0 B7R0.2 C=C[C@H](C)OC(C)=O D88608 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.2 CCC(=O)CC(C)=O 24687 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.2 CCC(=O)OC(C)=O 27049 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.2 CCC(C)CC(C)N 40016 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.2 CCC(C)CC(C)N D88161 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.2 CCN(C)CC(=O)O D97398 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.2 CC[C@H](C)CC(=O)O 63956 [0,0,0,0,0,0|0,0,0]=0 7 B7R0.2 CC[C@H](C)CC(=O)O 63972 [0,0,0,0,0,0|0,0,0]=0 8 B7R0.2 CC[C@H](C)NC(N)=O D95824 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.2 CC[C@H](N)CC(=O)O 52001 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.2 CC[C@H](N)CC(=O)O 52002 [0,0,0,0,0,0|1,0,0]=1 11 B7R0.2 CC[C@H](N)CC(=O)O Y10914 [0,0,0,0,0,0|1,0,0]=1 12 B7R0.2 CC[C@H](N)CC(=O)O Y11199 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.2 COC(=O)CC(=O)Cl D78113 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.2 COC(=O)CC(=O)O 36101 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.2 COC(=O)CC(=O)[O-] 20517 [0,0,0,0,0,0|2,0,2]=4 16 B7R0.2 COC(=O)CC(C)=O D70329 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.2 COC(=O)CC(N)=O 36581 [0,0,0,0,0,0|3,0,1]=4 18 B7R0.2 C[C@H](CCl)CN(C)C D71215 [0,0,0,0,0,0|4,0,0]=4 19 B7R0.2 NC[C@@H](N)CC(=O)O D82928 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.2 NC[C@@H](O)CC(=O)O 52129 [0,0,0,0,0,0|2,0,0]=2 21 B7R0.2 NC[C@@H](O)CC(=O)O 52130 [0,0,0,0,0,0|2,0,0]=2 22 B7R0.2 NC[C@@H](O)CC(=O)O AB3028 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.2 N[C@H](CO)CC(=O)O 27226 [0,0,0,0,0,0|2,0,0]=2 24 B6R0.1 CCC[C@@H](Cl)CC D76318 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.1 CCC[C@H](C)CCl D89415 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.1 CCO[C@@H](C)CC D88933 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.1 CO[C@@H](C)CCO D77758 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.1 CS[C@@H](C)CC=O D91557 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.1 C[C@H](CO)CCN 78036 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.1 C[C@H](CO)CCO 63982 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.1 C[C@H](CO)CCO 70021 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.1 OCC[C@H](O)CCl D94503 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.1 OCC[C@H](O)CO 56159 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.1 OCC[C@H](O)CO 56160 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.1 OCC[C@H](O)CO AC2226 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.2 CC(=O)NC(C)C N12028 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.2 CC(=O)O[C@H](C)Br 39292 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.2 CC(C)=CC(=O)O D78089 [1,0,0,0,0,0|0,0,2]=3 39 B6R0.2 CC(C)CB(O)O 33194 [1,0,0,0,0,0|1,0,1]=3 40 B6R0.2 CC(C)CC(=O)O D78213 [1,0,0,0,0,0|0,0,0]=1 41 B6R0.2 CC(C)C[C@H](C)N 40017 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.2 CC(C)NC(N)=S D86344 [1,0,0,0,0,0|2,1,0]=4 43 B6R0.2 CC(C)OC(=S)[S-] D91095 [1,0,0,0,0,0|1,2,0]=4 44 B6R0.2 CC(C)OC(N)=O D81825 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.2 CC(O)CC(C)O D91996 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.2 CN(C)CC(=O)Cl A50815 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.2 CN(C)CC(=O)O 28781 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.2 CN(C)CC(=O)O 73674 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.2 CN(C)CC(N)=S F15120 [1,0,0,0,0,0|2,1,0]=4 50 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [1,0,0,0,0,0|1,0,0]=2 52 B6R0.2 C[C@H](Cl)OC(=O)Cl D78332 [1,0,0,0,0,0|3,0,0]=4 53 B6R0.2 C[C@H](N)CC(=O)O 62356 [1,0,0,0,0,0|1,0,0]=2 54 B6R0.2 C[C@H](N)CC(=O)O 62357 [1,0,0,0,0,0|1,0,0]=2 55 B6R0.2 C[C@H](N)CC(=O)O 62358 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.2 C[C@H](N)CC(=O)O 62359 [1,0,0,0,0,0|1,0,0]=2 57 B6R0.2 C[C@H](N)CC(=O)O 62363 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.2 C[C@H](O)CC(=O)O D84191 [1,0,0,0,0,0|1,0,0]=2 59 B6R0.2 C[C@H](O)CC(=O)O O10175 [1,0,0,0,0,0|1,0,0]=2 60 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [1,0,0,0,0,0|1,0,1]=3 61 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.2 C[C@H](O)CN(C)C D93027 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.2 C[C@H](O)C[C@H](C)O 73920 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.2 C[C@H](O)C[C@H](C)O D74604 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.2 C[C@H](O)C[C@H](C)O T72451 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.2 O=C(O)CC(=O)O AC8295 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 C#CCCC(=O)O 90045 [1,0,0,0,0,0|0,0,2]=3 68 B6R0.4 C=C(C)CNCC D95542 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.4 C=CCCC(=O)O O12040 [1,0,0,0,0,0|0,0,2]=3 70 B6R0.4 CC(=O)CCCCl D77754 [1,0,0,0,0,0|2,0,0]=3 71 B6R0.4 CC(=O)CCCO 24602 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.4 CC(=O)NCCN D70867 [1,0,0,0,0,0|3,0,0]=4 73 B6R0.4 CC(=O)NCCO FD10637 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.4 CC(=O)NCCS AT13754 [1,0,0,0,0,0|3,0,0]=4 75 B6R0.4 CC(=O)OCCBr C10198 [1,0,0,0,0,0|3,0,0]=4 76 B6R0.4 CC(=O)OCCCl D88201 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.4 CC(=O)OCCO D88371 [1,0,0,0,0,0|3,0,0]=4 78 B6R0.4 CCC#CC(=O)O D84135 [1,0,0,0,0,0|0,0,2]=3 79 B6R0.4 CCCCB(O)O 33151 [1,0,0,0,0,0|1,0,1]=3 80 B6R0.4 CCCCC(=N)N 31933 [1,0,0,0,0,0|2,0,0]=3 81 B6R0.4 CCCCC(=N)N W16181 [1,0,0,0,0,0|2,0,0]=3 82 B6R0.4 CCCCC(=O)[O-] F16484 [1,0,0,0,0,0|0,0,1]=2 83 B6R0.4 CCCCC(N)=O A10835 [1,0,0,0,0,0|1,0,0]=2 84 B6R0.4 CCCNC(C)=O D97464 [1,0,0,0,0,0|2,0,0]=3 85 B6R0.4 CCCNC(N)=S D86341 [1,0,0,0,0,0|2,1,0]=4 86 B6R0.4 CCCOC(=S)[S-] D91970 [1,0,0,0,0,0|1,2,0]=4 87 B6R0.4 CCCOC(N)=O F16337 [1,0,0,0,0,0|2,0,0]=3 88 B6R0.4 CCCSC(C)=O D92148 [1,0,0,0,0,0|2,0,0]=3 89 B6R0.4 CCSCC(=O)O D95699 [1,0,0,0,0,0|1,0,0]=2 90 B6R0.4 CC\C=C\C(=O)O D72497 [1,0,0,0,0,0|0,0,2]=3 91 B6R0.4 CC\C=C\C(=O)O P17755 [1,0,0,0,0,0|0,0,2]=3 92 B6R0.4 CNCCC(=O)O 29150 [1,0,0,0,0,0|1,0,0]=2 93 B6R0.4 CNCCC(=O)O C76064 [1,0,0,0,0,0|1,0,0]=2 94 B6R0.4 COCCC(=N)N W16180 [1,0,0,0,0,0|3,0,0]=4 95 B6R0.4 COCCC(=O)O F14687 [1,0,0,0,0,0|1,0,0]=2 96 B6R0.4 CSCCC(=O)O D87669 [1,0,0,0,0,0|1,0,0]=2 97 B6R0.4 CSCCC(C)=O D91573 [1,0,0,0,0,0|2,0,0]=3 98 B6R0.4 CSCOC(C)=O D88428 [1,0,0,0,0,0|3,0,0]=4 99 B6R0.4 C[C@H](O)CCCO 22874 [1,0,0,0,0,0|2,0,1]=4 100 B6R0.4 C\C=C\CC(=O)O D92067 [1,0,0,0,0,0|0,0,2]=3 101 B6R0.4 N#CCCC(=O)O 81998 [1,0,0,0,0,0|1,0,1]=3 102 B6R0.4 NC(=O)NCCO C10765 [1,0,0,0,0,0|3,0,0]=4 103 B6R0.4 NCCCC(=O)O D70585 [1,0,0,0,0,0|1,0,0]=2 104 B6R0.4 NCCNC(N)=O D83060 [1,0,0,0,0,0|3,0,0]=4 105 B6R0.4 O=C(Cl)CCCBr P19996 [1,0,0,0,0,0|2,0,0]=3 106 B6R0.4 O=C(Cl)OCCCl AT19702 [1,0,0,0,0,0|3,0,0]=4 107 B6R0.4 O=C(O)C#CCO 25830 [1,0,0,0,0,0|1,0,2]=4 108 B6R0.4 O=C(O)CCCBr 20498 [1,0,0,0,0,0|1,0,0]=2 109 B6R0.4 O=C(O)CCCCl F19286 [1,0,0,0,0,0|1,0,0]=2 110 B6R0.4 O=C(O)CCCS F20547 [1,0,0,0,0,0|1,0,0]=2 111 B6R0.4 O=C(O)\C=C\CBr 84952 [1,0,0,0,0,0|1,0,2]=4 112 B6R0.4 O=CNCC(=O)O AC8948 [1,0,0,0,0,0|2,0,1]=4 113 B8R0.2 CCC(C)C(=O)C(=O)[O-] H10988 [0,1,0,0,0,0|0,0,2]=3 114 B8R0.2 CCC(C)C(N)C(=O)O FD21837 [0,1,0,0,0,0|0,0,0]=1 115 B8R0.2 CCC(C)C(N)C(=O)O FD3037 [0,1,0,0,0,0|0,0,0]=1 116 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 28632 [0,1,0,0,0,0|0,0,0]=1 117 B8R0.2 CC[C@H](C)C(=O)C(=O)O F16679 [0,1,0,0,0,0|0,0,1]=2 118 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] D97764 [0,1,0,0,0,0|0,0,2]=3 119 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O FD20022 [0,1,0,0,0,0|0,0,0]=1 120 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O FD21838 [0,1,0,0,0,0|0,0,0]=1 121 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O FD21807 [0,1,0,0,0,0|1,0,0]=2 122 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O 24109 [0,1,0,0,0,0|1,0,0]=2 123 B8R0.2 O=C([O-])[C@@H](O)[C@@H](O)CO P20477 [0,1,0,0,0,0|2,0,1]=4 124 B8R0.2 O=C([O-])[C@@H](O)[C@H](O)CO 23273 [0,1,0,0,0,0|2,0,1]=4 125 B8R0.2 O=C([O-])[C@@H](O)[C@H](O)CO D70314 [0,1,0,0,0,0|2,0,1]=4 126 B8R0.5 CCOC(=O)CC(=O)Cl S10339 [0,1,0,0,0,0|2,0,1]=4 127 B8R0.5 CCOC(=O)CC(=O)O F20358 [0,1,0,0,0,0|1,0,1]=3 128 B8R0.5 CCOC(=O)CC(=O)[O-] 28442 [0,1,0,0,0,0|1,0,2]=4 129 B8R0.5 CCOC(=O)CC(N)=O 33127 [0,1,0,0,0,0|2,0,1]=4 130 B8R0.5 CCS[C@@H](C)CC(=O)O D80779 [0,1,0,0,0,0|0,0,0]=1 131 B8R0.16 CCN(CC)CC(=O)O D82173 [0,1,0,0,0,0|1,0,0]=2 132 B8R0.16 CCN(CC)CC(=O)[O-] D72528 [0,1,0,0,0,0|1,0,1]=3 133 B8R0.16 CCN(CC)C[C@H](C)O S11919 [0,1,0,0,0,0|2,0,1]=4 134 B8R0.16 CC[C@H](CO)CC(C)C A10715 [0,1,0,0,0,0|2,0,1]=4 135 B8R0.16 COC(CC(C)=O)OC D72464 [0,1,0,0,0,0|2,0,0]=3 136 B8R0.16 COC(C[C@H](C)O)OC AC1866 [0,1,0,0,0,0|2,0,1]=4 137 B8R0.19 CCC(=O)CC(=O)CC O11824 [0,1,0,0,0,0|2,0,1]=4 138 B8R0.19 CCC(=O)CC(=O)OC AC7866 [0,1,0,0,0,0|1,0,1]=3 139 B8R0.19 CN\C(C)=C\C(=O)OC C12462 [0,1,0,0,0,0|1,0,2]=4 140 B8R0.19 COC(=O)CC(=O)CCl S12341 [0,1,0,0,0,0|2,0,1]=4 141 B8R0.19 COC(=O)CC(=O)OC D72530 [0,1,0,0,0,0|2,0,1]=4 142 B8R0.23 CC(=O)CC(=O)C(C)C 76315 [0,1,0,0,0,0|2,0,1]=4 143 B8R0.23 CC(=O)C[C@H](C)C(=O)O P10084 [0,1,0,0,0,0|2,0,1]=4 144 B8R0.23 CC(=O)N(C)CC(=O)O AB22763 [0,1,0,0,0,0|1,0,1]=3 145 B8R0.23 CC(=O)[C@@H](C)CC(=O)O T72797 [0,1,0,0,0,0|0,0,1]=2 146 B8R0.23 CC(C)[C@@H](N)CC(=O)O 28879 [0,1,0,0,0,0|1,0,0]=2 147 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62352 [0,1,0,0,0,0|1,0,0]=2 148 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62354 [0,1,0,0,0,0|1,0,0]=2 149 B8R0.23 CN(CC(=O)O)C(=N)N D70219 [0,1,0,0,0,0|2,0,1]=4 150 B8R0.23 CN(CC(=O)O)C(=N)N D89574 [0,1,0,0,0,0|2,0,1]=4 151 B8R0.23 C[C@@H](CC(=O)O)C(=O)O 65400 [0,1,0,0,0,0|1,0,1]=3 152 B8R0.23 C[C@@H](CC(=O)O)C(=O)O 65402 [0,1,0,0,0,0|1,0,1]=3 153 B8R0.23 C[C@@H](CC(=O)O)C(=O)O H11814 [0,1,0,0,0,0|1,0,1]=3 154 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 25533 [0,1,0,0,0,0|1,0,0]=2 155 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 26084 [0,1,0,0,0,0|2,0,1]=4 156 B8R0.23 N[C@@H](CC(=O)O)C(=O)O D70832 [0,1,0,0,0,0|2,0,1]=4 157 B8R0.23 N[C@@H](CC(=O)O)C(=O)O D77793 [0,1,0,0,0,0|2,0,1]=4 158 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] D97789 [0,1,0,0,0,0|2,0,1]=4 159 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 67225 [0,1,0,0,0,0|2,0,1]=4 160 B8R0.23 O=C(O)C[C@H](O)C(=O)O 29313 [0,1,0,0,0,0|2,0,1]=4 161 B8R0.23 O=C(O)C[C@H](O)C(=O)O 68744 [0,1,0,0,0,0|2,0,1]=4 162 B8R0.23 O=C(O)C[C@H](S)C(=O)O D70319 [0,1,0,0,0,0|2,0,1]=4 163 B8R0.34 CCC(C)(C)CC(=O)O D93429 [0,1,0,0,0,0|0,0,0]=1 164 B8R0.34 CC[C@](C)(O)CC(=O)O D90920 [0,1,0,0,0,0|0,0,0]=1 165 B8R0.34 CSC(C)(C)CC(C)=O D95281 [0,1,0,0,0,0|2,0,0]=3 166 B8R1.1 C=C[C@@H]1COC(=O)O1 D92787 [0,0,0,1,0,0|1,0,2]=4 167 B8R1.1 CCN1CC[C@H](O)C1 F13254 [0,0,0,1,0,0|2,0,1]=4 168 B8R1.1 CC[C@H]1CCC(=O)O1 AC2069 [0,0,0,1,0,0|2,0,0]=3 169 B8R1.1 N#C[C@H]1CCC(=O)C1 72729 [0,0,0,1,0,0|2,0,1]=4 170 B8R1.1 NC[C@H]1CCC(=O)N1 29046 [0,0,0,1,0,0|3,0,0]=4 171 B8R1.1 O=C1C=C(CBr)CO1 AC1838 [0,0,0,1,0,0|1,0,2]=4 172 B8R1.1 O=C1CC[C@H](CBr)N1 54799 [0,0,0,1,0,0|3,0,0]=4 173 B8R1.1 O=C1CC[C@H](CBr)N1 FD1199 [0,0,0,1,0,0|3,0,0]=4 174 B8R1.1 O=C1CC[C@H](CO)N1 65450 [0,0,0,1,0,0|3,0,0]=4 175 B8R1.1 O=C1CC[C@H](CO)N1 65451 [0,0,0,1,0,0|3,0,0]=4 176 B8R1.1 O=C1CC[C@H](CO)N1 78078 [0,0,0,1,0,0|3,0,0]=4 177 B8R1.1 O=C1CC[C@H](CO)O1 60100 [0,0,0,1,0,0|3,0,0]=4 178 B8R1.1 O=C1CC[C@H](CO)O1 