0 B7R0.6 C(#CC(=O)O)C(=O)O A18736 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 C(=C/C(=O)O)/C(=O)O A14596 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.6 C(=C\C(=O)Cl)/C(=O)Cl A14540 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.6 C(=C\C(=O)N)/C(=O)N B25200 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.6 C(=C\C(=O)O)/C(=O)O A10976 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.6 C(=C\C(=O)O)/C(=O)O B25440 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.6 C(=C\C(=O)[O-])/C(=O)O B24683 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 C(=C\C(=O)[O-])/C(=O)[O-] A11276 [0,0,0,0,0,0|1,0,3]=4 8 B7R0.6 C(=C\C(=O)[O-])/C(=O)[O-] B23956 [0,0,0,0,0,0|1,0,3]=4 9 B7R0.6 C(C(=O)O)NC(=N)N L16281 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.6 C(CC(=O)Cl)C(=O)Cl A18389 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.6 C(CC(=O)N)C(=O)N A12135 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.6 C(CC(=O)O)C(=O)N L06539 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.6 C(CC(=O)O)C(=O)O 33272 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.6 C(CC(=O)O)C(=O)O A12084 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.6 C(CC(=O)[O-])C(=O)[O-] 33386 [0,0,0,0,0,0|1,0,1]=2 16 B7R0.6 C(CC(=O)[O-])C(=O)[O-] 41983 [0,0,0,0,0,0|1,0,1]=2 17 B7R0.6 CC(=C)CCC(=C)C B21781 [0,0,0,0,0,0|3,0,0]=3 18 B7R0.6 CC(=NNC(=O)N)C A12436 [0,0,0,0,0,0|4,0,0]=4 19 B7R0.6 CC(=O)CCC(=O)C B25686 [0,0,0,0,0,0|1,0,0]=1 20 B7R0.6 CC(=O)CCC(=O)O A10813 [0,0,0,0,0,0|0,0,0]=0 21 B7R0.6 CC(=O)COC(=O)C H31346 [0,0,0,0,0,0|2,0,0]=2 22 B7R0.6 CC(=O)NCC(=O)N B24940 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.6 CC(=O)NCC(=O)O B21887 [0,0,0,0,0,0|1,0,0]=1 24 B7R0.6 CC(=O)NNC(=O)C A13393 [0,0,0,0,0,0|3,0,0]=3 25 B7R0.6 CC(=O)NNC(=S)N A16915 [0,0,0,0,0,0|3,1,0]=4 26 B7R0.6 CC(=O)OCC(=O)Cl H25797 [0,0,0,0,0,0|2,0,0]=2 27 B7R0.6 CC(=O)\C=C\C(=O)O L02185 [0,0,0,0,0,0|0,0,2]=2 28 B7R0.6 CC(C)CCC(=O)C L17584 [0,0,0,0,0,0|2,0,1]=3 29 B7R0.6 CC(C)CCC(=O)O A15405 [0,0,0,0,0,0|1,0,1]=2 30 B7R0.6 CC(C)COC(=O)C A14892 [0,0,0,0,0,0|3,0,1]=4 31 B7R0.6 CC(C)COC(=O)Cl A14692 [0,0,0,0,0,0|3,0,1]=4 32 B7R0.6 CC(C)\C=C\C(=O)O B22639 [0,0,0,0,0,0|1,0,3]=4 33 B7R0.6 CC(CCC(C)O)O B25470 [0,0,0,0,0,0|1,0,3]=4 34 B7R0.6 C[C@@H](CC[C@H](C)O)O B25539 [0,0,0,0,0,0|1,0,3]=4 35 B6R0.4 B(CCCC)(O)O A13725 [1,0,0,0,0,0|1,0,2]=4 36 B6R0.4 C#CCCC(=O)O L09282 [1,0,0,0,0,0|0,0,2]=3 37 B6R0.4 C(C(=O)O)NC=O H31053 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.4 C(CC(=O)Cl)CBr A12094 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.4 C(CC(=O)Cl)CCl A12249 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 C(CC(=O)O)CBr A12870 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.4 C(CC(=O)O)CN A11016 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.4 C=CCCC(=O)O A13991 [1,0,0,0,0,0|0,0,1]=2 43 B6R0.4 CC(=O)CCC=C B22505 [1,0,0,0,0,0|1,0,0]=2 44 B6R0.4 CC(=O)CCCCl A10269 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.4 CC(=O)CCSC B22206 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.4 CC(=O)NCCCl A11802 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.4 CC(=O)NCCN L13398 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.4 CC(=O)NCCO A18638 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.4 CC(=O)OCC#C L10031 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.4 CC(=O)OCC=C 41353 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.4 CC(=O)OCSC H32310 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.4 CC(C)CCC=C B20719 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 CCC#CC(=O)O H53411 [1,0,0,0,0,0|0,0,3]=4 54 B6R0.4 CCCCC(=O)C A14867 [1,0,0,0,0,0|1,0,1]=3 55 B6R0.4 CCCCC(=O)Cl B22637 [1,0,0,0,0,0|1,0,1]=3 56 B6R0.4 CCCCC(=O)N L14601 [1,0,0,0,0,0|1,0,1]=3 57 B6R0.4 CCCCC(=O)O A16238 [1,0,0,0,0,0|0,0,1]=2 58 B6R0.4 CCCCC(C)O L05993 [1,0,0,0,0,0|1,0,2]=4 59 B6R0.4 CCCC[C@H](C)O L10401 [1,0,0,0,0,0|1,0,2]=4 60 B6R0.4 CCCC[Sn](=O)O A18290 [1,0,0,0,0,0|1,0,1]=3 61 B6R0.4 CCCNC(=O)N A10160 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.4 CCCOC(=O)C L15355 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.4 CCCSC(=O)C B21875 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.4 