(CCCl)CC(=O)Cl H56237 [1,1,0,0,0,0|1,0,0]=3 398 B7R0.4 C(CCN)CC(=O)O A15043 [1,1,0,0,0,0|0,0,0]=2 399 B7R0.4 C(CCN)CC(=O)O B24788 [1,1,0,0,0,0|0,0,0]=2 400 B7R0.4 C(COCC(=O)O)N H52289 [1,1,0,0,0,0|1,0,0]=3 401 B7R0.4 C=CCCCC(=O)O L12863 [1,1,0,0,0,0|0,0,1]=3 402 B7R0.4 CC(=O)CCCCCl H53462 [1,1,0,0,0,0|1,0,0]=3 403 B7R0.4 CC(=O)OCCCCl B25013 [1,1,0,0,0,0|2,0,0]=4 404 B7R0.4 CCCC#CC(=O)O L02526 [1,1,0,0,0,0|0,0,1]=3 405 B7R0.4 CCCCCC(=O)C A10200 [1,1,0,0,0,0|1,0,0]=3 406 B7R0.4 CCCCCC(=O)Cl B23027 [1,1,0,0,0,0|1,0,0]=3 407 B7R0.4 CCCCCC(=O)N H25929 [1,1,0,0,0,0|1,0,0]=3 408 B7R0.4 CCCCCC(=O)O A13789 [1,1,0,0,0,0|0,0,0]=2 409 B7R0.4 CCCCCC(C)O A18391 [1,1,0,0,0,0|1,0,1]=4 410 B7R0.4 CCCCC[C@H](C)O 33795 [1,1,0,0,0,0|1,0,1]=4 411 B7R0.4 CCCCNC(=O)N L02854 [1,1,0,0,0,0|1,0,0]=3 412 B7R0.4 CCCCNC(=S)N L09654 [1,1,0,0,0,0|1,1,0]=4 413 B7R0.4 CCCCOC(=O)C 19395 [1,1,0,0,0,0|1,0,0]=3 414 B7R0.4 CCCCOC(=O)C 39197 [1,1,0,0,0,0|1,0,0]=3 415 B7R0.4 CCCCOC(=O)C A19412 [1,1,0,0,0,0|1,0,0]=3 416 B7R0.4 CCCCOC(=O)Cl B22215 [1,1,0,0,0,0|1,0,0]=3 417 B7R0.4 CCC\C=C\C(=O)C A19086 [1,1,0,0,0,0|1,0,1]=4 418 B7R0.4 CCC\C=C\C(=O)O A13571 [1,1,0,0,0,0|0,0,1]=3 419 B7R0.4 CC\C=C\CC(=O)O A13428 [1,1,0,0,0,0|0,0,1]=3 420 B7R0.4 COCCOC(=O)Cl H25937 [1,1,0,0,0,0|2,0,0]=4 421 B7R0.4 C\C=C\CCC(=O)O L02724 [1,1,0,0,0,0|0,0,1]=3 422 B7R0.6 C(CC(=O)O)C(=O)N L06539 [1,1,0,0,0,0|1,0,1]=4 423 B7R0.6 C(CC(=O)O)C(=O)O 33272 [1,1,0,0,0,0|1,0,1]=4 424 B7R0.6 C(CC(=O)O)C(=O)O A12084 [1,1,0,0,0,0|1,0,1]=4 425 B7R0.6 CC(=O)CCC(=O)C B25686 [1,1,0,0,0,0|1,0,1]=4 426 B7R0.6 CC(=O)CCC(=O)O A10813 [1,1,0,0,0,0|0,0,1]=3 427 B7R0.6 CC(=O)NCC(=O)O B21887 [1,1,0,0,0,0|1,0,1]=4 428 B7R0.6 CC(C)CCC(=O)C L17584 [1,1,0,0,0,0|1,0,0]=3 429 B7R0.6 CC(C)CCC(=O)O A15405 [1,1,0,0,0,0|0,0,0]=2 430 B7R0.6 CC(C)COC(=O)C A14892 [1,1,0,0,0,0|2,0,0]=4 431 B7R0.6 CC(C)COC(=O)Cl