0 B6R0.3 C=C(Br)C(=O)OC M40168 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.3 C=C(CBr)C(=O)O B40169 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.3 C=C(F)C(=O)OC M40171 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.3 C=C[C@H](C)C(=O)O M60559 [0,0,0,0,0,0|0,0,2]=2 4 B6R0.3 C=C[C@H](N)C(=O)O A40334 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.3 CCC(=O)C(=O)[O-] S40297 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.3 CCN(C)C(=O)Cl E40250 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.3 CCN(C)C(C)=O E40404 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.3 CC[C@@H](C)C(=O)O M40381 [0,0,0,0,0,0|0,0,2]=2 9 B6R0.3 CC[C@@H](N)C(N)=O A40305 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.3 CC[C@H](C)B(O)O B39967 [0,0,0,0,0,0|1,0,3]=4 11 B6R0.3 CC[C@H](N)C(=O)O A40349 [0,0,0,0,0,0|1,0,2]=3 12 B6R0.3 CC[C@H](N)C(=O)O A68376 [0,0,0,0,0,0|1,0,2]=3 13 B6R0.3 CC[C@H](N)C(N)=O A64477 [0,0,0,0,0,0|2,0,2]=4 14 B6R0.3 CC[C@H](O)C(=O)O H23105 [0,0,0,0,0,0|1,0,2]=3 15 B6R0.3 CN[C@@H](C)C(=O)O M68914 [0,0,0,0,0,0|1,0,1]=2 16 B6R0.3 CN[C@H](C)C(=O)O M63076 [0,0,0,0,0,0|1,0,1]=2 17 B6R0.3 COC(=O)[C@@H](C)O M68913 [0,0,0,0,0,0|3,0,1]=4 18 B6R0.3 COC(=O)[C@H](C)O M69777 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.3 CON(C)C(C)=O M3307 [0,0,0,0,0,0|3,0,0]=3 20 B6R0.3 CO[C@@H](C)C(=O)O M11053 [0,0,0,0,0,0|1,0,1]=2 21 B6R0.3 CO[C@@H](C)C(=O)O M69861 [0,0,0,0,0,0|1,0,1]=2 22 B6R0.3 CO[C@H](C)C(=O)O M8894 [0,0,0,0,0,0|1,0,1]=2 23 B6R0.3 C[C@H](CN)C(=O)O A40352 [0,0,0,0,0,0|1,0,2]=3 24 B6R0.3 NC[C@@H](O)C(=O)O A39878 [0,0,0,0,0,0|2,0,2]=4 25 B6R0.3 NC[C@H](N)C(=O)O D39929 [0,0,0,0,0,0|2,0,2]=4 26 B6R0.3 NC[C@H](O)C(=O)O S39877 [0,0,0,0,0,0|2,0,2]=4 27 B6R0.3 N[C@@H](CS)C(=O)O A39926 [0,0,0,0,0,0|2,0,2]=4 28 B6R0.3 N[C@H](CCl)C(=O)O A39869 [0,0,0,0,0,0|2,0,2]=4 29 B6R0.3 N[C@H](CCl)C(=O)O A63558 [0,0,0,0,0,0|2,0,2]=4 30 B6R0.3 N[C@H](CS)C(=O)O A37860 [0,0,0,0,0,0|2,0,2]=4 31 B6R0.3 N[C@H](CS)C(=O)O C67456 [0,0,0,0,0,0|2,0,2]=4 32 B6R0.3 N[C@H](CS)C(=O)O C69203 [0,0,0,0,0,0|2,0,2]=4 33 B6R0.3 O=C(O)[C@@H](Br)CBr D39848 [0,0,0,0,0,0|2,0,2]=4 34 B6R0.3 