CCOCC(=O)Cl H34443 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.4 CCOCC(=O)O B24194 [1,0,0,0,0,0|1,0,1]=3 66 B6R0.4 CCSCC(=O)C L04142 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 CCSCC(=O)O L04743 [1,0,0,0,0,0|1,0,1]=3 68 B6R0.4 CC\C=C\C(=O)O A12689 [1,0,0,0,0,0|0,0,3]=4 69 B6R0.4 CN(C)CCCO A12800 [1,0,0,0,0,0|2,0,1]=4 70 B6R0.4 CSCCC(=O)O L12861 [1,0,0,0,0,0|1,0,0]=2 71 B8R0.9 C(C(=O)NCC(=O)O)N A10523 [0,1,0,0,0,0|1,0,0]=2 72 B8R0.9 C(C(=O)O)NC(=O)CCl L07651 [0,1,0,0,0,0|1,0,0]=2 73 B8R0.9 C(CC(=O)O)C(=O)CN A16942 [0,1,0,0,0,0|0,0,0]=1 74 B8R0.9 CC(=O)CCC(=O)OC 43397 [0,1,0,0,0,0|0,0,0]=1 75 B8R0.9 CC(=O)OCC(CO)O A14025 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.9 CNC(=O)\C=C/C(=O)O L00614 [0,1,0,0,0,0|0,0,2]=3 77 B8R0.9 COC(=O)CCC(=O)O H59722 [0,1,0,0,0,0|0,0,0]=1 78 B8R0.23 C(C(=O)C(=O)O)C(=O)O 15789 [0,1,0,0,0,0|1,0,1]=3 79 B8R0.23 C(C(=O)C(=O)O)C(=O)O A12739 [0,1,0,0,0,0|1,0,1]=3 80 B8R0.23 C(C(C(=O)O)Br)C(=O)O B22829 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.23 C(C(C(=O)O)N)C(=O)N B20273 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.23 C(C(C(=O)O)N)C(=O)O A13646 [0,1,0,0,0,0|1,0,0]=2 83 B8R0.23 C(C(C(=O)O)O)C(=O)O A17874 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.23 C(C(C(=O)O)O)C(=O)[O-] A19428 [0,1,0,0,0,0|1,0,0]=2 85 B8R0.23 C(C(C(=O)O)S)C(=O)O B23301 [0,1,0,0,0,0|1,0,0]=2 86 B8R0.23 C(C(C(=O)[O-])[S-])C(=O)[O-] 39740 [0,1,0,0,0,0|1,0,1]=3 87 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N A15012 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N B21473 [0,1,0,0,0,0|1,0,0]=2 89 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O 43317 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O A13520 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O A13702 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)O B22321 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.23 C([C@H](C(=O)O)N)C(=O)N B24556 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.23 C([C@H](C(=O)O)N)C(=O)O B21184 [0,1,0,0,0,0|1,0,0]=2 95 B8R0.23 C([C@H](C(=O)O)O)C(=O)O A11688 [0,1,0,0,0,0|1,0,0]=2 96 B8R0.23 C=C(CC(=O)O)C(=O)O A15566 [0,1,0,0,0,0|1,0,1]=3 97 B8R0.23 C=C(CC(=O)[O-])C(=O)[O-] 46998 [0,1,0,0,0,0|1,0,2]=4 98 B8R0.23 CC(=C)CC(C(=C)C)O B20072 [0,1,0,0,0,0|3,0,0]=4 99 B8R0.23 CC(=O)NC(=C)C(=O)O L01649 [0,1,0,0,0,0|1,0,1]=3 100 B8R0.23 CC(C(=O)C)OC(=O)C L06927 [0,1,0,0,0,0|2,0,0]=3 101 B8R0.23 CC(C(=O)O)NC(=O)C L10329 [0,1,0,0,0,0|1,0,0]=2 102 B8R0.23 CC(C)CC(=O)C(=O)O H60076 [0,1,0,0,0,0|1,0,2]=4 103 B8R0.23 CC(C)CC(C(=O)O)N A10590 [0,1,0,0,0,0|1,0,1]=3 104 B8R0.23 CC(C)CC(C(=O)O)O H60459 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.23 CC(C)C[C@@H](C(=O)N)N B22914 [0,1,0,0,0,0|2,0,1]=4 106 B8R0.23 CC(C)C[C@@H](C(=O)O)N A12311 [0,1,0,0,0,0|1,0,1]=3 107 B8R0.23 CC(C)C[C@H](C(=O)O)N A14842 [0,1,0,0,0,0|1,0,1]=3 108 B8R0.23 CC(CC(=O)O)C(=O)O H60967 [0,1,0,0,0,0|1,0,0]=2 109 B8R0.23 CN(CC(=O)O)C(=N)N A17477 [0,1,0,0,0,0|3,0,0]=4 110 B8R0.23 CN(CC(=O)O)C(=N)N B25009 [0,1,0,0,0,0|3,0,0]=4 111 B8R0.23 C[C@@H](C(=O)O)NC(=O)C L11811 [0,1,0,0,0,0|1,0,0]=2 112 B8R0.23 C[C@H](C(=O)O)NC(=O)C H63450 [0,1,0,0,0,0|1,0,0]=2 113 B8R0.23 C\C(=C\C(=O)O)\C(=O)O L04178 [0,1,0,0,0,0|1,0,2]=4 114 B8R0.29 C(CC(Cl)(Cl)Cl)C(=O)O H50219 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.29 C(CC(F)(F)F)C(=O)O B22186 [0,1,0,0,0,0|2,0,1]=4 116 B8R0.29 C(CP(=O)(O)O)C(=O)O L10402 [0,1,0,0,0,0|2,0,0]=3 117 B8R0.29 CC(C)(C)NCC(=O)O H64270 [0,1,0,0,0,0|2,0,1]=4 118 B8R0.29 CC(C)(C)OCC(=O)O H35600 [0,1,0,0,0,0|2,0,1]=4 119 B8R1.3 C1C(=O)OCC(=O)O1 B20096 [0,0,0,1,0,0|1,0,0]=2 120 B8R1.3 C1CC(=O)CCC1=O A11100 [0,0,0,1,0,0|1,0,0]=2 121 B8R1.3 CC1=NNC(=O)CC1 B24520 [0,0,0,1,0,0|2,0,0]=3 122 B8R1.3 CC1CCC(=O)CC1 A13186 [0,0,0,1,0,0|2,0,1]=4 123 B8R1.3 CN1CCC(=O)CC1 A13352 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.23 C1C(CC1=O)C(=O)O H64774 [0,0,0,1,0,0|0,0,0]=1 125 B8R1.77 C1C(C1(F)F)C(=O)O H25752 [0,0,0,1,0,0|2,0,1]=4 126 B6R0.2 C(=O)(N)NC(=O)N L00812 [0,0,0,0,1,0|3,0,0]=4 127 B6R0.2 C(C(=N)N)C(=O)N B25569 [0,0,0,0,1,0|3,0,0]=4 128 B6R0.2 C(C(=O)Cl)C(=O)Cl H59868 [0,0,0,0,1,0|2,0,0]=3 129 B6R0.2 C(C(=O)N)C(=O)N A17939 [0,0,0,0,1,0|2,0,0]=3 130 B6R0.2 C(C(=O)O)C(=O)O 31715 [0,0,0,0,1,0|1,0,0]=2 