A14692 [1,1,0,0,0,0|2,0,0]=4 432 B7R0.6 CC(C)\C=C\C(=O)O B22639 [1,1,0,0,0,0|0,0,2]=4 433 B7R0.6 CC(CCC(C)O)O B25470 [1,1,0,0,0,0|1,0,1]=4 434 B7R0.6 C[C@@H](CC[C@H](C)O)O B25539 [1,1,0,0,0,0|1,0,1]=4 435 B7R0.8 C(CN)CS(=O)(=O)O H55918 [1,1,0,0,0,0|2,0,0]=4 436 B7R0.8 CCCCP(=O)(O)O A17983 [1,1,0,0,0,0|1,0,0]=3 437 B7R0.8 CCCCS(=O)(=O)Cl A18295 [1,1,0,0,0,0|1,0,1]=4 438 B7R0.8 CCCCS(=O)(=O)[O-] A12654 [1,1,0,0,0,0|1,0,1]=4 439 B7R0.13 CC(C)(C#N)C(=O)O H66734 [0,1,0,0,1,0|1,0,1]=4 440 B7R0.13 CC(C)(C=C)C(=O)O H64067 [0,1,0,0,1,0|0,0,2]=4 441 B7R0.13 CC(C)(CO)C(=O)O L12858 [0,1,0,0,1,0|1,0,0]=3 442 B7R0.13 CCC(C(=O)O)(F)F H25830 [0,1,0,0,1,0|1,0,0]=3 443 B7R0.13 CCC(C)(C)C(=O)Cl L18125 [0,1,0,0,1,0|1,0,0]=3 444 B7R0.13 CCC(C)(C)C(=O)O A17072 [0,1,0,0,1,0|0,0,0]=2 445 B7R0.15 C(C(CBr)C(=O)O)Br A19630 [0,1,0,0,1,0|1,0,0]=3 446 B7R0.15 CCC(CC)C(=C)C B20624 [0,1,0,0,1,0|2,0,0]=4 447 B7R0.15 CCC(CC)C(=O)Cl B23774 [0,1,0,0,1,0|1,0,0]=3 448 B7R0.15 CCC(CC)C(=O)O A16989 [0,1,0,0,1,0|0,0,0]=2 449 B7R0.15 CCN(CC)C(=O)C B20762 [0,1,0,0,1,0|2,0,0]=4 450 B7R0.15 CCN(CC)C(=O)Cl A15701 [0,1,0,0,1,0|2,0,0]=4 451 B7R0.15 C\C=C(\C(=O)O)/OC L19293 [0,1,0,0,1,0|0,0,2]=4 452 B9R0.7 CC(CCC(=O)O)C(=O)O A11823 [0,1,0,0,0,1|1,0,1]=4 453 B9R0.24 CCC(C#CC(=O)OC)O B24690 [0,1,0,0,0,1|1,0,1]=4 454 B9R0.43 CCC(CC)COC(=O)C L05516 [0,1,0,0,0,1|1,0,0]=3 455 B9R0.48 CCCC(C)CCC(=O)C B25160 [0,1,0,0,0,1|1,0,0]=3 456 B9R0.48 CCOC(=O)CCC(=O)O H55116 [0,1,0,0,0,1|1,0,1]=4 457 B9R0.27 CC[C@H](C)[C@@H](C(=O)OC)N A17847 [0,2,0,0,0,0|0,0,0]=2 458 B9R0.29 CC[C@H](C)[C@@H](C(=O)O)NC H65979 [0,2,0,0,0,0|0,0,0]=2 459 B9R0.34 CCC(=O)CC(=O)OCC A15464 [0,2,0,0,0,0|1,0,1]=4 460 B9R0.34 CCC(C)CC(=O)OCC A18868 [0,2,0,0,0,0|0,0,0]=2 461 B9R0.34 CCCC(=O)CC(=O)OC L09826 [0,2,0,0,0,0|1,0,1]=4 462 B9R0.34 CCOC(=O)C[C@@H](CCl)O L18554 [0,2,0,0,0,0|2,0,0]=4 463 B9R0.34 