60102 [0,0,0,1,0,0|3,0,0]=4 179 B8R1.1 O=C1NC[C@H](CCl)O1 74052 [0,0,0,1,0,0|3,0,0]=4 180 B8R1.1 O=C1NC[C@H](CCl)O1 D78281 [0,0,0,1,0,0|3,0,0]=4 181 B8R1.1 O=C1NC[C@H](CO)O1 30493 [0,0,0,1,0,0|3,0,0]=4 182 B8R1.1 O=C1OC[C@H](CO)O1 S12081 [0,0,0,1,0,0|2,0,0]=3 183 B8R1.4 CC1=CC(=O)CCC1 S10448 [0,0,0,1,0,0|1,0,2]=4 184 B8R1.4 CC1CC(O)CCO1 32162 [0,0,0,1,0,0|2,0,1]=4 185 B8R1.4 CC1CCCC(N)C1 33432 [0,0,0,1,0,0|2,0,1]=4 186 B8R1.4 CN1CCCC(=O)C1 25967 [0,0,0,1,0,0|2,0,0]=3 187 B8R1.4 CN1CCC[C@H](O)C1 37176 [0,0,0,1,0,0|2,0,1]=4 188 B8R1.4 CN1CCC[C@H](O)C1 37177 [0,0,0,1,0,0|2,0,1]=4 189 B8R1.4 CN1CCC[C@H](O)C1 37178 [0,0,0,1,0,0|2,0,1]=4 190 B8R1.4 CN1CCNC(=O)C1 23552 [0,0,0,1,0,0|2,0,0]=3 191 B8R1.4 CN1CCOC(=O)C1 70849 [0,0,0,1,0,0|1,0,0]=2 192 B8R1.4 C[C@H]1CC(=O)CCN1 55931 [0,0,0,1,0,0|2,0,0]=3 193 B8R1.4 C[C@H]1CCCC(=O)C1 33413 [0,0,0,1,0,0|1,0,0]=2 194 B8R1.4 C[C@H]1CCCC(=O)N1 P10077 [0,0,0,1,0,0|2,0,0]=3 195 B8R1.4 C[C@H]1CCCC(=O)O1 D90945 [0,0,0,1,0,0|2,0,0]=3 196 B8R1.4 C[C@H]1COCC(=O)N1 88852 [0,0,0,1,0,0|3,0,0]=4 197 B8R1.4 C[C@H]1COCC(=O)N1 88853 [0,0,0,1,0,0|3,0,0]=4 198 B8R1.4 C[C@H]1C[C@@H](O)CCO1 D78943 [0,0,0,1,0,0|2,0,1]=4 199 B8R1.4 NC1CCCC(O)C1 20373 [0,0,0,1,0,0|2,0,1]=4 200 B8R1.4 NC1CCCC(O)C1 51096 [0,0,0,1,0,0|2,0,1]=4 201 B8R1.4 N[C@H]1CCNC(=O)C1 28187 [0,0,0,1,0,0|2,0,0]=3 202 B8R1.4 N[C@H]1CCNC(=O)C1 62308 [0,0,0,1,0,0|2,0,0]=3 203 B8R1.4 O=C1CCCC(=O)C1 70018 [0,0,0,1,0,0|2,0,1]=4 204 B8R1.4 O=C1CCNC(=O)C1 65248 [0,0,0,1,0,0|2,0,1]=4 205 B8R1.4 O=C1C[C@@H](O)CCN1 68726 [0,0,0,1,0,0|2,0,0]=3 206 B8R1.4 OC1CCCC(O)C1 F17088 [0,0,0,1,0,0|2,0,1]=4 207 B8R1.18 CC1=C(C)OC(=O)O1 28609 [0,0,0,1,0,0|1,0,2]=4 208 B8R1.18 CC1=CC(=O)O[C@@H]1O 24560 [0,0,0,1,0,0|1,0,2]=4 209 B8R1.18 C[C@@H]1NC(=O)OC1=O 31223 [0,0,0,1,0,0|2,0,1]=4 210 B8R1.18 C[C@H]1CC(=O)NC1=O 64374 [0,0,0,1,0,0|2,0,1]=4 211 B8R1.18 C[C@H]1CC(=O)OC1=O C10641 [0,0,0,1,0,0|1,0,1]=3 212 B8R1.18 O=C1OC(Cl)C(Cl)O1 75975 [0,0,0,1,0,0|3,0,0]=4 213 B8R1.34 CC(=O)NC1CNC1 38121 [0,0,0,1,0,0|3,0,0]=4 214 B8R1.34 O=C(O)C=C1CCC1 37801 [0,0,0,1,0,0|0,0,2]=3 215 B8R1.34 O=C(O)CC1CCC1 AB3606 [0,0,0,1,0,0|0,0,0]=1 216 B8R1.51 C[C@H]1CCS(=O)(=O)C1 F14688 [0,0,0,1,0,0|1,0,1]=3 217 B8R1.51 N[C@H]1CCS(=O)(=O)C1 23757 [0,0,0,1,0,0|2,0,1]=4 218 B6R0.3 CC(=O)[C@H](C)C#N 50820 [0,0,0,0,1,0|2,0,1]=4 219 B6R0.3 CCC(=O)C(=O)O O10846 [0,0,0,0,1,0|1,0,1]=3 220 B6R0.3 CCC(=O)C(=O)[O-] TD8090 [0,0,0,0,1,0|1,0,2]=4 221 B6R0.3 CCC(O)C(C)O D93064 [0,0,0,0,1,0|2,0,1]=4 222 B6R0.3 CCN(C)C(=O)Cl F20387 [0,0,0,0,1,0|2,0,0]=3 223 B6R0.3 CC[C@H](Br)C(=O)Br D88666 [0,0,0,0,1,0|2,0,0]=3 224 B6R0.3 CC[C@H](Br)C(=O)Cl D89047 [0,0,0,0,1,0|2,0,0]=3 225 B6R0.3 CC[C@H](Br)C(=O)O P18633 [0,0,0,0,1,0|1,0,0]=2 226 B6R0.3 CC[C@H](Br)C(=O)O P18634 [0,0,0,0,1,0|1,0,0]=2 227 B6R0.3 CC[C@H](Br)C(N)=O F30757 [0,0,0,0,1,0|2,0,0]=3 228 B6R0.3 CC[C@H](C)B(O)O 33152 [0,0,0,0,1,0|1,0,1]=3 229 B6R0.3 CC[C@H](C)C(=O)O 88657 [0,0,0,0,1,0|0,0,0]=1 230 B6R0.3 CC[C@H](C)C(=O)O 88663 [0,0,0,0,1,0|0,0,0]=1 231 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [0,0,0,0,1,0|1,0,0]=2 232 B6R0.3 CC[C@H](N)C(=O)O 11781 [0,0,0,0,1,0|1,0,0]=2 233 B6R0.3 CC[C@H](N)C(=O)O 23105 [0,0,0,0,1,0|1,0,0]=2 234 B6R0.3 CC[C@H](N)C(=O)O 25309 [0,0,0,0,1,0|1,0,0]=2 235 B6R0.3 CC[C@H](N)C(=O)O 80046 [0,0,0,0,1,0|1,0,0]=2 236 B6R0.3 CC[C@H](N)C(N)=O F11533 [0,0,0,0,1,0|2,0,0]=3 237 B6R0.3 CC[C@H](N)[C@@H](C)O D79477 [0,0,0,0,1,0|2,0,1]=4 238 B6R0.3 CC[C@H](O)C(=O)O 24676 [0,0,0,0,1,0|1,0,0]=2 239 B6R0.3 CC[C@H](O)C(=O)O A11368 [0,0,0,0,1,0|1,0,0]=2 240 B6R0.3 CC[C@H](O)C(=O)O D90822 [0,0,0,0,1,0|1,0,0]=2 241 B6R0.3 CC[C@H](O)C(=O)[O-] S10336 [0,0,0,0,1,0|1,0,1]=3 242 B6R0.3 CC[C@H](O)C(=O)[O-] S10400 [0,0,0,0,1,0|1,0,1]=3 243 B6R0.3 CNC(=O)C(=O)O W11373 [0,0,0,0,1,0|2,0,1]=4 244 B6R0.3 CN[C@@H](C)C(=O)O 28475 [0,0,0,0,1,0|1,0,0]=2 245 B6R0.3 CN[C@@H](C)C(=O)O FD21004 [0,0,0,0,1,0|1,0,0]=2 246 B6R0.3 CN[C@@H](C)C(=O)O FD21006 [0,0,0,0,1,0|1,0,0]=2 247 B6R0.3 COC(C)C(C)O 78000 [0,0,0,0,1,0|2,0,1]=4 248 B6R0.3 CON(C)C(=O)Cl D91579 [0,0,0,0,1,0|3,0,0]=4 249 B6R0.3 CON(C)C(C)=O O12025 [0,0,0,0,1,0|3,0,0]=4 250 B6R0.3 CO[C@@H](C)C(=O)O 25435 [0,0,0,0,1,0|1,0,0]=2 251 B6R0.3 CO[C@@H](C)C(=O)O 77786 [0,0,0,0,1,0|1,0,0]=2 252 B6R0.3 CO[C@@H](C)C(=O)O CS1158 [0,0,0,0,1,0|1,0,0]=2 253 B6R0.3 C[C@@H](CBr)C(=O)O A10794 [0,0,0,0,1,0|1,0,0]=2 254 B6R0.3 C[C@@H](CN)C(=O)O 22851 [0,0,0,0,1,0|1,0,0]=2 255 B6R0.3 C[C@@H](CN)C(=O)O 52204 [0,0,0,0,1,0|1,0,0]=2 256 B6R0.3 C[C@@H](CS)C(=O)O D91461 [0,0,0,0,1,0|1,0,0]=2 257 B6R0.3 C\C=C(/C)C(=O)Cl F11166 [0,0,0,0,1,0|1,0,2]=4 258 B6R0.3 C\C=C(/C)C(=O)O D78012 [0,0,0,0,1,0|0,0,2]=3 259 B6R0.3 C\C=C(\C)C(=O)O 11732 [0,0,0,0,1,0|0,0,2]=3 260 B6R0.3 NC(=O)[C@@H](Br)CBr D95258 [0,0,0,0,1,0|3,0,0]=4 261 B6R0.3 NC(=O)[C@@H](Cl)CCl D89971 [0,0,0,0,1,0|3,0,0]=4 262 B6R0.3 NC(=O)[C@@H](N)CO 71065 [0,0,0,0,1,0|3,0,0]=4 263 B6R0.3 NC(=O)[C@@H](N)CO FD3061 [0,0,0,0,1,0|3,0,0]=4 264 B6R0.3 NC[C@H](N)C(=O)O 22838 [0,0,0,0,1,0|2,0,0]=3 265 B6R0.3 NC[C@H](N)C(=O)O 51944 [0,0,0,0,1,0|2,0,0]=3 266 B6R0.3 NC[C@H](N)C(=O)O 51945 [0,0,0,0,1,0|2,0,0]=3 267 B6R0.3 NC[C@H](N)C(=O)O FD1046 [0,0,0,0,1,0|2,0,0]=3 268 B6R0.3 NC[C@H](O)C(=O)O 50049 [0,0,0,0,1,0|2,0,0]=3 269 B6R0.3 NC[C@H](O)C(=O)O C10711 [0,0,0,0,1,0|2,0,0]=3 270 B6R0.3 N[C@@H](CCl)C(=O)O 77992 [0,0,0,0,1,0|2,0,0]=3 271 B6R0.3 N[C@@H](CCl)C(=O)O F11547 [0,0,0,0,1,0|2,0,0]=3 272 B6R0.3 N[C@@H](CCl)C(=O)O FD21123 [0,0,0,0,1,0|2,0,0]=3 273 B6R0.3 N[C@@H](CO)C(=O)O 29580 [0,0,0,0,1,0|2,0,0]=3 274 B6R0.3 N[C@@H](CO)C(=O)O 30744 [0,0,0,0,1,0|2,0,0]=3 275 B6R0.3 N[C@@H](CO)C(=O)O D70822 [0,0,0,0,1,0|2,0,0]=3 276 B6R0.3 N[C@@H](CS)C(=O)O 22868 [0,0,0,0,1,0|2,0,0]=3 277 B6R0.3 N[C@@H](CS)C(=O)O 