131 B6R0.2 C(C(=O)O)C(=O)O A11526 [0,0,0,0,1,0|1,0,0]=2 132 B6R0.2 C(C(=O)[O-])C(=O)[O-] 44841 [0,0,0,0,1,0|1,0,1]=3 133 B6R0.2 CC(=C)OC(=O)C A15618 [0,0,0,0,1,0|3,0,0]=4 134 B6R0.2 CC(=CC(=O)C)C A15111 [0,0,0,0,1,0|2,0,1]=4 135 B6R0.2 CC(=CC(=O)O)C A16865 [0,0,0,0,1,0|1,0,1]=3 136 B6R0.2 CC(=O)CC(=O)C A14117 [0,0,0,0,1,0|1,0,0]=2 137 B6R0.2 CC(=O)NC(=O)N L08343 [0,0,0,0,1,0|2,0,0]=3 138 B6R0.2 CC(=O)NC(=S)N 47008 [0,0,0,0,1,0|2,1,0]=4 139 B6R0.2 CC(=O)NC(=S)N B21198 [0,0,0,0,1,0|2,1,0]=4 140 B6R0.2 CC(=O)OC(=O)C 36292 [0,0,0,0,1,0|2,0,0]=3 141 B6R0.2 CC(=O)OC(=O)C L04295 [0,0,0,0,1,0|2,0,0]=3 142 B6R0.2 CC(=O)[CH-]C(=O)C 30529 [0,0,0,0,1,0|1,0,1]=3 143 B6R0.2 CC(C)CC(=O)C 33346 [0,0,0,0,1,0|2,0,1]=4 144 B6R0.2 CC(C)CC(=O)C 43170 [0,0,0,0,1,0|2,0,1]=4 145 B6R0.2 CC(C)CC(=O)C A11618 [0,0,0,0,1,0|2,0,1]=4 146 B6R0.2 CC(C)CC(=O)Cl B24002 [0,0,0,0,1,0|2,0,1]=4 147 B6R0.2 CC(C)CC(=O)N L09072 [0,0,0,0,1,0|2,0,1]=4 148 B6R0.2 CC(C)CC(=O)O A18642 [0,0,0,0,1,0|1,0,1]=3 149 B6R0.2 CC(CC(=O)C)[O-] 12542 [0,0,0,0,1,0|1,0,2]=4 150 B6R0.2 CC(CC(=O)C)[O-] 44538 [0,0,0,0,1,0|1,0,2]=4 151 B6R0.2 CC(CC(=O)O)Br B25684 [0,0,0,0,1,0|1,0,1]=3 152 B6R0.2 CC(CC(=O)O)O 43354 [0,0,0,0,1,0|0,0,2]=3 153 B6R0.2 CC(CC(=O)O)O H30426 [0,0,0,0,1,0|0,0,2]=3 154 B6R0.2 CC(CC(=O)[O-])O A11613 [0,0,0,0,1,0|0,0,3]=4 155 B6R0.2 CC([O-])CC(=O)C 46727 [0,0,0,0,1,0|1,0,2]=4 156 B6R0.2 CN(C)CC(=O)Cl L18475 [0,0,0,0,1,0|3,0,0]=4 157 B6R0.2 CN(C)CC(=O)O A18892 [0,0,0,0,1,0|2,0,0]=3 158 B6R0.2 CN(C)CC(=O)O A19670 [0,0,0,0,1,0|2,0,0]=3 159 B6R0.2 C\C(=C/C(=O)C)\[O-] H55532 [0,0,0,0,1,0|1,0,2]=4 160 B6R0.2 C\C(=C\C(=O)C)\N L08379 [0,0,0,0,1,0|2,0,1]=4 161 B6R0.2 C\C(=C\C(=O)C)\[O-] 10514 [0,0,0,0,1,0|1,0,2]=4 162 B6R0.2 C\C(=C\C(=O)C)\[O-] 10517 [0,0,0,0,1,0|1,0,2]=4 163 B6R0.2 C\C(=C\C(=O)C)\[O-] 10526 [0,0,0,0,1,0|1,0,2]=4 164 B6R0.2 C\C(=C\C(=O)C)\[O-] 10568 [0,0,0,0,1,0|1,0,2]=4 165 B6R0.2 C\C(=C\C(=O)C)\[O-] 12527 [0,0,0,0,1,0|1,0,2]=4 166 B6R0.2 C\C(=C\C(=O)C)\[O-] 12530 [0,0,0,0,1,0|1,0,2]=4 167 B6R0.2 C\C(=C\C(=O)C)\[O-] 12532 [0,0,0,0,1,0|1,0,2]=4 168 B6R0.2 C\C(=C\C(=O)C)\[O-] 12534 [0,0,0,0,1,0|1,0,2]=4 169 B6R0.2 C\C(=C\C(=O)C)\[O-] 12535 [0,0,0,0,1,0|1,0,2]=4 170 B6R0.2 C\C(=C\C(=O)C)\[O-] 12536 [0,0,0,0,1,0|1,0,2]=4 171 B6R0.2 C\C(=C\C(=O)C)\[O-] 12537 [0,0,0,0,1,0|1,0,2]=4 172 B6R0.2 C\C(=C\C(=O)C)\[O-] 12538 [0,0,0,0,1,0|1,0,2]=4 173 B6R0.2 C\C(=C\C(=O)C)\[O-] 13794 [0,0,0,0,1,0|1,0,2]=4 174 B6R0.2 C\C(=C\C(=O)C)\[O-] 14065 [0,0,0,0,1,0|1,0,2]=4 175 B6R0.2 C\C(=C\C(=O)C)\[O-] 14614 [0,0,0,0,1,0|1,0,2]=4 176 B6R0.2 C\C(=C\C(=O)C)\[O-] 18811 [0,0,0,0,1,0|1,0,2]=4 177 B6R0.2 C\C(=C\C(=O)C)\[O-] 22940 [0,0,0,0,1,0|1,0,2]=4 178 B6R0.2 C\C(=C\C(=O)C)\[O-] 30526 [0,0,0,0,1,0|1,0,2]=4 179 B6R0.2 C\C(=C\C(=O)C)\[O-] 30532 [0,0,0,0,1,0|1,0,2]=4 180 B6R0.2 C\C(=C\C(=O)C)\[O-] 39288 [0,0,0,0,1,0|1,0,2]=4 181 B6R0.2 C\C(=C\C(=O)C)\[O-] 39295 [0,0,0,0,1,0|1,0,2]=4 182 B6R0.2 C\C(=C\C(=O)C)\[O-] 39411 [0,0,0,0,1,0|1,0,2]=4 183 B6R0.2 C\C(=C\C(=O)C)\[O-] 39630 [0,0,0,0,1,0|1,0,2]=4 184 B6R0.2 C\C(=C\C(=O)C)\[O-] 41968 [0,0,0,0,1,0|1,0,2]=4 185 B6R0.2 C\C(=C\C(=O)C)\[O-] 42463 [0,0,0,0,1,0|1,0,2]=4 186 B6R0.2 C\C(=C\C(=O)C)\[O-] 44140 [0,0,0,0,1,0|1,0,2]=4 187 B6R0.2 C\C(=C\C(=O)C)\[O-] 78113 [0,0,0,0,1,0|1,0,2]=4 188 B6R0.2 C\C(=C\C(=O)C)\[O-] 81119 [0,0,0,0,1,0|1,0,2]=4 189 B6R0.2 C\C(=C\C(=O)C)\[O-] 89360 [0,0,0,0,1,0|1,0,2]=4 190 B6R0.2 C\C(=C\C(=O)C)\[O-] 89858 [0,0,0,0,1,0|1,0,2]=4 191 B6R0.2 C\C(=C\C(=O)C)\[O-] A14920 [0,0,0,0,1,0|1,0,2]=4 192 B6R0.2 C\C(=C\C(=O)C)\[O-] A18762 [0,0,0,0,1,0|1,0,2]=4 193 B6R0.2 C\C(=C\C(=O)C)\[O-] B24009 [0,0,0,0,1,0|1,0,2]=4 194 B6R0.2 C\C(=C\C(=O)C)\[O-] B24165 [0,0,0,0,1,0|1,0,2]=4 195 B6R0.2 C\C(=C\C(=O)C)\[O-] H55131 [0,0,0,0,1,0|1,0,2]=4 196 B6R0.2 C\C(=C\C(=O)C)\[O-] H60380 [0,0,0,0,1,0|1,0,2]=4 197 B8R0.28 C(C(=O)N)SCC(=O)N B25254 [0,0,0,0,0,1|2,0,0]=3 198 B8R0.28 C(C(=O)O)NCC(=O)O A11510 [0,0,0,0,0,1|1,0,0]=2 199 B8R0.28 C(C(=O)O)OCC(=O)O B23758 [0,0,0,0,0,1|1,0,0]=2 200 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] 43809 [0,0,0,0,0,1|1,0,1]=3 201 B8R0.28 C(CC(=O)O)CC(=O)O A14595 [0,0,0,0,0,1|1,0,0]=2 202 B8R0.28 C(CC(=S)O)CC(=S)O A18154 [0,0,0,0,0,1|1,1,1]=4 203 B8R0.28 CC(=C)C[Ru]CC(=C)C H26891 [0,0,0,0,0,1|3,0,0]=4 204 