CCOC(=O)C[C@H](CCl)O L18553 [0,2,0,0,0,0|2,0,0]=4 464 B9R0.53 CC(C)C[C@@H](CC(=O)O)N H65857 [0,2,0,0,0,0|1,0,0]=3 465 B9R0.53 CC(CC(=O)O)CC(=O)O B24737 [0,2,0,0,0,0|0,0,1]=3 466 B9R0.53 CN(CC(=O)O)CC(=O)O L02589 [0,2,0,0,0,0|1,0,1]=4 467 B9R0.26 COC(CC(=O)OC)OC B24200 [0,2,0,0,0,0|1,0,0]=3 468 B9R0.39 CCC(CC(=O)Cl)C(=O)Cl A12734 [0,2,0,0,0,0|1,0,1]=4 469 B9R0.22 CCC(C)CC(C)(CC)O B20896 [0,2,0,0,0,0|1,0,1]=4 470 B9R0.10 C(C(C(F)(F)F)N)C(=O)O L12239 [0,2,0,0,0,0|2,0,0]=4 471 B9R0.10 C(C(C(F)(F)F)N)C(=O)O L18336 [0,2,0,0,0,0|2,0,0]=4 472 B9R0.10 CC(CC(=O)O)C(F)(F)F L12160 [0,2,0,0,0,0|1,0,0]=3 473 B9R0.11 CC(C)(CC(=O)O)C(=O)O B24394 [0,2,0,0,0,0|1,0,1]=4 474 B7R1.2 C1C(COC1=O)O L20257 [1,0,0,1,0,0|2,0,0]=4 475 B7R1.2 C1CC(=O)CC1=O L10336 [1,0,0,1,0,0|1,0,1]=4 476 B7R1.2 C1[C@@H](CNC1=O)O H66455 [1,0,0,1,0,0|2,0,0]=4 477 B7R1.2 C1[C@@H](COC1=O)O L20256 [1,0,0,1,0,0|2,0,0]=4 478 B7R1.2 C1[C@H](CNC1=O)O H66006 [1,0,0,1,0,0|2,0,0]=4 479 B7R1.2 C1[C@H](COC1=O)O L20255 [1,0,0,1,0,0|2,0,0]=4 480 B7R1.2 CC1=CC(=O)CC1 A13993 [1,0,0,1,0,0|0,0,2]=4 481 B7R1.2 CC1CCC(=O)C1 L04940 [1,0,0,1,0,0|0,0,0]=2 482 B7R1.2 CC1CCC(=O)O1 A18872 [1,0,0,1,0,0|1,0,0]=3 483 B7R1.2 CC1COC(=O)O1 A15552 [1,0,0,1,0,0|2,0,0]=4 484 B7R1.2 CN1CCC(=O)C1 H57585 [1,0,0,1,0,0|1,0,0]=3 485 B7R1.2 CN1CCC(C1)O H28122 [1,0,0,1,0,0|1,0,1]=4 486 B7R1.2 CN1CC[C@@H](C1)O L19695 [1,0,0,1,0,0|1,0,1]=4 487 B7R1.2 CN1CC[C@H](C1)O L19694 [1,0,0,1,0,0|1,0,1]=4 488 B7R1.3 CC1CCCCC1 31861 [1,0,0,1,0,0|1,0,1]=4 489 B7R1.3 CC1CCCCC1 A16057 [1,0,0,1,0,0|1,0,1]=4 490 B7R1.3 CC1CCCNC1 L13408 [1,0,0,1,0,0|2,0,0]=4 491 B7R1.3 CC1CCNCC1 L02709 [1,0,0,1,0,0|1,0,1]=4 492 B7R1.3 CN1CCOCC1 A12158 [1,0,0,1,0,0|1,0,1]=4 493 B7R1.12 CC1CC1C(=O)O H27815 [1,0,0,1,0,0|0,0,0]=2 494 B7R1.20 C1CC1CC(=O)O L09416 [1,0,0,1,0,0|0,0,0]=2 495 B7R1.7 CCCCC1CO1 L07609 [1,0,0,1,0,0|1,0,1]=4 496 B7R1.14 