24506 [0,0,0,0,1,0|2,0,0]=3 278 B6R0.3 N[C@@H](CS)C(=O)O 37900 [0,0,0,0,1,0|2,0,0]=3 279 B6R0.3 N[C@@H](CS)C(=O)O AC8040 [0,0,0,0,1,0|2,0,0]=3 280 B6R0.3 N[C@@H](CS)C(=O)O E72644 [0,0,0,0,1,0|2,0,0]=3 281 B6R0.3 N[C@@H](CS)C(=O)O FD21265 [0,0,0,0,1,0|2,0,0]=3 282 B6R0.3 N[C@@H](CS)C(=O)O FD21267 [0,0,0,0,1,0|2,0,0]=3 283 B6R0.3 N[C@@H](CS)C(=O)O FD21272 [0,0,0,0,1,0|2,0,0]=3 284 B6R0.3 N[C@@H](CS)C(=O)O FD3010 [0,0,0,0,1,0|2,0,0]=3 285 B6R0.3 O=C(Cl)[C@@H](Br)CBr D78346 [0,0,0,0,1,0|3,0,0]=4 286 B6R0.3 O=C(O)C(=O)CBr 21724 [0,0,0,0,1,0|2,0,1]=4 287 B6R0.3 O=C(O)[C@@H](Br)CBr O10565 [0,0,0,0,1,0|2,0,0]=3 288 B6R0.3 O=C(O)[C@@H](Br)CO AB10178 [0,0,0,0,1,0|2,0,0]=3 289 B6R0.3 O=C(O)[C@@H](Cl)CCl D89648 [0,0,0,0,1,0|2,0,0]=3 290 B6R0.3 O=C(O)[C@@H](O)CO A51166 [0,0,0,0,1,0|2,0,0]=3 291 B8R0.9 CC(=O)OC[C@H](C)CBr AB6423 [0,0,0,0,0,1|2,0,0]=3 292 B8R0.9 CC(=O)OC[C@H](O)CCl CS1164 [0,0,0,0,0,1|3,0,0]=4 293 B8R0.9 CCC(=O)CCC(=O)O D93322 [0,0,0,0,0,1|1,0,1]=3 294 B8R0.9 COC(=O)CCC(=O)O 73736 [0,0,0,0,0,1|2,0,1]=4 295 B8R0.9 COC(=O)NCC(=O)O S10575 [0,0,0,0,0,1|2,0,1]=4 296 B8R0.9 NCC(=O)CCC(=O)O 22878 [0,0,0,0,0,1|2,0,1]=4 297 B8R0.9 NCC(=O)NCC(=O)O F17229 [0,0,0,0,0,1|2,0,1]=4 298 B8R0.9 O=C(O)CNC(=O)CCl FD21633 [0,0,0,0,0,1|2,0,1]=4 299 B5R0.1 C#CCC(=O)O F14007 [2,0,0,0,0,0|0,0,2]=4 300 B5R0.1 C=CCC(=O)O H10768 [2,0,0,0,0,0|0,0,2]=4 301 B5R0.1 C=CCN(C)C D89797 [2,0,0,0,0,0|2,0,0]=4 302 B5R0.1 C=CC[C@H](C)O D92157 [2,0,0,0,0,0|2,0,0]=4 303 B5R0.1 CC#CC(=O)O 66664 [2,0,0,0,0,0|0,0,2]=4 304 B5R0.1 CC(=O)CCCl F20480 [2,0,0,0,0,0|2,0,0]=4 305 B5R0.1 CC(=O)CCO 55787 [2,0,0,0,0,0|2,0,0]=4 306 B5R0.1 CC(C)=CC=O 23180 [2,0,0,0,0,0|0,0,2]=4 307 B5R0.1 CC(C)CC#N 30285 [2,0,0,0,0,0|1,0,1]=4 308 B5R0.1 CC(C)CNN 86152 [2,0,0,0,0,0|2,0,0]=4 309 B5R0.1 CC(C)CON H10571 [2,0,0,0,0,0|2,0,0]=4 310 B5R0.1 CCCB(O)O 33060 [2,0,0,0,0,0|1,0,1]=4 311 B5R0.1 CCCC(=N)N W10324 [2,0,0,0,0,0|2,0,0]=4 312 B5R0.1 CCCC(=O)[O-] D84277 [2,0,0,0,0,0|0,0,1]=3 313 B5R0.1 CCCC(N)=O D70204 [2,0,0,0,0,0|1,0,0]=3 314 B5R0.1 CCC[C@H](C)O RB3003 [2,0,0,0,0,0|1,0,1]=4 315 B5R0.1 CCC[C@H](C)O T72186 [2,0,0,0,0,0|1,0,1]=4 316 B5R0.1 CCC[N+](=O)[O-] D97683 [2,0,0,0,0,0|1,0,1]=4 317 B5R0.1 CCNC(C)=O AC2513 [2,0,0,0,0,0|2,0,0]=4 318 B5R0.1 CCNC(N)=O D95291 [2,0,0,0,0,0|2,0,0]=4 319 B5R0.1 CCOC(N)=O F21294 [2,0,0,0,0,0|2,0,0]=4 320 B5R0.1 CCSC(C)=O H11301 [2,0,0,0,0,0|2,0,0]=4 321 B5R0.1 CN(C)CC=O O10521 [2,0,0,0,0,0|1,0,0]=3 322 B5R0.1 CNCC(=O)O 73735 [2,0,0,0,0,0|1,0,0]=3 323 B5R0.1 CNCC(=O)O AC7804 [2,0,0,0,0,0|1,0,0]=3 324 B5R0.1 CNCC(N)=O A11560 [2,0,0,0,0,0|2,0,0]=4 325 B5R0.1 COCC(=O)Cl D78222 [2,0,0,0,0,0|2,0,0]=4 326 B5R0.1 COCC(=O)O D77874 [2,0,0,0,0,0|1,0,0]=3 327 B5R0.1 COCC(C)=O D91400 [2,0,0,0,0,0|2,0,0]=4 328 B5R0.1 COCC(N)=O F20983 [2,0,0,0,0,0|2,0,0]=4 329 B5R0.1 CSCC(=O)O F15988 [2,0,0,0,0,0|1,0,0]=3 330 B5R0.1 CSCC(N)=O 23231 [2,0,0,0,0,0|2,0,0]=4 331 B5R0.1 C[C@H](N)CCO 36141 [2,0,0,0,0,0|1,0,1]=4 332 B5R0.1 C[C@H](N)CCO 36142 [2,0,0,0,0,0|1,0,1]=4 333 B5R0.1 C[C@H](N)CCO F11725 [2,0,0,0,0,0|1,0,1]=4 334 B5R0.1 C[C@H](O)CCO 55765 [2,0,0,0,0,0|1,0,1]=4 335 B5R0.1 C[C@H](O)CCO O10183 [2,0,0,0,0,0|1,0,1]=4 336 B5R0.1 C[NH2+]CC(C)C D91375 [2,0,0,0,0,0|2,0,0]=4 337 B5R0.1 C\C=C\C(=O)O RB8002 [2,0,0,0,0,0|0,0,2]=4 338 B5R0.1 N#CCC(=O)O P20002 [2,0,0,0,0,0|1,0,1]=4 339 B5R0.1 NC(=O)CCBr C16124 [2,0,0,0,0,0|2,0,0]=4 340 B5R0.1 NCCC(N)=O F13534 [2,0,0,0,0,0|2,0,0]=4 341 B5R0.1 NOCC(=O)O H11929 [2,0,0,0,0,0|2,0,0]=4 342 B5R0.1 O=C(Cl)CCBr D88890 [2,0,0,0,0,0|2,0,0]=4 343 B5R0.1 O=C(O)CCBr P17146 [2,0,0,0,0,0|1,0,0]=3 344 B5R0.1 O=C(O)CCF 71324 [2,0,0,0,0,0|1,0,0]=3 345 B5R0.1 O=C(O)CCI D91073 [2,0,0,0,0,0|1,0,0]=3 346 B5R0.1 O=C(O)CCO 77998 [2,0,0,0,0,0|1,0,0]=3 347 B5R0.1 O=C(O)CCS AT21041 [2,0,0,0,0,0|1,0,0]=3 348 B5R0.2 C#CCCCC 75209 [2,0,0,0,0,0|1,0,1]=4 349 B5R0.2 C=CCCCBr 78391 [2,0,0,0,0,0|2,0,0]=4 350 B5R0.2 C=CCCCCl O11411 [2,0,0,0,0,0|2,0,0]=4 351 B5R0.2 C=CCCCN 68255 [2,0,0,0,0,0|2,0,0]=4 352 B5R0.2 C=CCCCN 86153 [2,0,0,0,0,0|2,0,0]=4 353 B5R0.2 C=CCCCO 76184 [2,0,0,0,0,0|2,0,0]=4 354 B5R0.2 CCCCNN F17594 [2,0,0,0,0,0|2,0,0]=4 355 B5R0.2 CCCCON H11431 [2,0,0,0,0,0|2,0,0]=4 356 B5R0.2 CCNCCO 20098 [2,0,0,0,0,0|1,0,1]=4 357 B5R0.2 CC\C=C\C=O 11553 [2,0,0,0,0,0|0,0,2]=4 358 B5R0.2 CNCCCO 36133 [2,0,0,0,0,0|1,0,1]=4 359 B5R0.2 CSCCCO 79218 [2,0,0,0,0,0|1,0,1]=4 360 B5R0.2 C\C=C/CCC D90857 [2,0,0,0,0,0|1,0,1]=4 361 B5R0.2 NCCCCO 51530 [2,0,0,0,0,0|1,0,1]=4 362 B5R0.2 OCCCCBr 54526 [2,0,0,0,0,0|1,0,1]=4 363 B5R0.2 OCCCCCl F11085 [2,0,0,0,0,0|1,0,1]=4 364 B5R0.2 OCCCCI D81265 [2,0,0,0,0,0|1,0,1]=4 365 B5R0.3 C=C[C@@H](O)CC F15421 [2,0,0,0,0,0|1,0,1]=4 366 B5R0.3 CC(CBr)CBr 90917 [2,0,0,0,0,0|2,0,0]=4 367 B5R0.3 CC(CN)CN T72131 [2,0,0,0,0,0|2,0,0]=4 368 B5R0.3 CC(CO)CO D71170 [2,0,0,0,0,0|1,0,0]=3 369 B5R0.3 CCC(=O)CO C75383 [2,0,0,0,0,0|1,0,1]=4 370 B5R0.3 CCC(Br)CC H11324 [2,0,0,0,0,0|1,0,1]=4 371 B5R0.3 CCC(N)CC S12161 [2,0,0,0,0,0|1,0,1]=4 372 B5R0.3 CCN(C)CC D97580 [2,0,0,0,0,0|1,0,1]=4 373 B5R0.3 CC[C@H](Br)CBr D89608 [2,0,0,0,0,0|2,0,0]=4 374 B5R0.3 CC[C@H](C)CBr A10884 [2,0,0,0,0,0|1,0,0]=3 375 B5R0.3 CC[C@H](C)CCl D89411 [2,0,0,0,0,0|1,0,0]=3 376 B5R0.3 CC[C@H](C)CI D80608 [2,0,0,0,0,0|1,0,0]=3 377 B5R0.3 CC[C@H](C)CN F16114 [2,0,0,0,0,0|1,0,0]=3 378 B5R0.3 CC[C@H](C)CO 88664 [2,0,0,0,0,0|0,0,0]=2 379 B5R0.3 CC[C@H](C)CS D91431 [2,0,0,0,0,0|0,1,0]=3 380 B5R0.3 CC[C@H](C)NC D95752 [2,0,0,0,0,0|1,0,1]=4 381 B5R0.3 CC[C@H](C)NN 72197 [2,0,0,0,0,0|2,0,0]=4 382 B5R0.3 CC[C@H](N)CO 23160 [2,0,0,0,0,0|1,0,0]=3 383 B5R0.3 CC[C@H](N)CO D87517 [2,0,0,0,0,0|1,0,0]=3 384 B5R0.3 CC[C@H](N)CO F14569 [2,0,0,0,0,0|1,0,0]=3 385 B5R0.3 CC[C@H](O)CN D97409 [2,0,0,0,0,0|2,0,0]=4 386 B5R0.3 