B8R0.28 CC(=CCCC(=O)C)C A13335 [0,0,0,0,0,1|2,0,0]=3 205 B8R0.28 CC(=CCOC(=O)C)C A18958 [0,0,0,0,0,1|2,0,1]=4 206 B8R0.28 CC(=O)CCCC(=O)O L03978 [0,0,0,0,0,1|0,0,0]=1 207 B8R0.28 CC(=O)NCCC(=O)O H50208 [0,0,0,0,0,1|0,0,0]=1 208 B8R0.28 CC(C)CCCC(=O)O A19012 [0,0,0,0,0,1|1,0,1]=3 209 B8R0.28 CC(C)CCOC(=O)C B21618 [0,0,0,0,0,1|2,0,1]=4 210 B8R0.28 CC(CCC=C(C)C)O L09181 [0,0,0,0,0,1|2,0,1]=4 211 B8R0.28 CN(C)CCCC(=O)O A16610 [0,0,0,0,0,1|2,0,0]=3 212 B8R0.28 C[C@@H](CCC=C(C)C)O L18884 [0,0,0,0,0,1|2,0,1]=4 213 B8R0.28 C[C@H](CCC=C(C)C)O L18883 [0,0,0,0,0,1|2,0,1]=4 214 B5R0.1 B(CCC)(O)O L19965 [2,0,0,0,0,0|1,0,1]=4 215 B5R0.1 C(=C/Cl)/C(=O)O A14798 [2,0,0,0,0,0|1,0,1]=4 216 B5R0.1 C(=C\Cl)/C(=O)O A15527 [2,0,0,0,0,0|1,0,1]=4 217 B5R0.1 C(C#N)C(=O)O A11045 [2,0,0,0,0,0|1,0,1]=4 218 B5R0.1 C(CBr)C(=O)Cl A10846 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.1 C(CBr)C(=O)O A11573 [2,0,0,0,0,0|1,0,0]=3 220 B5R0.1 C(CCl)C(=O)Cl B25698 [2,0,0,0,0,0|2,0,0]=4 221 B5R0.1 C(CCl)C(=O)O B21744 [2,0,0,0,0,0|1,0,0]=3 222 B5R0.1 C(CI)C(=O)O L02655 [2,0,0,0,0,0|1,0,0]=3 223 B5R0.1 C(CN)C(=O)N H65365 [2,0,0,0,0,0|2,0,0]=4 224 B5R0.1 C(CN)C(=O)O A16665 [2,0,0,0,0,0|1,0,0]=3 225 B5R0.1 C(CO)[N+](=O)[O-] A17681 [2,0,0,0,0,0|2,0,0]=4 226 B5R0.1 C(CS)C(=O)O A13261 [2,0,0,0,0,0|0,1,0]=3 227 B5R0.1 C=C(CCO)Br H34119 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 C=CCC(=O)O L07557 [2,0,0,0,0,0|0,0,1]=3 229 B5R0.1 CC#CC(=O)O A15542 [2,0,0,0,0,0|0,0,2]=4 230 B5R0.1 CC(=C)CCO B23398 [2,0,0,0,0,0|1,0,0]=3 231 B5R0.1 CC(=CC=O)C B22226 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.1 CC(=CCO)C A16089 [2,0,0,0,0,0|1,0,1]=4 233 B5R0.1 CC(=CCO)C H36436 [2,0,0,0,0,0|1,0,1]=4 234 B5R0.1 CC(=O)CC#N H64536 [2,0,0,0,0,0|1,0,1]=4 235 B5R0.1 CC(=O)CCO L11456 [2,0,0,0,0,0|0,0,0]=2 236 B5R0.1 CC(=O)CSC B24149 [2,0,0,0,0,0|1,0,1]=4 237 B5R0.1 CC(=O)NCO A13820 [2,0,0,0,0,0|1,0,0]=3 238 B5R0.1 CC(=O)OC=C A16247 [2,0,0,0,0,0|1,0,1]=4 239 B5R0.1 CC(=O)OCBr H56755 [2,0,0,0,0,0|2,0,0]=4 240 B5R0.1 CC(C)CC=O A19640 [2,0,0,0,0,0|1,0,1]=4 241 B5R0.1 CC(C)CCO 36716 [2,0,0,0,0,0|1,0,1]=4 242 B5R0.1 CC(C)CCO L13660 [2,0,0,0,0,0|1,0,1]=4 243 B5R0.1 CC(CCO)O A11684 [2,0,0,0,0,0|0,0,2]=4 244 B5R0.1 CCCC(=C)C H53373 [2,0,0,0,0,0|1,0,1]=4 245 B5R0.1 CCCC(=O)C L13262 [2,0,0,0,0,0|0,0,1]=3 246 B5R0.1 CCCC(=O)Cl A17575 [2,0,0,0,0,0|1,0,0]=3 247 B5R0.1 CCCC(=O)N A12494 [2,0,0,0,0,0|1,0,0]=3 248 B5R0.1 CCCC(=O)O L13189 [2,0,0,0,0,0|0,0,0]=2 249 B5R0.1 CCCC(=O)[O-] A11079 [2,0,0,0,0,0|0,0,1]=3 250 B5R0.1 CCCC(C)O B21217 [2,0,0,0,0,0|1,0,1]=4 251 B5R0.1 CCC[C@H](C)O L09314 [2,0,0,0,0,0|1,0,1]=4 252 B5R0.1 CCC[N+](=O)[O-] A11975 [2,0,0,0,0,0|1,0,1]=4 253 B5R0.1 CCNC(=O)C L10300 [2,0,0,0,0,0|1,0,1]=4 254 B5R0.1 CCNC(=O)N B24040 [2,0,0,0,0,0|2,0,0]=4 255 B5R0.1 CCOC(=O)C 22912 [2,0,0,0,0,0|1,0,1]=4 256 B5R0.1 CCOC(=O)C 31344 [2,0,0,0,0,0|1,0,1]=4 257 B5R0.1 CCOC(=O)C 39177 [2,0,0,0,0,0|1,0,1]=4 258 B5R0.1 CCOC(=O)C 40977 [2,0,0,0,0,0|1,0,1]=4 259 B5R0.1 CCOC(=O)C L10925 [2,0,0,0,0,0|1,0,1]=4 260 B5R0.1 CCOC(=O)Cl L06311 [2,0,0,0,0,0|2,0,0]=4 261 B5R0.1 CCOC(=O)N 44804 [2,0,0,0,0,0|2,0,0]=4 262 B5R0.1 CCSC(=O)C A10680 [2,0,0,0,0,0|1,0,1]=4 263 B5R0.1 CN(C)CCO B23616 [2,0,0,0,0,0|2,0,0]=4 264 B5R0.1 CNCC(=O)N H65993 [2,0,0,0,0,0|2,0,0]=4 265 B5R0.1 CNCC(=O)O A14594 [2,0,0,0,0,0|1,0,0]=3 266 B5R0.1 CNCC(=O)O B25536 [2,0,0,0,0,0|1,0,0]=3 267 B5R0.1 COCC(=O)Cl L03210 [2,0,0,0,0,0|2,0,0]=4 268 B5R0.1 COCC(=O)O B22917 [2,0,0,0,0,0|1,0,0]=3 269 B5R0.1 CSCC(=O)O B22531 [2,0,0,0,0,0|1,0,0]=3 270 B5R0.1 C[C@H](CCO)O B25124 [2,0,0,0,0,0|0,0,2]=4 271 B5R0.1 C\C=C\C(=O)C L13031 [2,0,0,0,0,0|1,0,1]=4 272 B5R0.1 C\C=C\C(=O)Cl A13710 [2,0,0,0,0,0|1,0,1]=4 273 B5R0.1 C\C=C\C(=O)O A15765 [2,0,0,0,0,0|0,0,1]=3 274 B5R0.2 C(CO)NC=O H52345 [2,0,0,0,0,0|1,0,1]=4 275 B5R0.2 C=CCCC=C A13650 [2,0,0,0,0,0|1,0,1]=4 276 B5R0.2 C=CCCC=O L13351 [2,0,0,0,0,0|0,0,1]=3 277 B5R0.2 C=CCCCO A11178 [2,0,0,0,0,0|0,0,2]=4 278 B5R0.2 CCCCC=C B20271 [2,0,0,0,0,0|1,0,1]=4 279 B5R0.2 CCCCC=O B21389 [2,0,0,0,0,0|0,0,1]=3 280 B5R0.2 CCCCCO 30898 [2,0,0,0,0,0|0,0,2]=4 281 B5R0.2 CCCCCO A13093 [2,0,0,0,0,0|0,0,2]=4 282 B5R0.2 CCCCCO H33391 [2,0,0,0,0,0|0,0,2]=4 283 B5R0.2 CCCOC=O A18090 [2,0,0,0,0,0|1,0,1]=4 284 B5R0.2 CNCCCO H58818 [2,0,0,0,0,0|1,0,1]=4 285 B5R0.2 CSCCC=O A14774 [2,0,0,0,0,0|1,0,0]=3 286 B5R0.2 CSCCCO A10403 [2,0,0,0,0,0|1,0,1]=4 287 B5R0.2 C\C=C\CC=C B20060 [2,0,0,0,0,0|1,0,1]=4 288 B7R0.2 CCC(C)CC(=O)Cl H50415 [1,1,0,0,0,0|1,0,1]=4 289 B7R0.2 CCC(C)CC(=O)O A18886 [1,1,0,0,0,0|0,0,1]=3 290 B7R0.2 COC(=O)CC(=O)O H27772 [1,1,0,0,0,0|1,0,1]=4 291 B7R0.3 C(CC(=O)NN)CO A12351 [1,1,0,0,0,0|1,0,1]=4 292 B7R0.3 C=CCOC(=O)CCl L11531 [1,1,0,0,0,0|2,0,0]=4 293 B7R0.3 CCC(=O)SCC=C B22532 [1,1,0,0,0,0|2,0,0]=4 294 B7R0.3 CCCCC(=O)CC A16977 [1,1,0,0,0,0|1,0,1]=4 295 B7R0.3 CCCCC(=O)NN L01555 [1,1,0,0,0,0|1,0,1]=4 296 B7R0.3 CCCCC(=O)OC B24828 [1,1,0,0,0,0|0,0,1]=3 297 B7R0.3 COC(=O)CCCBr L12636 [1,1,0,0,0,0|1,0,1]=4 298 B7R0.3 COC(=O)CCCCl L03734 [1,1,0,0,0,0|1,0,1]=4 299 B7R0.3 COC(=O)CCSC A10649 [1,1,0,0,0,0|1,0,0]=3 300 B7R0.4 C#CCCCC(=O)O B25132 [1,1,0,0,0,0|0,0,2]=4 301 B7R0.4 C(CC#N)CC(=O)O H66674 [1,1,0,0,0,0|0,0,2]=4 302 B7R0.4 C(CCBr)CC(=O)Cl A18046 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.4 C(CCBr)CC(=O)O A11765 [1,1,0,0,0,0|0,0,1]=3 304 B7R0.4 C(CCCl)CC(=O)Cl H56237 [1,1,0,0,0,0|1,0,1]=4 305 B7R0.4 C(CCN)CC(=O)O A15043 [1,1,0,0,0,0|0,0,1]=3 306 B7R0.4 C(CCN)CC(=O)O B24788 [1,1,0,0,0,0|0,0,1]=3 307 B7R0.4 C(COCC(=O)O)N H52289 [1,1,0,0,0,0|1,0,1]=4 308 B7R0.4 C=CCCCC(=O)O L12863 [1,1,0,0,0,0|0,0,1]=3 309 B7R0.4 CC(=O)CCCCCl H53462 [1,1,0,0,0,0|1,0,1]=4 310 B7R0.4 CC(=O)OCCCCl B25013 [1,1,0,0,0,0|1,0,1]=4 311 B7R0.4 CCCC#CC(=O)O L02526 [1,1,0,0,0,0|0,0,2]=4 312 B7R0.4 CCCCCC(=O)C A10200 [1,1,0,0,0,0|1,0,1]=4 313 B7R0.4 CCCCCC(=O)Cl B23027 [1,1,0,0,0,0|1,0,1]=4 314 B7R0.4 CCCCCC(=O)N H25929 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.4 CCCCCC(=O)O A13789 [1,1,0,0,0,0|0,0,1]=3 316 B7R0.4 CCCCNC(=O)N L02854 [1,1,0,0,0,0|1,0,1]=4 317 B7R0.4 CCCCOC(=O)C 19395 [1,1,0,0,0,0|1,0,1]=4 318 B7R0.4 CCCCOC(=O)C 39197 [1,1,0,0,0,0|1,0,1]=4 319 B7R0.4 CCCCOC(=O)C A19412 [1,1,0,0,0,0|1,0,1]=4 320 B7R0.4 CCCCOC(=O)Cl B22215 [1,1,0,0,0,0|1,0,1]=4 321 B7R0.4 CCC\C=C\C(=O)O A13571 [1,1,0,0,0,0|0,0,2]=4 322 B7R0.4 CC\C=C\CC(=O)O A13428 [1,1,0,0,0,0|0,0,1]=3 323 B7R0.4 COCCOC(=O)Cl H25937 [1,1,0,0,0,0|2,0,0]=4 324 B7R0.4 C\C=C\C=C\C(=O)O A16196 [1,1,0,0,0,0|0,0,2]=4 325 B7R0.4 C\C=C\CCC(=O)O L02724 [1,1,0,0,0,0|0,0,0]=2 326 B7R0.4 C\C=C\COC(=O)C L09734 [1,1,0,0,0,0|1,0,1]=4 327 B7R0.5 C#CC[C@H](C(=O)O)N H65798 [1,1,0,0,0,0|0,0,2]=4 328 B7R0.5 C(CN)C(C(=O)O)N A15408 [1,1,0,0,0,0|1,0,1]=4 329 B7R0.5 C(CN)[C@@H](C(=O)O)N L10093 [1,1,0,0,0,0|1,0,1]=4 330 B7R0.5 C(CN)[C@@H](C(=O)O)O H28796 [1,1,0,0,0,0|1,0,1]=4 331 B7R0.5 C(CO)C(C(=O)O)N H63118 [1,1,0,0,0,0|0,0,2]=4 332 B7R0.5 C(CO)[C@@H](C(=O)O)N L12427 [1,1,0,0,0,0|0,0,2]=4 333 B7R0.5 C=CC[C@@H](C(=O)O)N H52097 [1,1,0,0,0,0|0,0,1]=3 334 B7R0.5 C=CC[C@H](C(=O)O)N H52112 [1,1,0,0,0,0|0,0,1]=3 335 B7R0.5 CC(=O)C(CC=C)F H33048 [1,1,0,0,0,0|1,0,0]=3 336 B7R0.5 CC(CC=C)C(=O)O A11297 [1,1,0,0,0,0|0,0,1]=3 337 B7R0.5 CCCC(C(=O)O)Br L07047 [1,1,0,0,0,0|0,0,1]=3 338 B7R0.5 CCCC(C(=O)O)N A15900 [1,1,0,0,0,0|0,0,1]=3 339 B7R0.5 CCCC(C)C(=O)Cl L02725 [1,1,0,0,0,0|1,0,1]=4 340 B7R0.5 CCCC(C)C(=O)O A13873 [1,1,0,0,0,0|0,0,1]=3 341 B7R0.5 CCC[C@@H](C(=O)O)N L08658 [1,1,0,0,0,0|0,0,1]=3 342 B7R0.5 CCC[C@H](C(=O)O)N B23444 [1,1,0,0,0,0|0,0,1]=3 343 B7R0.5 COC[C@@H](C(=O)O)N H52562 [1,1,0,0,0,0|1,0,0]=3 344 B7R0.5 COC[C@H](C(=O)O)N H65884 [1,1,0,0,0,0|1,0,0]=3 345 B7R0.8 CCCCP(=O)(O)O A17983 [1,1,0,0,0,0|1,0,1]=4 346 B7R0.9 C(C(=O)O)P(=O)(O)O A12117 [0,1,0,0,1,0|2,0,0]=4 347 B7R0.9 CC(=O)CC(C)(C)O A16248 [0,1,0,0,1,0|1,0,1]=4 348 B7R0.9 CC(=O)CS(=O)(=O)C L03421 [0,1,0,0,1,0|1,0,1]=4 349 B7R0.9 CC(C)(C)CC(=O)O B21660 [0,1,0,0,1,0|1,0,1]=4 350 B7R0.9 CC(C)(CC(=O)O)O 42722 [0,1,0,0,1,0|0,0,2]=4 351 B7R0.9 CS(=O)(=O)CC(=O)O L07598 [0,1,0,0,1,0|1,0,0]=3 352 B7R0.9 C[Si](C)(C)CC(=O)O L03903 [0,1,0,0,1,0|1,1,0]=4 353 B7R0.16 C(C(=O)O)(C(=O)O)O B21640 [0,1,0,0,1,0|1,0,0]=3 354 B7R0.16 CC(=O)N(C)C(=O)C B20291 [0,1,0,0,1,0|2,0,0]=4 355 B7R0.16 CC(C(=O)C)C(=O)C L01135 [0,1,0,0,1,0|1,0,0]=3 356 B7R0.16 CC(C(=O)Cl)C(=O)Cl 20823 [0,1,0,0,1,0|2,0,0]=4 357 B7R0.16 CC(C(=O)N)C(=O)N L09203 [0,1,0,0,1,0|2,0,0]=4 358 B7R0.16 CC(C(C(=O)O)Br)Br L04841 [0,1,0,0,1,0|1,0,1]=4 359 B7R0.16 CC(C)C(C(=O)O)Br A10756 [0,1,0,0,1,0|1,0,1]=4 360 B7R0.16 