C1CCS(=O)(=O)C1 A13466 [1,0,0,1,0,0|1,0,1]=4 497 B7R1.14 C1CCS(=O)(=O)C1 H32505 [1,0,0,1,0,0|1,0,1]=4 498 B7R1.14 CC1(CCCC1)O B24744 [1,0,0,1,0,0|1,0,1]=4 499 B7R1.18 C1C(CN1)C(=O)O H52294 [1,0,0,1,0,0|1,0,0]=3 500 B7R1.18 C1C(CO1)C(=O)O H57578 [1,0,0,1,0,0|1,0,0]=3 501 B7R1.18 C1CC(C1)C(=N)N H27475 [1,0,0,1,0,0|2,0,0]=4 502 B7R1.18 C1CC(C1)C(=O)Cl B20317 [1,0,0,1,0,0|1,0,0]=3 503 B7R1.18 C1CC(C1)C(=O)O A14480 [1,0,0,1,0,0|0,0,0]=2 504 B7R1.18 C1CN[C@@H]1C(=O)O L09668 [1,0,0,1,0,0|1,0,0]=3 505 B7R1.18 CC(=O)C1CCC1 L03521 [1,0,0,1,0,0|1,0,0]=3 506 B7R1.19 C1CC1(C(=O)O)N H27264 [0,0,0,1,1,0|1,0,0]=3 507 B7R1.19 CC(=O)C1(CC1)C L05394 [0,0,0,1,1,0|1,0,0]=3 508 B9R1.1 CCC1CCC(=O)CC1 L09363 [0,0,0,1,0,1|1,0,0]=3 509 B9R1.1 CCN1CCC(=O)CC1 B21269 [0,0,0,1,0,1|2,0,0]=4 510 B9R1.35 C1CC(=O)CC1C(=O)O H60414 [0,0,0,1,0,1|1,0,1]=4 511 B9R1.35 C1CC(=O)NC1C(=O)O L09424 [0,0,0,1,0,1|1,0,1]=4 512 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O L11711 [0,0,0,1,0,1|1,0,1]=4 513 B9R1.35 C1CC(=O)N[C@H]1C(=O)O B24678 [0,0,0,1,0,1|1,0,1]=4 514 B9R1.35 C1C[C@@H](C[C@@H]1C(=O)O)N H52122 [0,0,0,1,0,1|1,0,0]=3 515 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N H52040 [0,0,0,1,0,1|1,0,0]=3 516 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O H27194 [0,0,0,1,0,1|2,0,0]=4 517 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)O H27421 [0,0,0,1,0,1|2,0,0]=4 518 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O A11851 [0,0,0,1,0,1|2,0,0]=4 519 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O H27633 [0,0,0,1,0,1|2,0,0]=4 520 B9R1.3 CC1CCCC(=O)C1=O B22623 [0,1,0,1,0,0|1,0,1]=4 521 B9R1.41 CN1CCC[C@H]1C(=O)O H63241 [0,1,0,1,0,0|1,0,0]=3 522 B9R1.13 C1CC(C=C1)CC(=O)O H27507 [0,1,0,1,0,0|0,0,1]=3 523 B9R1.13 C1CC(NC1)CC(=O)O H31749 [0,1,0,1,0,0|0,0,0]=2 524 B9R1.13 C1CCC(C1)CC(=O)Cl L14562 [0,1,0,1,0,0|1,0,0]=3 