CC[C@H](O)CO C10640 [2,0,0,0,0,0|1,0,0]=3 387 B5R0.3 CC[C@H](O)CO O10222 [2,0,0,0,0,0|1,0,0]=3 388 B5R0.3 CON(C)C=O F11046 [2,0,0,0,0,0|2,0,0]=4 389 B5R0.3 CO[C@@H](C)CN 91004 [2,0,0,0,0,0|2,0,0]=4 390 B5R0.3 CO[C@@H](C)CO 29137 [2,0,0,0,0,0|1,0,0]=3 391 B5R0.3 CO[C@@H](C)CO 35966 [2,0,0,0,0,0|1,0,0]=3 392 B5R0.3 C[C@@H](CN)CO 78445 [2,0,0,0,0,0|1,0,0]=3 393 B5R0.3 C[C@@H](CN)CO AB10326 [2,0,0,0,0,0|1,0,0]=3 394 B5R0.3 NC(CO)CO F10927 [2,0,0,0,0,0|2,0,0]=4 395 B5R0.3 NC[C@H](O)CO 52095 [2,0,0,0,0,0|2,0,0]=4 396 B5R0.3 NC[C@H](O)CO CL4509 [2,0,0,0,0,0|2,0,0]=4 397 B5R0.3 NC[C@H](O)CO H10491 [2,0,0,0,0,0|2,0,0]=4 398 B5R0.3 OCC(O)CO C13300 [2,0,0,0,0,0|2,0,0]=4 399 B5R0.3 OCC(O)CO D92249 [2,0,0,0,0,0|2,0,0]=4 400 B5R0.3 OC[C@H](Cl)CCl D89647 [2,0,0,0,0,0|2,0,0]=4 401 B5R0.3 OC[C@H](O)CBr D84178 [2,0,0,0,0,0|2,0,0]=4 402 B5R0.3 OC[C@H](O)CCl 28070 [2,0,0,0,0,0|2,0,0]=4 403 B5R0.3 OC[C@H](O)CCl 28077 [2,0,0,0,0,0|2,0,0]=4 404 B5R0.3 OC[C@H](O)CS D92320 [2,0,0,0,0,0|2,0,0]=4 405 B5R0.3 OC[C@H](S)CS D89691 [2,0,0,0,0,0|2,0,0]=4 406 B7R0.5 CC(C)[C@@H](N)CCO 29776 [1,1,0,0,0,0|1,0,1]=4 407 B7R0.7 C=CCN(C)CCO D83705 [1,1,0,0,0,0|2,0,0]=4 408 B7R0.7 CCC[C@H](C)CCO T71716 [1,1,0,0,0,0|0,0,1]=3 409 B7R0.7 CCC[C@H](S)CCO D84193 [1,1,0,0,0,0|1,0,1]=4 410 B7R0.10 CCC(S)C(C)CO A10541 [1,1,0,0,0,0|1,0,1]=4 411 B7R0.10 CC[C@@H](C)[C@@H](N)CO AC7563 [1,1,0,0,0,0|0,0,1]=3 412 B7R0.10 CC[C@@H](C)[C@@H](N)CO FD21812 [1,1,0,0,0,0|0,0,1]=3 413 B7R0.11 CC(C)(CO)CCO W19543 [1,1,0,0,0,0|1,0,1]=4 414 B7R0.9 CC(=O)CC(C)(C)C A10213 [1,1,0,0,0,0|1,0,0]=3 415 B7R0.9 CC(=O)CC(C)(C)N 30483 [1,1,0,0,0,0|1,0,0]=3 416 B7R0.9 CC(=O)CC(C)(C)S D95275 [1,1,0,0,0,0|1,0,0]=3 417 B7R0.9 CC(C)(Br)CC(=O)O D84403 [1,1,0,0,0,0|0,0,0]=2 418 B7R0.9 CC(C)(C)CC(=O)Cl P18012 [1,1,0,0,0,0|1,0,0]=3 419 B7R0.9 CC(C)(C)CC(=O)O D78179 [1,1,0,0,0,0|0,0,0]=2 420 B7R0.9 CC(C)(C)OC(N)=O AB3345 [1,1,0,0,0,0|2,0,0]=4 421 B7R0.9 CC(C)(N)CC(=O)O 33076 [1,1,0,0,0,0|0,0,0]=2 422 B7R0.9 CC(C)(O)CC(=O)O A10925 [1,1,0,0,0,0|0,0,0]=2 423 B7R0.9 CC(C)CS(=O)(=O)Cl CK2496 [1,1,0,0,0,0|1,0,1]=4 424 B7R0.9 CS(=O)(=O)CC(=O)O 29030 [1,1,0,0,0,0|2,0,0]=4 425 B7R0.9 C[N+](C)(C)CC(=O)[O-] 70061 [1,1,0,0,0,0|1,0,1]=4 426 B7R0.9 O=C(O)CC(F)(F)F 66732 [1,1,0,0,0,0|2,0,0]=4 427 B7R0.16 CC(C)C(=O)C(=O)O 31009 [1,1,0,0,0,0|0,0,1]=3 428 B7R0.16 CC(C)C(=O)C(=O)[O-] O12076 [1,1,0,0,0,0|0,0,2]=4 429 B7R0.16 CC(C)[C@H](Br)C(=O)O A10761 [1,1,0,0,0,0|0,0,0]=2 430 B7R0.16 CC(C)[C@H](Br)C(=O)O FD1208 [1,1,0,0,0,0|0,0,0]=2 431 B7R0.16 CC(C)[C@H](N)C(=O)O AC7511 [1,1,0,0,0,0|0,0,0]=2 432 B7R0.16 CC(C)[C@H](N)C(N)=O 35750 [1,1,0,0,0,0|1,0,0]=3 433 B7R0.16 CC(C)[C@H](N)C(N)=O F14574 [1,1,0,0,0,0|1,0,0]=3 434 B7R0.16 CC(C)[C@H](O)C(=O)O C10550 [1,1,0,0,0,0|0,0,0]=2 435 B7R0.16 CC(C)[C@H](O)C(=O)O F19720 [1,1,0,0,0,0|0,0,0]=2 436 B7R0.16 CC(C)[C@H](O)C(=O)O S12088 [1,1,0,0,0,0|0,0,0]=2 437 B7R0.16 CC(O)C(N)C(=O)O 39304 [1,1,0,0,0,0|1,0,0]=3 438 B7R0.16 CN(C)C(=O)C(=O)O 70322 [1,1,0,0,0,0|1,0,1]=4 439 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 73726 [1,1,0,0,0,0|1,0,0]=3 440 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O AC7878 [1,1,0,0,0,0|1,0,0]=3 441 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O D95822 [1,1,0,0,0,0|1,0,0]=3 442 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O AC8031 [1,1,0,0,0,0|2,0,0]=4 443 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 20600 [1,1,0,0,0,0|1,0,0]=3 444 B7R0.16 C[C@H](O)[C@H](N)C(=O)O CX1250 [1,1,0,0,0,0|1,0,0]=3 445 B7R0.4 C#CCCCC(=O)O F14123 [1,1,0,0,0,0|0,0,1]=3 446 B7R0.4 C=CCCCC(=O)O D86337 [1,1,0,0,0,0|0,0,1]=3 447 B7R0.4 C=CCNCC(=O)O 54025 [1,1,0,0,0,0|0,0,2]=4 448 B7R0.4 CC(=O)CCCC#N D91224 [1,1,0,0,0,0|1,0,1]=4 449 B7R0.4 CC(=O)CCCCCl D89394 [1,1,0,0,0,0|1,0,0]=3 450 B7R0.4 CC(=O)OCCCCl 22019 [1,1,0,0,0,0|2,0,0]=4 451 B7R0.4 CC(=O)SCCCO D86667 [1,1,0,0,0,0|2,0,0]=4 452 B7R0.4 CCCCCB(O)O 33673 [1,1,0,0,0,0|1,0,1]=4 453 B7R0.4 CCCCCC(=O)[O-] D82015 [1,1,0,0,0,0|0,0,1]=3 454 B7R0.4 CCCCCC(N)=O D89187 [1,1,0,0,0,0|1,0,0]=3 455 B7R0.4 CCCCC[C@H](C)O D83253 [1,1,0,0,0,0|1,0,1]=4 456 B7R0.4 CCCCNC(N)=O D88864 [1,1,0,0,0,0|1,0,0]=3 457 B7R0.4 CCCCNC(N)=S T70321 [1,1,0,0,0,0|1,1,0]=4 458 B7R0.4 CCCCOC(=S)[S-] D82014 [1,1,0,0,0,0|0,2,0]=4 459 B7R0.4 CCCCOC(N)=O D89279 [1,1,0,0,0,0|1,0,0]=3 460 B7R0.4 CCCCSC(C)=O 79049 [1,1,0,0,0,0|1,0,0]=3 461 B7R0.4 CCC\C=C\C(=O)O C10700 [1,1,0,0,0,0|0,0,1]=3 462 B7R0.4 CCC\C=C\C(C)=O F17581 [1,1,0,0,0,0|1,0,1]=4 463 B7R0.4 CCO\C=C\C(=O)O 30211 [1,1,0,0,0,0|0,0,2]=4 464 B7R0.4 CC\C=C\CC(=O)O D82088 [1,1,0,0,0,0|0,0,1]=3 465 B7R0.4 CNCCCC(=O)O 20515 [1,1,0,0,0,0|0,0,0]=2 466 B7R0.4 CNCCCC(=O)O AB7427 [1,1,0,0,0,0|0,0,0]=2 467 B7R0.4 N#CCCCC(=O)O RB3314 [1,1,0,0,0,0|0,0,1]=3 468 B7R0.4 NC(=O)COCCCl F15040 [1,1,0,0,0,0|2,0,0]=4 469 B7R0.4 NCCCCC(=O)O 76219 [1,1,0,0,0,0|0,0,0]=2 470 B7R0.4 NCCCCC(=O)O D78140 [1,1,0,0,0,0|0,0,0]=2 471 B7R0.4 NCCOCC(=O)O AT23391 [1,1,0,0,0,0|1,0,0]=3 472 B7R0.4 O=C(Cl)CCCCBr H11319 [1,1,0,0,0,0|1,0,0]=3 473 B7R0.4 O=C(Cl)CCCCCl D89459 [1,1,0,0,0,0|1,0,0]=3 474 B7R0.4 O=C(Cl)OCCCCl D89474 [1,1,0,0,0,0|2,0,0]=4 475 B7R0.4 O=C(O)CCCCBr 76255 [1,1,0,0,0,0|0,0,0]=2 476 B7R0.4 O=C(O)CCCCCl C10667 [1,1,0,0,0,0|0,0,0]=2 477 B7R0.4 O=C(O)CNCCO AB10154 [1,1,0,0,0,0|1,0,0]=3 478 B7R0.4 O=C(O)COCCCl 29961 [1,1,0,0,0,0|1,0,0]=3 479 B7R0.4 O=C([O-])CCCCO F13839 [1,1,0,0,0,0|0,0,1]=3 480 B7R0.6 C=C(C)CCC(=O)O 80208 [1,1,0,0,0,0|0,0,1]=3 481 B7R0.6 CC(=O)CCC(=O)O D70802 [1,1,0,0,0,0|0,0,1]=3 482 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [1,1,0,0,0,0|0,0,2]=4 483 B7R0.6 CC(=O)CCC(C)=O D71099 [1,1,0,0,0,0|1,0,1]=4 484 B7R0.6 CC(=O)CCN(C)C D82201 [1,1,0,0,0,0|2,0,0]=4 485 B7R0.6 CC(=O)NCC(=O)O AC8343 [1,1,0,0,0,0|1,0,1]=4 486 B7R0.6 CC(=O)OCC(=O)O D81772 [1,1,0,0,0,0|1,0,1]=4 487 B7R0.6 CC(=O)SCC(=O)O H12044 [1,1,0,0,0,0|1,0,1]=4 488 B7R0.6 CC(C)CCB(O)O D70604 [1,1,0,0,0,0|1,0,1]=4 489 B7R0.6 CC(C)CCC(=O)O 28835 [1,1,0,0,0,0|0,0,0]=2 490 B7R0.6 CC(C)CC[C@H](C)O D91520 [1,1,0,0,0,0|1,0,1]=4 491 B7R0.6 CC(C)\C=C\C(=O)O D91297 [1,1,0,0,0,0|0,0,2]=4 492 B7R0.6 CC(O)CCC(C)O F17534 [1,1,0,0,0,0|1,0,1]=4 493 B7R0.6 CN(C)CCC(=O)O 30383 [1,1,0,0,0,0|1,0,0]=3 494 B7R0.6 CN(C)CCC(=O)O 35949 [1,1,0,0,0,0|1,0,0]=3 495 B7R0.6 C[C@H](O)CC[C@H](C)O T71918 [1,1,0,0,0,0|1,0,1]=4 496 B7R0.6 C[S+](C)CCC(=O)O 74954 [1,1,0,0,0,0|1,0,0]=3 497 B7R0.6 O=C(O)CCC(=O)O AB7710 [1,1,0,0,0,0|1,0,1]=4 498 B7R0.6 O=C(O)CCC(=O)O D80729 [1,1,0,0,0,0|1,0,1]=4 499 B7R0.6 O=C(O)CC[N+](=O)[O-] F17743 [1,1,0,0,0,0|2,0,0]=4 500 B7R0.8 CCCCC(C)(C)O D91354 [1,1,0,0,0,0|1,0,1]=4 501 B7R0.8 CCCCS(=O)(=O)Cl D88706 [1,1,0,0,0,0|1,0,1]=4 502 B7R0.8 CCCCS(=O)(=O)[O-] F10017 [1,1,0,0,0,0|1,0,1]=4 503 B7R0.8 NCCCP(=O)(O)O 24632 [1,1,0,0,0,0|2,0,0]=4 504 B7R0.8 NCCCS(=O)(=O)O 28770 [1,1,0,0,0,0|2,0,0]=4 505 B7R0.8 O=S(=O)(O)CCCBr D88846 [1,1,0,0,0,0|2,0,0]=4 506 B7R0.13 C#CC(C)(C)C(=O)O 80217 [0,1,0,0,1,0|0,0,2]=4 507 B7R0.13 CC(C)(CCl)C(=O)O D84180 [0,1,0,0,1,0|1,0,0]=3 508 B7R0.13 CC(C)(CF)C(=O)O FD10572 [0,1,0,0,1,0|1,0,0]=3 509 B7R0.13 CC(C)(CN)C(=O)O 32394 [0,1,0,0,1,0|1,0,0]=3 510 B7R0.13 CC(C)(CN)C(N)=O 51122 [0,1,0,0,1,0|2,0,0]=4 511 B7R0.13 CC(C)(CO)C(=O)O AC7895 [0,1,0,0,1,0|1,0,0]=3 512 B7R0.13 CCC(C)(C)C(=O)Cl A10688 [0,1,0,0,1,0|1,0,0]=3 513 B7R0.13 CCC(C)(C)C(=O)O 28824 [0,1,0,0,1,0|0,0,0]=2 514 B7R0.13 CCC(F)(F)C(=O)O C90211 [0,1,0,0,1,0|1,0,0]=3 515 B7R0.13 CC[C@](C)(N)C(=O)O 28050 [0,1,0,0,1,0|0,0,0]=2 516 B7R0.13 CC[C@](C)(N)C(=O)O F12358 [0,1,0,0,1,0|0,0,0]=2 517 B7R0.13 CC[C@](C)(O)C(=O)O W11991 [0,1,0,0,1,0|0,0,0]=2 518 B7R0.13 CNC(C)(C)C(=O)O T72178 [0,1,0,0,1,0|1,0,0]=3 519 B7R0.13 COC(C)(C)C(=O)O 28124 [0,1,0,0,1,0|1,0,0]=3 520 B7R0.13 C[C@](O)(CBr)C(=O)O 24569 [0,1,0,0,1,0|1,0,0]=3 521 B7R0.15 CCC(CC)C(=O)[O-] RB3137 [0,1,0,0,1,0|0,0,1]=3 522 B7R0.15 CCC(CC)C(C)=O N12324 [0,1,0,0,1,0|1,0,0]=3 523 B7R0.15 CCN(CC)C(C)=O H11276 [0,1,0,0,1,0|2,0,0]=4 524 B7R0.15 CCN(CC)C(N)=O D89884 [0,1,0,0,1,0|2,0,0]=4 525 B7R0.15 CN[C@@H](CO)C(=O)O D97539 [0,1,0,0,1,0|1,0,0]=3 526 B7R0.15 O=C(O)C(CBr)CBr S10906 [0,1,0,0,1,0|1,0,0]=3 527 B9R0.7 CC(=O)N(C)CCC(=O)O W18893 [0,1,0,0,0,1|1,0,1]=4 528 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O T71598 [0,1,0,0,0,1|1,0,1]=4 529 B9R0.7 C[C@H](N)C(=O)NCC(=O)O T70131 [0,1,0,0,0,1|1,0,1]=4 530 B9R0.24 CCC(=O)CCC(=O)OC D92982 [0,1,0,0,0,1|1,0,1]=4 531 B9R0.43 CCN(CC)CCC(=O)O 79793 [0,1,0,0,0,1|1,0,0]=3 532 B9R0.43 CC[C@@H](COC(C)=O)OC D88464 [0,1,0,0,0,1|1,0,0]=3 533 B9R0.43 COC(CNC(C)=O)OC AR3455 [0,1,0,0,0,1|2,0,0]=4 534 B9R0.48 CCOC(=O)CCC(=O)O O11227 [0,1,0,0,0,1|1,0,1]=4 535 B9R0.27 CCC(=O)[C@H](C)C(=O)OC 20588 [0,2,0,0,0,0|1,0,1]=4 536 B9R0.27 CCC(=O)[C@H](F)C(=O)OC O11876 [0,2,0,0,0,0|1,0,1]=4 537 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC FD21803 [0,2,0,0,0,0|0,0,0]=2 538 B9R0.79 CC(C(=O)O)C(N)C(=O)O D83126 [0,2,0,0,0,0|1,0,1]=4 539 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O D97437 [0,2,0,0,0,0|0,0,0]=2 540 B9R0.79 C[C@H](C(=O)O)[C@@H](C)C(=O)O W13396 [0,2,0,0,0,0|1,0,1]=4 541 B9R0.4 CCCC[C@H](N)CC(=O)O 29775 [0,2,0,0,0,0|1,0,0]=3 542 B9R0.34 CCCC(=O)CC(=O)OC F16755 [0,2,0,0,0,0|1,0,1]=4 543 B9R0.34 CCOC(=O)CC(=O)CC 28527 [0,2,0,0,0,0|1,0,1]=4 544 B9R0.34 CCOC(=O)C[C@H](O)CCl 23033 [0,2,0,0,0,0|2,0,0]=4 545 B9R0.34 CCOC(=O)C[C@H](O)CCl 23075 [0,2,0,0,0,0|2,0,0]=4 546 B9R0.34 COCC(=O)CC(=O)OC 76660 [0,2,0,0,0,0|1,0,1]=4 547 B9R0.53 CC(=O)C[C@@H](C)CC(C)C D95694 [0,2,0,0,0,0|1,0,0]=3 548 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52004 [0,2,0,0,0,0|1,0,0]=3 549 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52005 [0,2,0,0,0,0|1,0,0]=3 550 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52006 [0,2,0,0,0,0|1,0,0]=3 551 B9R0.53 CC(CC(=O)O)CC(=O)O 69331 [0,2,0,0,0,0|0,0,1]=3 552 B9R0.53 CN(CC(=O)O)CC(=O)O 50927 [0,2,0,0,0,0|1,0,1]=4 553 B9R0.26 CCN(CC)CC(=O)OC D89857 [0,2,0,0,0,0|1,0,0]=3 554 B9R0.26 COC(=O)CC(OC)OC 39410 [0,2,0,0,0,0|1,0,0]=3 555 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O AC2467 [0,2,0,0,0,0|1,0,1]=4 556 B9R0.22 C=CC(C)(C)CC(=O)OC F15429 [0,2,0,0,0,0|0,0,2]=4 557 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 56506 [0,2,0,0,0,0|1,0,0]=3 558 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 56507 [0,2,0,0,0,0|1,0,0]=3 559 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 56508 [0,2,0,0,0,0|1,0,0]=3 560 B9R0.10 O=C(O)C[C@H](O)C(F)(F)F A12902 [0,2,0,0,0,0|2,0,0]=4 561 B9R0.11 CC(C)(CC(=O)O)C(=O)O O10560 [0,2,0,0,0,0|1,0,1]=4 562 B7R1.1 CN[C@H]1CCOC1 P10528 [1,0,0,1,0,0|1,0,1]=4 563 B7R1.1 CN[C@H]1CCOC1 P10858 [1,0,0,1,0,0|1,0,1]=4 564 B7R1.1 IC[C@H]1CCOC1 P10359 [1,0,0,1,0,0|1,0,1]=4 565 B7R1.1 NC[C@H]1CCOC1 37315 [1,0,0,1,0,0|1,0,1]=4 566 B7R1.1 NC[C@H]1CCOC1 SC2551 [1,0,0,1,0,0|1,0,1]=4 567 B7R1.1 OCC1CC=CC1 23897 [1,0,0,1,0,0|2,0,0]=4 568 B7R1.1 OC[C@H]1CCOC1 83670 [1,0,0,1,0,0|1,0,1]=4 569 B7R1.2 CC1=CC(=O)CC1 H10654 [1,0,0,1,0,0|0,0,2]=4 570 B7R1.2 CN1CC[C@H](O)C1 62204 [1,0,0,1,0,0|1,0,1]=4 571 B7R1.2 CN1CC[C@H](O)C1 62205 [1,0,0,1,0,0|1,0,1]=4 572 B7R1.2 CN1CC[C@H](O)C1 62206 [1,0,0,1,0,0|1,0,1]=4 573 B7R1.2 C[C@@H]1CNC(=O)C1 P10078 [1,0,0,1,0,0|1,0,0]=3 574 B7R1.2 C[C@H]1CCC(=O)C1 F10505 [1,0,0,1,0,0|0,0,0]=2 575 B7R1.2 C[C@H]1CCC(=O)N1 D72848 [1,0,0,1,0,0|1,0,0]=3 576 B7R1.2 C[C@H]1CCC(=O)O1 P20539 [1,0,0,1,0,0|1,0,0]=3 577 B7R1.2 C[C@H]1COC(=O)O1 28658 [1,0,0,1,0,0|2,0,0]=4 578 B7R1.2 N[C@@H]1CNC(=O)C1 38799 [1,0,0,1,0,0|2,0,0]=4 579 B7R1.2 