CC(C)C(C(=O)O)N A16756 [0,1,0,0,1,0|1,0,1]=4 361 B7R0.16 CC(C)C(C(=O)O)O H60872 [0,1,0,0,1,0|1,0,1]=4 362 B7R0.16 CC(C)[C@@H](C(=O)O)N A12720 [0,1,0,0,1,0|1,0,1]=4 363 B7R0.16 CC(C)[C@H](C(=O)O)N A18894 [0,1,0,0,1,0|1,0,1]=4 364 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O H27301 [0,1,0,0,1,0|0,0,2]=4 365 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O B21177 [0,1,0,0,1,0|0,0,2]=4 366 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O A10606 [0,1,0,0,1,0|0,0,2]=4 367 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O A16851 [0,1,0,0,1,0|0,0,2]=4 368 B7R0.16 C[C@H]([C@H](C(=O)O)N)O H27050 [0,1,0,0,1,0|0,0,2]=4 369 B9R0.1 COC(=O)CCCC(=O)Cl B25141 [0,1,0,0,0,1|1,0,0]=3 370 B9R0.1 COC(=O)CCCC(=O)O L09196 [0,1,0,0,0,1|0,0,0]=2 371 B9R0.7 C(CC(=O)N)C(C(=O)O)N H62915 [0,1,0,0,0,1|1,0,0]=3 372 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N A14201 [0,1,0,0,0,1|1,0,0]=3 373 B9R0.7 C(CC(=O)O)C(=O)C(=O)O A10256 [0,1,0,0,0,1|1,0,0]=3 374 B9R0.7 C(CC(=O)O)C(C(=O)O)N A17719 [0,1,0,0,0,1|1,0,0]=3 375 B9R0.7 C(CC(=O)O)C(C(=O)O)N H63075 [0,1,0,0,0,1|1,0,0]=3 376 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N A12505 [0,1,0,0,0,1|1,0,0]=3 377 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N A15031 [0,1,0,0,0,1|1,0,0]=3 378 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N A12919 [0,1,0,0,0,1|1,0,0]=3 379 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N A17232 [0,1,0,0,0,1|1,0,0]=3 380 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N A14191 [0,1,0,0,0,1|1,0,0]=3 381 B9R0.7 CC(CCC(=O)O)C(=O)O A11823 [0,1,0,0,0,1|1,0,0]=3 382 B9R0.7 CN(C)C(=O)CCC(=O)O L08796 [0,1,0,0,0,1|2,0,0]=4 383 B9R0.7 CS(=O)CCC(C(=O)O)N A18081 [0,1,0,0,0,1|1,0,0]=3 384 B9R0.53 C(C(=O)CC(=O)O)C(=O)O A13742 [0,1,0,0,0,1|1,0,0]=3 385 B9R0.53 CC(C)C[C@@H](CC(=O)O)N H65857 [0,1,0,0,0,1|1,0,1]=4 386 B9R0.53 CC(CC(=O)O)CC(=O)O B24737 [0,1,0,0,0,1|1,0,0]=3 387 B9R0.53 CN(CC(=O)O)CC(=O)O L02589 [0,1,0,0,0,1|1,0,0]=3 388 B9R0.23 CC(=O)CC(=O)C(=O)OC A11190 [0,2,0,0,0,0|0,0,1]=3 389 B9R0.23 CC(=O)NC(=C)C(=O)OC L10049 [0,2,0,0,0,0|1,0,1]=4 390 B9R0.23 CC(C)C[C@@H](C(=O)OC)N A14897 [0,2,0,0,0,0|1,0,1]=4 391 B9R0.23 CC(C)C[C@H](C(=O)OC)N H65456 [0,2,0,0,0,0|1,0,1]=4 392 B9R0.23 CC(CN(C)C)C(=O)OC A19034 [0,2,0,0,0,0|2,0,0]=4 393 B9R0.23 COC(=O)[C@@H](CC(=O)O)N H63658 [0,2,0,0,0,0|0,0,0]=2 394 B9R0.23 COC(=O)[C@H](CC(=O)O)N H63221 [0,2,0,0,0,0|0,0,0]=2 395 B9R0.23 C[C@@H](C(=O)OC)NC(=O)C H66990 [0,2,0,0,0,0|1,0,0]=3 396 B9R0.24 COC(=O)C#CC(=O)OC 45131 [0,2,0,0,0,0|0,0,2]=4 397 B9R0.24 COC(=O)C#CC(=O)OC A11437 [0,2,0,0,0,0|0,0,2]=4 398 B9R0.24 COC(=O)CCC(=O)OC A12565 [0,2,0,0,0,0|0,0,0]=2 399 B9R0.24 COC(=O)\C=C/C(=O)OC A18944 [0,2,0,0,0,0|0,0,2]=4 400 B9R0.24 COC(=O)\C=C\C(=O)OC A10402 [0,2,0,0,0,0|0,0,2]=4 401 B9R0.42 COC(=O)C[C@@H](C(=O)O)N H62172 [0,2,0,0,0,0|0,0,0]=2 402 B9R0.48 CCNC(=O)\C=C/C(=O)O L00645 [0,2,0,0,0,0|0,0,2]=4 403 B9R0.48 CCOC(=O)CCC(=O)C A15001 [0,2,0,0,0,0|0,0,0]=2 404 B9R0.48 CCOC(=O)CCC(=O)C B20149 [0,2,0,0,0,0|0,0,0]=2 405 B9R0.48 CCOC(=O)CCC(=O)O H55116 [0,2,0,0,0,0|0,0,0]=2 406 B9R0.48 CCOC(=O)CCN(C)C L01542 [0,2,0,0,0,0|2,0,0]=4 407 B9R0.48 CCOC(=O)\C=C\C(=O)O A12545 [0,2,0,0,0,0|0,0,2]=4 408 B9R0.11 C(C(=O)O)C(C(=O)O)(F)F L00773 [0,2,0,0,0,0|1,0,0]=3 409 B9R0.11 CC(=O)OC(C)(C)C(=O)Br L11592 [0,2,0,0,0,0|2,0,0]=4 410 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl L00957 [0,2,0,0,0,0|2,0,0]=4 411 B9R0.11 CC(C)(CC(=O)O)C(=O)O B24394 [0,2,0,0,0,0|1,0,0]=3 412 B9R0.39 CC(=O)NC(CO)C(=O)O H27717 [0,2,0,0,0,0|1,0,0]=3 413 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O A15409 [0,2,0,0,0,0|1,0,0]=3 414 B9R0.39 CCC(CC(=O)Cl)C(=O)Cl A12734 [0,2,0,0,0,0|2,0,0]=4 415 B9R0.57 C([C@@H](C(=O)O)N)S(=O)(=O)O L09135 [0,2,0,0,0,0|2,0,0]=4 416 B9R0.79 C(C(C(=O)O)Br)(C(=O)O)Br H60306 [0,2,0,0,0,0|1,0,0]=3 417 B9R0.79 C(C(C(=O)O)O)(C(=O)O)O A10683 [0,2,0,0,0,0|1,0,0]=3 418 B9R0.79 C(C(C(=O)[O-])O)(C(=O)[O-])O 39357 [0,2,0,0,0,0|1,0,1]=4 419 B9R0.79 C(C(C(=O)[O-])O)(C(=O)[O-])O 39604 [0,2,0,0,0,0|1,0,1]=4 420 B9R0.79 C(C(C(=O)[O-])O)(C(=O)[O-])O A10889 [0,2,0,0,0,0|1,0,1]=4 421 B9R0.79 C(C(C(=O)[O-])O)(C(=O)[O-])O A12388 [0,2,0,0,0,0|1,0,1]=4 422 B9R0.79 C(C(C(=O)[O-])O)(C(=O)[O-])O A19604 [0,2,0,0,0,0|1,0,1]=4 423 