525 B9R1.13 C1CCC(C1)CC(=O)O A15696 [0,1,0,1,0,0|0,0,0]=2 526 B9R1.13 C1C[C@@H](NC1)CC(=O)O H52085 [0,1,0,1,0,0|0,0,0]=2 527 B9R1.13 C1C[C@H](NC1)CC(=O)O H65110 [0,1,0,1,0,0|0,0,0]=2 528 B9R1.13 CC(=C)CC1CCCC1 B20662 [0,1,0,1,0,0|2,0,0]=4 529 B9R1.13 CC(=O)N[C@@H]1CCNC1 L12567 [0,1,0,1,0,0|2,0,0]=4 530 B9R1.13 CC(=O)N[C@H]1CCNC1 L12927 [0,1,0,1,0,0|2,0,0]=4 531 B9R1.34 CC1CC(=O)CC(=O)C1 A15280 [0,1,0,1,0,0|1,0,1]=4 532 B9R1.66 CC1(CC(=O)CCO1)C H27774 [0,1,0,1,0,0|2,0,0]=4 533 B9R1.66 CC1(CCCC(=O)C1)C H28000 [0,1,0,1,0,0|1,0,0]=3 534 B9R1.128 C1CC1(CC(=O)O)CS H61723 [0,1,0,1,0,0|0,0,0]=2 535 B9R1.156 CC(C)(CO)C1C(=O)O1 L15983 [0,1,0,1,0,0|1,0,0]=3 536 B9R2.39 C1CC2CC1CC2=O L01491 [0,0,0,2,0,0|1,0,0]=3 537 B9R2.21 CC1CCC2C(C1)O2 H29100 [0,0,0,2,0,0|1,0,1]=4 538 B9R2.25 C1C2C1C(=O)OC2=O H64382 [0,0,0,2,0,0|1,0,1]=4 539 B5R0.5 B(C(C)C)(O)O L19962 [1,0,0,0,1,0|1,0,1]=4 540 B5R0.5 C(C(=O)O)(Cl)Cl 31249 [1,0,0,0,1,0|2,0,0]=4 541 B5R0.5 C(C(=O)O)(Cl)Cl A14740 [1,0,0,0,1,0|2,0,0]=4 542 B5R0.5 C(C(=O)O)(F)F A12787 [1,0,0,0,1,0|2,0,0]=4 543 B5R0.5 CC(=C)C(=O)O 15546 [1,0,0,0,1,0|0,0,2]=4 544 B5R0.5 CC(=C)C(=O)O A11543 [1,0,0,0,1,0|0,0,2]=4 545 B5R0.5 CC(=O)C(=O)O A13875 [1,0,0,0,1,0|1,0,1]=4 546 B5R0.5 CC(=O)N(C)C 22916 [1,0,0,0,1,0|2,0,0]=4 547 B5R0.5 CC(=O)N(C)C 44913 [1,0,0,0,1,0|2,0,0]=4 548 B5R0.5 CC(=O)N(C)C A10924 [1,0,0,0,1,0|2,0,0]=4 549 B5R0.5 CC(C(=O)Br)Br B22504 [1,0,0,0,1,0|2,0,0]=4 550 B5R0.5 CC(C(=O)C)Br A10186 [1,0,0,0,1,0|2,0,0]=4 551 B5R0.5 CC(C(=O)C)Cl L14158 [1,0,0,0,1,0|2,0,0]=4 552 B5R0.5 CC(C(=O)C)O A13752 [1,0,0,0,1,0|2,0,0]=4 553 B5R0.5 CC(C(=O)C)S B22494 [1,0,0,0,1,0|2,0,0]=4 554 B5R0.5 CC(C(=O)Cl)Br B23662 [1,0,0,0,1,0|2,0,0]=4 555 B5R0.5 CC(C(=O)Cl)Cl B24503 [1,0,0,0,1,0|2,0,0]=4 556 B5R0.5 CC(C(=O)O)Br A17569 [1,0,0,0,1,0|1,0,0]=3 557 B5R0.5 CC(C(=O)O)Cl A12860 [1,0,0,0,1,0|1,0,0]=3 558 