N[C@@H]1CNC(=O)C1 SC5061 [1,0,0,1,0,0|2,0,0]=4 580 B7R1.2 N[C@@H]1COC(=O)C1 FD1172 [1,0,0,1,0,0|2,0,0]=4 581 B7R1.2 O=C1CCC(=O)C1 23085 [1,0,0,1,0,0|1,0,1]=4 582 B7R1.2 O=C1C[C@H](O)CN1 26280 [1,0,0,1,0,0|2,0,0]=4 583 B7R1.2 O=C1C[C@H](O)CN1 62393 [1,0,0,1,0,0|2,0,0]=4 584 B7R1.2 O=C1C[C@H](O)CN1 62394 [1,0,0,1,0,0|2,0,0]=4 585 B7R1.2 O=C1C[C@H](O)CO1 H11711 [1,0,0,1,0,0|2,0,0]=4 586 B7R1.2 OC1CCC(O)C1 P10003 [1,0,0,1,0,0|1,0,1]=4 587 B7R1.3 BrC1CCOCC1 34656 [1,0,0,1,0,0|1,0,1]=4 588 B7R1.3 CN1CCOCC1 AB7556 [1,0,0,1,0,0|1,0,1]=4 589 B7R1.3 C[C@H]1CCCNC1 79119 [1,0,0,1,0,0|2,0,0]=4 590 B7R1.3 C[C@H]1CCCNC1 N10739 [1,0,0,1,0,0|2,0,0]=4 591 B7R1.3 ClC1CCOCC1 F17652 [1,0,0,1,0,0|1,0,1]=4 592 B7R1.3 IC1CCOCC1 25900 [1,0,0,1,0,0|1,0,1]=4 593 B7R1.3 NC1CCOCC1 66544 [1,0,0,1,0,0|1,0,1]=4 594 B7R1.3 NC1CCOCC1 83442 [1,0,0,1,0,0|1,0,1]=4 595 B7R1.3 NC1CCOCC1 D95622 [1,0,0,1,0,0|1,0,1]=4 596 B7R1.3 OC1CCOCC1 67293 [1,0,0,1,0,0|1,0,1]=4 597 B7R1.3 O[C@@H]1CC=CCC1 D83542 [1,0,0,1,0,0|2,0,0]=4 598 B7R1.4 CC1OCCC1S AT13652 [1,0,0,1,0,0|1,0,1]=4 599 B7R1.6 NNCC1CCC1 D93648 [1,0,0,1,0,0|2,0,0]=4 600 B7R1.10 CCN1CC(O)C1 32510 [1,0,0,1,0,0|1,0,1]=4 601 B7R1.10 CCN1CC(O)C1 P11466 [1,0,0,1,0,0|1,0,1]=4 602 B7R1.10 N#CC1CC(=O)C1 84170 [1,0,0,1,0,0|1,0,1]=4 603 B7R1.10 NCC1CC(=O)C1 38380 [1,0,0,1,0,0|1,0,0]=3 604 B7R1.10 NC[C@H]1C[C@@H](O)C1 37658 [1,0,0,1,0,0|1,0,1]=4 605 B7R1.10 O=C1CC(CO)C1 P11065 [1,0,0,1,0,0|1,0,0]=3 606 B7R1.12 O=C(O)C1CC1F CS2163 [1,0,0,1,0,0|1,0,0]=3 607 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1221 [1,0,0,1,0,0|1,0,0]=3 608 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS1224 [1,0,0,1,0,0|1,0,0]=3 609 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS2019 [1,0,0,1,0,0|1,0,0]=3 610 B7R1.12 O=C(O)[C@H]1C[C@@H]1F CS1503 [1,0,0,1,0,0|1,0,0]=3 611 B7R1.20 O=C(O)CC1CC1 CL4520 [1,0,0,1,0,0|0,0,0]=2 612 B7R1.14 CC1(O)CCCC1 35177 [1,0,0,1,0,0|1,0,1]=4 613 B7R1.14 N=S1(=O)CCCC1 W16224 [1,0,0,1,0,0|2,0,0]=4 614 B7R1.14 O=S1(=O)CCCC1 D78046 [1,0,0,1,0,0|1,0,1]=4 615 B7R1.18 CC(=O)C1CCC1 P15299 [1,0,0,1,0,0|1,0,0]=3 616 B7R1.18 C[C@H](O)C1CCC1 24983 [1,0,0,1,0,0|1,0,1]=4 617 B7R1.18 C[C@H](O)C1CCC1 P18048 [1,0,0,1,0,0|1,0,1]=4 618 B7R1.18 N=C(N)C1CCC1 29597 [1,0,0,1,0,0|2,0,0]=4 619 B7R1.18 NC(=O)C1CNC1 27669 [1,0,0,1,0,0|2,0,0]=4 620 B7R1.18 NC(=O)C1CNC1 37074 [1,0,0,1,0,0|2,0,0]=4 621 B7R1.18 O=C(Cl)C1CCC1 D87747 [1,0,0,1,0,0|1,0,0]=3 622 B7R1.18 O=C(O)C1CCC1 59526 [1,0,0,1,0,0|0,0,0]=2 623 B7R1.18 O=C(O)C1CNC1 56245 [1,0,0,1,0,0|1,0,0]=3 624 B7R1.18 O=C(O)C1CNC1 67857 [1,0,0,1,0,0|1,0,0]=3 625 B7R1.18 O=C(O)[C@@H]1CCN1 20950 [1,0,0,1,0,0|1,0,0]=3 626 B7R1.18 O=C(O)[C@@H]1CCN1 20951 [1,0,0,1,0,0|1,0,0]=3 627 B7R1.18 O=C(O)[C@@H]1CCN1 24715 [1,0,0,1,0,0|1,0,0]=3 628 B7R1.18 O=C(O)[C@@H]1CCN1 57406 [1,0,0,1,0,0|1,0,0]=3 629 B7R1.18 O=C(O)[C@@H]1CCN1 66104 [1,0,0,1,0,0|1,0,0]=3 630 B7R1.18 OB(O)C1CCC1 35984 [1,0,0,1,0,0|1,0,1]=4 631 B7R1.19 CC1(C(=O)Cl)CC1 P11176 [0,0,0,1,1,0|1,0,0]=3 632 B7R1.19 CC1(C(=O)O)CC1 37829 [0,0,0,1,1,0|0,0,0]=2 633 B7R1.19 CC1(C(N)=O)CC1 F52103 [0,0,0,1,1,0|1,0,0]=3 634 B7R1.19 NC1(C(=O)O)CC1 50766 [0,0,0,1,1,0|1,0,0]=3 635 B7R1.19 NC1(C(=O)O)CC1 83039 [0,0,0,1,1,0|1,0,0]=3 636 B7R1.19 O=C(O)C1(Br)CC1 Y10428 [0,0,0,1,1,0|1,0,0]=3 637 B7R1.19 O=C(O)C1(F)CC1 CS1878 [0,0,0,1,1,0|1,0,0]=3 638 B7R1.19 O=C(O)C1(O)CC1 90643 [0,0,0,1,1,0|1,0,0]=3 639 B9R1.1 CCC1CCC(=O)CC1 N10368 [0,0,0,1,0,1|1,0,0]=3 640 B9R1.1 CCC1CCC(O)CC1 D71246 [0,0,0,1,0,1|1,0,1]=4 641 B9R1.1 CCN1CCC(=O)CC1 77862 [0,0,0,1,0,1|2,0,0]=4 642 B9R1.1 COC1CCC(=O)CC1 23774 [0,0,0,1,0,1|2,0,0]=4 643 B9R1.1 O=C1CCC(CO)CC1 28378 [0,0,0,1,0,1|2,0,0]=4 644 B9R1.35 CC(=O)N1CC[C@H](N)C1 30699 [0,0,0,1,0,1|2,0,0]=4 645 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3001 [0,0,0,1,0,1|2,0,0]=4 646 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3002 [0,0,0,1,0,1|2,0,0]=4 647 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3003 [0,0,0,1,0,1|2,0,0]=4 648 B9R1.35 CN1CC[C@H](C(=O)O)C1 25139 [0,0,0,1,0,1|1,0,0]=3 649 B9R1.35 CN1CC[C@H](C(=O)O)C1 28355 [0,0,0,1,0,1|1,0,0]=3 650 B9R1.35 CN1CC[C@H](C(=O)O)C1 38444 [0,0,0,1,0,1|1,0,0]=3 651 B9R1.35 NC1CCC(C(=O)O)C1 31351 [0,0,0,1,0,1|1,0,0]=3 652 B9R1.35 NC1CCC(C(=O)O)C1 38978 [0,0,0,1,0,1|1,0,0]=3 653 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 73672 [0,0,0,1,0,1|1,0,0]=3 654 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 F16405 [0,0,0,1,0,1|1,0,0]=3 655 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 61228 [0,0,0,1,0,1|2,0,0]=4 656 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 BL003740 [0,0,0,1,0,1|2,0,0]=4 657 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 62349 [0,0,0,1,0,1|2,0,0]=4 658 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 62350 [0,0,0,1,0,1|2,0,0]=4 659 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 62351 [0,0,0,1,0,1|2,0,0]=4 660 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P17905 [0,0,0,1,0,1|2,0,0]=4 661 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 28866 [0,0,0,1,0,1|2,0,0]=4 662 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 37923 [0,0,0,1,0,1|2,0,0]=4 663 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62301 [0,0,0,1,0,1|2,0,0]=4 664 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62310 [0,0,0,1,0,1|2,0,0]=4 665 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62487 [0,0,0,1,0,1|2,0,0]=4 666 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62488 [0,0,0,1,0,1|2,0,0]=4 667 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 36689 [0,0,0,1,0,1|1,0,1]=4 668 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 D77751 [0,0,0,1,0,1|1,0,1]=4 669 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P17107 [0,0,0,1,0,1|1,0,1]=4 670 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 60501 [0,0,0,1,0,1|1,0,1]=4 671 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 78331 [0,0,0,1,0,1|1,0,1]=4 672 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 86330 [0,0,0,1,0,1|1,0,1]=4 673 B9R1.35 O=C1CC[C@H](C(=O)O)C1 24489 [0,0,0,1,0,1|1,0,1]=4 674 B9R1.35 O=C1CC[C@H](C(=O)O)C1 P12600 [0,0,0,1,0,1|1,0,1]=4 675 B9R1.35 O=C1CC[C@H](C(=O)O)C1 P12601 [0,0,0,1,0,1|1,0,1]=4 676 B9R1.49 CN1CCCC(=O)CC1 34283 [0,0,0,1,0,1|2,0,0]=4 677 B9R1.49 CN1CCNC(=O)CC1 64338 [0,0,0,1,0,1|2,0,0]=4 678 B9R1.69 CC1CCC(=O)CC1C 90794 [0,0,0,1,0,1|1,0,0]=3 679 B9R1.3 CC1CCCC(O)C1C C72857 [0,1,0,1,0,0|1,0,1]=4 680 B9R1.37 CC1=C(O)C(=O)O[C@H]1C D82247 [0,1,0,1,0,0|0,0,2]=4 681 B9R1.37 CC1CC(=O)C(=O)C1C D81912 [0,1,0,1,0,0|0,0,1]=3 682 B9R1.41 CC1CCCC1C(=O)O 33416 [0,1,0,1,0,0|0,0,0]=2 683 B9R1.41 CN1CCC[C@H]1C(=O)O 28869 [0,1,0,1,0,0|1,0,0]=3 684 B9R1.41 CN1CCC[C@H]1C(=O)O 32214 [0,1,0,1,0,0|1,0,0]=3 685 B9R1.41 CN1CCC[C@H]1C(=O)O 32659 [0,1,0,1,0,0|1,0,0]=3 686 B9R1.41 CN1CCC[C@H]1C(=O)O 35836 [0,1,0,1,0,0|1,0,0]=3 687 B9R1.41 CN1CCC[C@H]1C(=O)O 74862 [0,1,0,1,0,0|1,0,0]=3 688 B9R1.41 CN1CCC[C@H]1C(=O)O 93283 [0,1,0,1,0,0|1,0,0]=3 689 B9R1.41 CN1CCC[C@H]1C(N)=O D83037 [0,1,0,1,0,0|2,0,0]=4 690 B9R1.41 CN1CCC[C@H]1C(N)=O P20756 [0,1,0,1,0,0|2,0,0]=4 691 B9R1.41 NC1CCCC1C(=O)O D94461 [0,1,0,1,0,0|1,0,0]=3 692 B9R1.41 O=C(O)[C@@H]1CCNC1=O P11852 [0,1,0,1,0,0|1,0,1]=4 693 B9R1.110 N[C@H](C(=O)O)C1CCC1 67424 [0,1,0,1,0,0|0,0,0]=2 694 B9R1.7 CCCC1=CC(=O)OC1 E70333 [0,1,0,1,0,0|0,0,2]=4 695 B9R1.7 CCC[C@@H]1CNC(=O)C1 W17994 [0,1,0,1,0,0|1,0,0]=3 696 B9R1.7 CCC[C@H]1CCC(=O)O1 D90888 [0,1,0,1,0,0|2,0,0]=4 697 B9R1.13 CC(=O)NC1CCCC1 20635 [0,1,0,1,0,0|2,0,0]=4 698 B9R1.13 CC(=O)N[C@H]1CCNC1 50520 [0,1,0,1,0,0|2,0,0]=4 699 B9R1.13 CC(=O)N[C@H]1CCNC1 P16272 [0,1,0,1,0,0|2,0,0]=4 700 B9R1.13 O=C(Cl)OC1CCCC1 35687 [0,1,0,1,0,0|2,0,0]=4 701 B9R1.13 O=C(O)CC1CCCC1 70862 [0,1,0,1,0,0|0,0,0]=2 702 B9R1.13 O=C(O)CN1CCCC1 71481 [0,1,0,1,0,0|1,0,0]=3 703 B9R1.13 O=C(O)CN1CCCC1 F21166 [0,1,0,1,0,0|1,0,0]=3 704 B9R1.13 O=C(O)C[C@H]1CCCN1 22918 [0,1,0,1,0,0|0,0,0]=2 705 B9R1.13 O=C(O)C[C@H]1CCCN1 62961 [0,1,0,1,0,0|0,0,0]=2 706 B9R1.13 O=C(O)C[C@H]1CCNC1 37360 [0,1,0,1,0,0|0,0,0]=2 707 B9R1.13 O=C(O)C[C@H]1CCNC1 50101 [0,1,0,1,0,0|0,0,0]=2 708 B9R1.13 O=C(O)C[C@H]1CCNC1 65588 [0,1,0,1,0,0|0,0,0]=2 709 B9R1.13 O=C(O)C[C@H]1CCOC1 25150 [0,1,0,1,0,0|0,0,0]=2 710 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 P19126 [0,1,0,1,0,0|1,0,0]=3 711 B9R1.34 CC1CC(=O)CC(=O)C1 76314 [0,1,0,1,0,0|1,0,1]=4 712 B9R1.34 CC1CC(=O)CC(C)C1 D89827 [0,1,0,1,0,0|1,0,0]=3 713 B9R1.34 CC1CC(=O)OC(=O)C1 D79206 [0,1,0,1,0,0|0,0,1]=3 714 B9R1.34 CC1CC(C)CC(O)C1 D89705 [0,1,0,1,0,0|1,0,1]=4 715 B9R1.34 CN1CC(=O)OC(=O)C1 D93073 [0,1,0,1,0,0|1,0,1]=4 716 B9R1.38 CC1(C)CC(=O)OC1=O O10903 [0,1,0,1,0,0|1,0,1]=4 717 B9R1.66 CC1(C)CC(=O)CCN1 90148 [0,1,0,1,0,0|2,0,0]=4 718 B9R1.66 CC1(C)CC(=O)CCO1 58123 [0,1,0,1,0,0|2,0,0]=4 719 B9R1.66 CC1(C)CCCC(=O)C1 F14897 [0,1,0,1,0,0|1,0,0]=3 720 B9R1.66 C[C@]1(O)CCOC(=O)C1 C76125 [0,1,0,1,0,0|0,0,0]=2 721 B9R1.137 N[C@@H](CC(=O)O)C1CC1 31363 [0,1,0,1,0,0|1,0,0]=3 722 B9R1.2 CNC1CCCC(O)C1 AB7429 [0,1,0,1,0,0|1,0,1]=4 723 B9R1.2 NCC1CCCC(O)C1 31886 [0,1,0,1,0,0|1,0,1]=4 724 B9R1.23 CN1C[C@@H](CO)CC1=O P17084 [0,1,0,1,0,0|2,0,0]=4 725 B9R1.79 COC(=O)CC1CNC1 37323 [0,1,0,1,0,0|1,0,0]=3 726 B9R1.79 NCC(=O)NC1CCC1 AB1052 [0,1,0,1,0,0|2,0,0]=4 727 B9R2.25 O=C1OC(=O)C2CC12 35444 [0,0,0,2,0,0|1,0,1]=4 728 B9R2.109 O=C1CCCC2OC12 AB10163 [0,0,0,2,0,0|2,0,0]=4 729 B9R2.138 OC1CC2(CCC2)C1 P16299 [0,0,0,2,0,0|1,0,1]=4 730 B5R0.5 CC(=O)N(C)C D88939 [1,0,0,0,1,0|2,0,0]=4 731 B5R0.5 CC(=O)[C@H](C)Br AT12822 [1,0,0,0,1,0|2,0,0]=4 732 B5R0.5 CC(=O)[C@H](C)S D91540 [1,0,0,0,1,0|2,0,0]=4 733 B5R0.5 CC(C)B(O)O 33150 [1,0,0,0,1,0|1,0,1]=4 734 B5R0.5 CC(C)C(=N)N 73979 [1,0,0,0,1,0|2,0,0]=4 735 B5R0.5 CC(C)C(=O)[O-] D91080 [1,0,0,0,1,0|0,0,1]=3 736 B5R0.5 CC(C)C(N)=O 28439 [1,0,0,0,1,0|1,0,0]=3 737 B5R0.5 CC(C)C(N)=S 80829 [1,0,0,0,1,0|1,1,0]=4 738 B5R0.5 CC(C)[N+](=O)[O-] D95323 [1,0,0,0,1,0|1,0,1]=4 739 B5R0.5 CC(O)C(=O)[O-] F16480 [1,0,0,0,1,0|1,0,1]=4 740 B5R0.5 CN(C)C(N)=O D89723 [1,0,0,0,1,0|2,0,0]=4 741 B5R0.5 C[C@H](Br)C(=O)Br 13146 [1,0,0,0,1,0|2,0,0]=4 742 B5R0.5 C[C@H](Br)C(=O)Cl D89048 [1,0,0,0,1,0|2,0,0]=4 743 B5R0.5 C[C@H](Br)C(=O)O 70715 [1,0,0,0,1,0|1,0,0]=3 744 B5R0.5 C[C@H](Br)C(=O)O H10882 [1,0,0,0,1,0|1,0,0]=3 745 B5R0.5 C[C@H](Br)C(N)=O D71122 [1,0,0,0,1,0|2,0,0]=4 746 B5R0.5 C[C@H](Cl)C(=O)Cl W13261 [1,0,0,0,1,0|2,0,0]=4 747 B5R0.5 C[C@H](Cl)C(=O)O 36674 [1,0,0,0,1,0|1,0,0]=3 748 B5R0.5 C[C@H](Cl)C(=O)O F16436 [1,0,0,0,1,0|1,0,0]=3 749 B5R0.5 C[C@H](F)C(=O)O N12158 [1,0,0,0,1,0|1,0,0]=3 750 B5R0.5 C[C@H](N)C(=O)O 30773 [1,0,0,0,1,0|1,0,0]=3 751 B5R0.5 C[C@H](N)C(=O)O C75806 [1,0,0,0,1,0|1,0,0]=3 752 B5R0.5 C[C@H](N)C(=O)O D72543 [1,0,0,0,1,0|1,0,0]=3 753 B5R0.5 C[C@H](N)C(=O)O D84362 [1,0,0,0,1,0|1,0,0]=3 754 B5R0.5 C[C@H](N)C(N)=O 23091 [1,0,0,0,1,0|2,0,0]=4 755 B5R0.5 C[C@H](N)C(N)=O 30751 [1,0,0,0,1,0|2,0,0]=4 756 B5R0.5 C[C@H](N)C(N)=O 30913 [1,0,0,0,1,0|2,0,0]=4 757 B5R0.5 C[C@H](N)C(N)=O 34538 [1,0,0,0,1,0|2,0,0]=4 758 B5R0.5 C[C@H](O)C(=O)O D71144 [1,0,0,0,1,0|1,0,0]=3 759 B5R0.5 C[C@H](O)C(=O)O F14892 [1,0,0,0,1,0|1,0,0]=3 760 B5R0.5 C[C@H](O)C(=O)[O-] D91256 [1,0,0,0,1,0|1,0,1]=4 761 B5R0.5 C[C@H](O)C(=O)[O-] H11285 [1,0,0,0,1,0|1,0,1]=4 762 B5R0.5 C[C@H](O)C(=O)[O-] H12049 [1,0,0,0,1,0|1,0,1]=4 763 B5R0.5 C[C@H](O)C(N)=O AC1144 [1,0,0,0,1,0|2,0,0]=4 764 B5R0.5 O=C(O)C(F)F FD2068 [1,0,0,0,1,0|2,0,0]=4 765 B5R0.5 O=C(O)[C@@H](F)Br AC1541 [1,0,0,0,1,0|2,0,0]=4