B9R0.79 [C@@H]([C@@H](C(=O)O)Br)(C(=O)O)Br B24382 [0,2,0,0,0,0|1,0,0]=3 424 B9R0.79 [C@@H]([C@@H](C(=O)O)S)(C(=O)O)S A17909 [0,2,0,0,0,0|1,0,0]=3 425 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O 36405 [0,2,0,0,0,0|1,0,0]=3 426 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O A13668 [0,2,0,0,0,0|1,0,0]=3 427 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O H60172 [0,2,0,0,0,0|1,0,0]=3 428 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O A15281 [0,2,0,0,0,0|1,0,0]=3 429 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O L12469 [0,2,0,0,0,0|1,0,0]=3 430 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O 17658 [0,2,0,0,0,0|1,0,1]=4 431 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O A10163 [0,2,0,0,0,0|1,0,1]=4 432 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O A12707 [0,2,0,0,0,0|1,0,1]=4 433 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O A14556 [0,2,0,0,0,0|1,0,1]=4 434 B9R0.79 [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O A16187 [0,2,0,0,0,0|1,0,1]=4 435 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O A11264 [0,2,0,0,0,0|1,0,0]=3 436 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O H61201 [0,2,0,0,0,0|1,0,0]=3 437 B7R1.2 C1=CC(=O)OC1=O A12178 [1,0,0,1,0,0|0,0,2]=4 438 B7R1.2 C1=CC(=O)OC1=O H66064 [1,0,0,1,0,0|0,0,2]=4 439 B7R1.2 C1C(=O)COC1=O A14079 [1,0,0,1,0,0|1,0,0]=3 440 B7R1.2 C1C(=O)NC(=O)N1 A12486 [1,0,0,1,0,0|2,0,0]=4 441 B7R1.2 C1C(=O)NC(=O)S1 A13496 [1,0,0,1,0,0|2,0,0]=4 442 B7R1.2 C1C(COC1=O)O L20257 [1,0,0,1,0,0|1,0,1]=4 443 B7R1.2 C1CC(=O)CC1=O L10336 [1,0,0,1,0,0|0,0,0]=2 444 B7R1.2 C1CC(=O)NC1=O A13503 [1,0,0,1,0,0|1,0,0]=3 445 B7R1.2 C1CC(=O)OC1=O A12245 [1,0,0,1,0,0|0,0,0]=2 446 B7R1.2 C1[C@@H](CNC1=O)O H66455 [1,0,0,1,0,0|1,0,1]=4 447 B7R1.2 C1[C@@H](COC1=O)O L20256 [1,0,0,1,0,0|1,0,1]=4 448 B7R1.2 C1[C@H](CNC1=O)O H66006 [1,0,0,1,0,0|1,0,1]=4 449 B7R1.2 C1[C@H](COC1=O)O L20255 [1,0,0,1,0,0|1,0,1]=4 450 B7R1.2 CC1=CC(=O)CC1 A13993 [1,0,0,1,0,0|1,0,0]=3 451 B7R1.2 CC1=CCC(=O)O1 L07602 [1,0,0,1,0,0|0,0,1]=3 452 B7R1.2 CC1CCC(=O)C1 L04940 [1,0,0,1,0,0|1,0,1]=4 453 B7R1.2 CC1CCC(=O)O1 A18872 [1,0,0,1,0,0|0,0,1]=3 454 B7R1.2 CC1COC(=O)O1 A15552 [1,0,0,1,0,0|1,0,1]=4 455 B7R1.2 CN1CCC(=O)C1 H57585 [1,0,0,1,0,0|2,0,0]=4 456 B7R1.3 C1CCC(=O)CC1 33309 [1,0,0,1,0,0|1,0,1]=4 457 B7R1.3 C1CCC(=O)CC1 A15607 [1,0,0,1,0,0|1,0,1]=4 458 B7R1.3 C1CCNC(=O)C1 A12271 [1,0,0,1,0,0|1,0,1]=4 459 B7R1.3 C1CCOC(=O)C1 L04794 [1,0,0,1,0,0|0,0,1]=3 460 B7R1.3 C1CNCCC1=O A13726 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.3 C1COCCC1=O A19010 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.3 C1CSCCC1=O A15872 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.12 CC1CC1C(=O)O H27815 [1,0,0,1,0,0|0,0,1]=3 464 B7R1.18 C1C(CN1)C(=O)O H52294 [1,0,0,1,0,0|1,0,0]=3 465 B7R1.18 C1C(CO1)C(=O)O H57578 [1,0,0,1,0,0|1,0,0]=3 466 B7R1.18 C1CC(C1)C(=O)Cl B20317 [1,0,0,1,0,0|1,0,1]=4 467 B7R1.18 C1CC(C1)C(=O)O A14480 [1,0,0,1,0,0|0,0,1]=3 468 B7R1.18 C1CN[C@@H]1C(=O)O L09668 [1,0,0,1,0,0|1,0,1]=4 469 B7R1.18 CC(=O)C1CCC1 L03521 [1,0,0,1,0,0|1,0,1]=4 470 B7R1.20 C1CC1CC(=O)O L09416 [1,0,0,1,0,0|0,0,1]=3 471 B9R1.35 C1CC(=O)CC1C(=O)O H60414 [0,0,0,1,0,1|0,0,0]=2 472 B9R1.35 C1CC(=O)NC1C(=O)O L09424 [0,0,0,1,0,1|1,0,0]=3 473 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O L11711 [0,0,0,1,0,1|1,0,0]=3 474 B9R1.35 C1CC(=O)N[C@H]1C(=O)O B24678 [0,0,0,1,0,1|1,0,0]=3 475 B9R1.35 C1C[C@@H](C[C@@H]1C(=O)O)N H52122 [0,0,0,1,0,1|1,0,1]=4 476 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N H52040 [0,0,0,1,0,1|1,0,1]=4 477 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O H27194 [0,0,0,1,0,1|0,0,2]=4 478 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)O H27421 [0,0,0,1,0,1|0,0,2]=4 479 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O A11851 [0,0,0,1,0,1|0,0,2]=4 480 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O H27633 [0,0,0,1,0,1|0,0,2]=4 481 B9R1.35 C1[C@H](NCC1=O)C(=O)O H57691 [0,0,0,1,0,1|0,0,0]=2 482 B9R1.82 COC(=O)C1CC(=O)C1 H62110 [0,1,0,1,0,0|0,0,0]=2 483 B5R0.5 C(=O)(C(=O)Cl)Cl A18012 [0,0,0,0,2,0|2,0,0]=4 484 B5R0.5 C(=O)(C(=O)Cl)Cl H31617 [0,0,0,0,2,0|2,0,0]=4 485 B5R0.5 C(=O)(C(=O)N)N A11570 [0,0,0,0,2,0|2,0,0]=4 486 B5R0.5 