B5R0.5 CC(C(=O)O)F H25841 [1,0,0,0,1,0|1,0,0]=3 559 B5R0.5 CC(C(=O)O)N A12230 [1,0,0,0,1,0|1,0,0]=3 560 B5R0.5 CC(C(=O)O)O 36415 [1,0,0,0,1,0|1,0,0]=3 561 B5R0.5 CC(C(=O)O)O L14259 [1,0,0,0,1,0|1,0,0]=3 562 B5R0.5 CC(C(=O)O)S L10257 [1,0,0,0,1,0|1,0,0]=3 563 B5R0.5 CC(C(=O)[O-])O 20835 [1,0,0,0,1,0|1,0,1]=4 564 B5R0.5 CC(C(=O)[O-])O 39122 [1,0,0,0,1,0|1,0,1]=4 565 B5R0.5 CC(C(=O)[O-])O 39369 [1,0,0,0,1,0|1,0,1]=4 566 B5R0.5 CC(C(=O)[O-])O 41529 [1,0,0,0,1,0|1,0,1]=4 567 B5R0.5 CC(C(=O)[O-])O 44858 [1,0,0,0,1,0|1,0,1]=4 568 B5R0.5 CC(C(=O)[O-])O B23643 [1,0,0,0,1,0|1,0,1]=4 569 B5R0.5 CC(C(=O)[O-])[O-] 42676 [1,0,0,0,1,0|1,0,1]=4 570 B5R0.5 CC(C)C(=C)C L05675 [1,0,0,0,1,0|2,0,0]=4 571 B5R0.5 CC(C)C(=O)C B24527 [1,0,0,0,1,0|1,0,0]=3 572 B5R0.5 CC(C)C(=O)Cl B24472 [1,0,0,0,1,0|1,0,0]=3 573 B5R0.5 CC(C)C(=O)N B21641 [1,0,0,0,1,0|1,0,0]=3 574 B5R0.5 CC(C)C(=O)O L04038 [1,0,0,0,1,0|0,0,0]=2 575 B5R0.5 CC(C)C(=O)[O-] 39372 [1,0,0,0,1,0|0,0,1]=3 576 B5R0.5 CC(C)C(=O)[O-] 46786 [1,0,0,0,1,0|0,0,1]=3 577 B5R0.5 CC(C)C(=S)N H64663 [1,0,0,0,1,0|1,1,0]=4 578 B5R0.5 CC(C)C(C)O L05347 [1,0,0,0,1,0|1,0,1]=4 579 B5R0.5 CN(C)C(=O)Cl L03415 [1,0,0,0,1,0|2,0,0]=4 580 B5R0.5 CN(C)C(=O)N L05065 [1,0,0,0,1,0|2,0,0]=4 581 B5R0.5 C[C@@H](C(=O)N)N H63019 [1,0,0,0,1,0|2,0,0]=4 582 B5R0.5 C[C@@H](C(=O)O)Cl L09427 [1,0,0,0,1,0|1,0,0]=3 583 B5R0.5 C[C@@H](C(=O)O)N A15804 [1,0,0,0,1,0|1,0,0]=3 584 B5R0.5 C[C@@H](C(=O)O)O A17268 [1,0,0,0,1,0|1,0,0]=3 585 B5R0.5 C[C@@H](C(=O)O)O L13242 [1,0,0,0,1,0|1,0,0]=3 586 B5R0.5 C[C@@H](C(=O)[O-])O A11818 [1,0,0,0,1,0|1,0,1]=4 587 B5R0.5 C[C@@H](C(=O)[O-])O L14500 [1,0,0,0,1,0|1,0,1]=4 588 B5R0.5 C[C@@H](C(C)C)O L09431 [1,0,0,0,1,0|1,0,1]=4 589 B5R0.5 C[C@H](C(=O)N)N H63535 [1,0,0,0,1,0|2,0,0]=4 590 B5R0.5 C[C@H](C(=O)O)N A10231 [1,0,0,0,1,0|1,0,0]=3 591 B5R0.5 C[C@H](C(C)C)O L11008 [1,0,0,0,1,0|1,0,1]=4