C(=O)(C(=O)O)N B20344 [0,0,0,0,2,0|1,0,0]=3 487 B5R0.5 C(=O)(C(=O)O)O 33262 [0,0,0,0,2,0|1,0,0]=3 488 B5R0.5 C(=O)(C(=O)O)O 35617 [0,0,0,0,2,0|1,0,0]=3 489 B5R0.5 C(=O)(C(=O)O)O 35619 [0,0,0,0,2,0|1,0,0]=3 490 B5R0.5 C(=O)(C(=O)O)O 35622 [0,0,0,0,2,0|1,0,0]=3 491 B5R0.5 C(=O)(C(=O)O)O 44410 [0,0,0,0,2,0|1,0,0]=3 492 B5R0.5 C(=O)(C(=O)O)O A13866 [0,0,0,0,2,0|1,0,0]=3 493 B5R0.5 C(=O)(C(=O)[O-])N A16532 [0,0,0,0,2,0|1,0,1]=4 494 B5R0.5 C(=O)(C(=O)[O-])[O-] 13426 [0,0,0,0,2,0|1,0,1]=4 495 B5R0.5 C(=O)(C(=O)[O-])[O-] 13452 [0,0,0,0,2,0|1,0,1]=4 496 B5R0.5 C(=O)(C(=O)[O-])[O-] 14113 [0,0,0,0,2,0|1,0,1]=4 497 B5R0.5 C(=O)(C(=O)[O-])[O-] 14685 [0,0,0,0,2,0|1,0,1]=4 498 B5R0.5 C(=O)(C(=O)[O-])[O-] 31116 [0,0,0,0,2,0|1,0,1]=4 499 B5R0.5 C(=O)(C(=O)[O-])[O-] 31124 [0,0,0,0,2,0|1,0,1]=4 500 B5R0.5 C(=O)(C(=O)[O-])[O-] 32430 [0,0,0,0,2,0|1,0,1]=4 501 B5R0.5 C(=O)(C(=O)[O-])[O-] 36228 [0,0,0,0,2,0|1,0,1]=4 502 B5R0.5 C(=O)(C(=O)[O-])[O-] 39261 [0,0,0,0,2,0|1,0,1]=4 503 B5R0.5 C(=O)(C(=O)[O-])[O-] 39454 [0,0,0,0,2,0|1,0,1]=4 504 B5R0.5 C(=O)(C(=O)[O-])[O-] 39573 [0,0,0,0,2,0|1,0,1]=4 505 B5R0.5 C(=O)(C(=O)[O-])[O-] 39625 [0,0,0,0,2,0|1,0,1]=4 506 B5R0.5 C(=O)(C(=O)[O-])[O-] 40757 [0,0,0,0,2,0|1,0,1]=4 507 B5R0.5 C(=O)(C(=O)[O-])[O-] 41759 [0,0,0,0,2,0|1,0,1]=4 508 B5R0.5 C(=O)(C(=O)[O-])[O-] 42112 [0,0,0,0,2,0|1,0,1]=4 509 B5R0.5 C(=O)(C(=O)[O-])[O-] 42898 [0,0,0,0,2,0|1,0,1]=4 510 B5R0.5 C(=O)(C(=O)[O-])[O-] 44149 [0,0,0,0,2,0|1,0,1]=4 511 B5R0.5 C(=O)(C(=O)[O-])[O-] 47123 [0,0,0,0,2,0|1,0,1]=4 512 B5R0.5 C(=O)(C(=O)[O-])[O-] 87758 [0,0,0,0,2,0|1,0,1]=4 513 B5R0.5 C(=O)(C(=O)[O-])[O-] 89620 [0,0,0,0,2,0|1,0,1]=4 514 B5R0.5 C(=O)(C(=O)[O-])[O-] A10263 [0,0,0,0,2,0|1,0,1]=4 515 B5R0.5 C(=O)(C(=O)[O-])[O-] A11648 [0,0,0,0,2,0|1,0,1]=4 516 B5R0.5 C(=O)(C(=O)[O-])[O-] A11689 [0,0,0,0,2,0|1,0,1]=4 517 B5R0.5 C(=O)(C(=O)[O-])[O-] A12289 [0,0,0,0,2,0|1,0,1]=4 518 B5R0.5 C(=O)(C(=O)[O-])[O-] A13479 [0,0,0,0,2,0|1,0,1]=4 519 B5R0.5 C(=O)(C(=O)[O-])[O-] A14933 [0,0,0,0,2,0|1,0,1]=4 520 B5R0.5 C(=O)(C(=O)[O-])[O-] A15365 [0,0,0,0,2,0|1,0,1]=4 521 B5R0.5 C(=O)(C(=O)[O-])[O-] A18420 [0,0,0,0,2,0|1,0,1]=4 522 B5R0.5 C(=O)(C(=O)[O-])[O-] B21411 [0,0,0,0,2,0|1,0,1]=4 523 B5R0.5 C(=O)(C(=O)[O-])[O-] B22956 [0,0,0,0,2,0|1,0,1]=4 524 B5R0.5 C=C(C(=O)O)Br L01194 [0,0,0,0,2,0|1,0,1]=4 525 B5R0.5 C=C(C(=O)O)Cl L00350 [0,0,0,0,2,0|1,0,1]=4 526 B5R0.5 CC(=C)C(=O)Cl L14511 [0,0,0,0,2,0|2,0,0]=4 527 B5R0.5 CC(=C)C(=O)N L15013 [0,0,0,0,2,0|2,0,0]=4 528 B5R0.5 CC(=C)C(=O)O 15546 [0,0,0,0,2,0|1,0,0]=3 529 B5R0.5 CC(=C)C(=O)O A11543 [0,0,0,0,2,0|1,0,0]=3 530 B5R0.5 CC(=C)C(=O)[O-] 41569 [0,0,0,0,2,0|1,0,1]=4 531 B5R0.5 CC(=C)C(=O)[O-] 41621 [0,0,0,0,2,0|1,0,1]=4 532 B5R0.5 CC(=C)C(=O)[O-] L09272 [0,0,0,0,2,0|1,0,1]=4 533 B5R0.5 CC(=O)C(=O)C A14217 [0,0,0,0,2,0|1,0,0]=3 534 B5R0.5 CC(=O)C(=O)O A13875 [0,0,0,0,2,0|0,0,0]=2 535 B5R0.5 CC(=O)C(=O)[O-] A11148 [0,0,0,0,2,0|0,0,1]=3 536 B5R0.5 CC(=O)C(=O)[O-] A16308 [0,0,0,0,2,0|0,0,1]=3 537 B5R0.5 CC(=O)C(=O)[O-] B25204 [0,0,0,0,2,0|0,0,1]=3 538 B5R0.5 CC(C(=O)C)O A13752 [0,0,0,0,2,0|1,0,1]=4 539 B5R0.5 CC(C(=O)O)Br A17569 [0,0,0,0,2,0|1,0,1]=4 540 B5R0.5 CC(C(=O)O)Cl A12860 [0,0,0,0,2,0|1,0,1]=4 541 B5R0.5 CC(C(=O)O)F H25841 [0,0,0,0,2,0|1,0,1]=4 542 B5R0.5 CC(C(=O)O)N A12230 [0,0,0,0,2,0|1,0,1]=4 543 B5R0.5 CC(C(=O)O)O 36415 [0,0,0,0,2,0|0,0,2]=4 544 B5R0.5 CC(C(=O)O)O L14259 [0,0,0,0,2,0|0,0,2]=4 545 B5R0.5 CC(C(=O)O)S L10257 [0,0,0,0,2,0|0,1,1]=4 546 B5R0.5 CC(C)C(=O)O L04038 [0,0,0,0,2,0|1,0,1]=4 547 B5R0.5 C[C@@H](C(=O)O)Cl L09427 [0,0,0,0,2,0|1,0,1]=4 548 B5R0.5 C[C@@H](C(=O)O)N A15804 [0,0,0,0,2,0|1,0,1]=4 549 B5R0.5 C[C@@H](C(=O)O)O A17268 [0,0,0,0,2,0|0,0,2]=4 550 B5R0.5 C[C@@H](C(=O)O)O L13242 [0,0,0,0,2,0|0,0,2]=4 551 B5R0.5 C[C@H](C(=O)O)N A10231 [0,0,0,0,2,0|1,0,1]=4 552 B9R0.55 C(CCC(=O)Cl)CC(=O)Cl A13168 [0,0,0,0,0,2|2,0,0]=4 553 B9R0.55 C(CCC(=O)N)CC(=O)N B24252 [0,0,0,0,0,2|2,0,0]=4 554 B9R0.55 C(CCC(=O)O)CC(=O)O A13705 [0,0,0,0,0,2|1,0,0]=3 555 B9R0.55 CC(=O)CCCCC(=O)O A14810 [0,0,0,0,0,2|0,0,0]=2 556 B9R0.55 CC(=O)NCCCC(=O)O A11039 [0,0,0,0,0,2|0,0,0]=2 557 B9R0.55 CC(=O)NCCNC(=O)C A11866 [0,0,0,0,0,2|1,0,0]=3 558 B9R0.55 CC(=O)OCCOC(=O)C 41910 [0,0,0,0,0,2|1,0,0]=3 559 B9R0.55 CC(C)CCCCC(=O)O H30392 [0,0,0,0,0,2|1,0,1]=4