O=C(O)[C@@H](O)CO D38851 [0,0,0,0,0,0|2,0,2]=4 35 B5R0.1 C#CCC(=O)O B38084 [1,0,0,0,0,0|0,0,3]=4 36 B5R0.1 CC#CC(=O)O B67945 [1,0,0,0,0,0|0,0,2]=3 37 B5R0.1 CNCC(=O)O M68590 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.1 CNCC(N)=O M68358 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 COCC(=O)O M69331 [1,0,0,0,0,0|1,0,1]=3 40 B5R0.1 NOCC(=O)O C40302 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.1 O=C(O)\C=C\Br B9431 [1,0,0,0,0,0|1,0,0]=2 42 B5R0.3 C=CC(=O)NC M37664 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.3 CCC(=N)NO H39883 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.3 CCC(=O)CO H36713 [1,0,0,0,0,0|1,0,2]=4 45 B5R0.3 COC(=O)CO M67586 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.3 CO[C@@H](C)CO M68380 [1,0,0,0,0,0|1,0,2]=4 47 B5R0.3 CO[C@H](C)CO M68381 [1,0,0,0,0,0|1,0,2]=4 48 B5R0.3 O=CC(Br)C=O B2627 [1,0,0,0,0,0|2,0,1]=4 49 B5R0.5 C=C(F)C(=O)O F39831 [1,0,0,0,0,0|1,0,0]=2 50 B5R0.5 CC(=O)C(=O)[O-] C43424 [1,0,0,0,0,0|1,0,1]=3 51 B5R0.5 CC(C)B(O)O P39893 [1,0,0,0,0,0|1,0,2]=4 52 B5R0.5 CC(C)C(=N)N B40303 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.5 CC(C)C(N)=O I4848 [1,0,0,0,0,0|1,0,1]=3 54 B5R0.5 CC(C)C(N)=S M3101 [1,0,0,0,0,0|1,1,1]=4 55 B5R0.5 CC(C)[S@](=O)[O-] S66891 [1,0,0,0,0,0|1,0,2]=4 56 B5R0.5 CC(O)C(=O)[O-] C60888 [1,0,0,0,0,0|1,0,2]=4 57 B5R0.5 CN(C)C(=S)Cl D8332 [1,0,0,0,0,0|2,1,0]=4 58 B5R0.5 CN(N)C(N)=O M1991 [1,0,0,0,0,0|3,0,0]=4 59 B5R0.5 C[C@@H](Cl)C(=O)O C60901 [1,0,0,0,0,0|1,0,1]=3 60 B5R0.5 C[C@@H](N)C(N)=O A69602 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.5 C[C@@H](O)C(N)=O H68918 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.5 C[C@H](N)C(=O)O A39925 [1,0,0,0,0,0|1,0,1]=3 63 B5R0.5 C[C@H](N)C(=O)O A60902 [1,0,0,0,0,0|1,0,1]=3 64 B5R0.5 O=C(O)C(=O)O A69569 [1,0,0,0,0,0|2,0,0]=3 65 B5R0.5 O=C(O)C(=O)O E39942 [1,0,0,0,0,0|2,0,0]=3 66 B7R0.5 C=CC[C@@H](N)C(=O)O A41371 [0,1,0,0,0,0|1,0,2]=4 67 B7R0.5 C=CC[C@H](N)C(=O)O A68612 [0,1,0,0,0,0|1,0,2]=4 68 B7R0.5 CCC=C(C)C(=O)O M39198 [0,1,0,0,0,0|0,0,0]=1 69 B7R0.5 CCC[C@@H](N)C(=O)O N40406 [0,1,0,0,0,0|1,0,2]=4 70 B7R0.5 CCC[C@H](O)C(=O)O H40390 [0,1,0,0,0,0|1,0,2]=4 71 B7R0.5 CCOC(=O)C(=O)O E36772 [0,1,0,0,0,0|1,0,1]=3 72 B7R0.5 CCOC(=O)C(C)=O E60800 [0,1,0,0,0,0|2,0,1]=4 73 B7R0.5 CCOC(=O)C(N)=O E60589 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.5 CC\C=C(/C)C(=O)O M41462 [0,1,0,0,0,0|0,0,0]=1 75 B7R0.5 COC[C@@H](N)C(=O)O A40353 [0,1,0,0,0,0|1,0,2]=4 76 B7R0.5 COC[C@@H](N)C(=O)O A61058 [0,1,0,0,0,0|1,0,2]=4 77 B7R0.5 COC[C@H](Br)C(=O)O B40233 [0,1,0,0,0,0|1,0,2]=4 78 B7R0.5 COC[C@H](N)C(=O)O A40354 [0,1,0,0,0,0|1,0,2]=4 79 B7R0.5 COC[C@H](N)C(=O)O A67760 [0,1,0,0,0,0|1,0,2]=4 80 B7R0.5 NCC[C@@H](N)C(=O)O D40355 [0,1,0,0,0,0|1,0,2]=4 81 B7R0.5 NCC[C@H](F)C(=O)O A63044 [0,1,0,0,0,0|1,0,2]=4 82 B7R0.5 NCC[C@H](N)C(=O)O D37858 [0,1,0,0,0,0|1,0,2]=4 83 B7R0.5 NCC[C@H](N)C(=O)O D68313 [0,1,0,0,0,0|1,0,2]=4 84 B7R0.5 NCC[C@H](O)C(=O)O A39157 [0,1,0,0,0,0|1,0,2]=4 85 B7R0.5 N[C@@H](CCBr)C(=O)O A37762 [0,1,0,0,0,0|1,0,2]=4 86 B7R0.5 N[C@@H](CCO)C(=O)O A68603 [0,1,0,0,0,0|1,0,2]=4 87 B7R0.5 N[C@@H](CCS)C(=O)O H68345 [0,1,0,0,0,0|1,0,2]=4 88 B7R0.5 N[C@H](CCO)C(=O)O A68363 [0,1,0,0,0,0|1,0,2]=4 89 B7R0.5 N[C@H](CCS)C(=O)O A66150 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.10 C=C(CBr)C(=O)OC M36843 [0,1,0,0,0,0|1,0,2]=4 91 B7R0.10 C=C(CO)C(=O)OC M7022 [0,1,0,0,0,0|1,0,2]=4 92 B7R0.10 CC(=N/O)\C(C)=N\O B68610 [0,1,0,0,0,0|3,0,0]=4 93 B7R0.10 CCC(=O)C(=O)CC H41459 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.10 CCC(=O)N(C)OC M40411 [0,1,0,0,0,0|3,0,0]=4 95 B7R0.10 CC[C@@H](N)C(=O)OC M61982 [0,1,0,0,0,0|1,0,2]=4 96 B7R0.10 CC[C@H](Br)C(=O)OC M68973 [0,1,0,0,0,0|1,0,2]=4 97 B7R0.10 CC[C@H](N)C(=O)OC M40408 [0,1,0,0,0,0|1,0,2]=4 98 B7R0.10 CC[C@H](N)C(=O)OC M41330 [0,1,0,0,0,0|1,0,2]=4 99 B7R0.10 CC[C@H](N)C(=O)OC M41334 [0,1,0,0,0,0|1,0,2]=4 100 B7R0.10 CN[C@@H](C)C(=O)OC M62351 [0,1,0,0,0,0|1,0,1]=3 101 B7R0.10 COC(=O)C(=O)CBr M2726 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.10 COC(=O)[C@@H](C)CBr M41268 [0,1,0,0,0,0|1,0,2]=4 103 B7R0.10 COC(=O)[C@@H](C)CO M25480 [0,1,0,0,0,0|1,0,2]=4 104 B7R0.10 COC(=O)[C@H](C)CO M40393 [0,1,0,0,0,0|1,0,2]=4 105 B7R0.10 CON(C)C(=O)CCl C40248 [0,1,0,0,0,0|3,0,0]=4 106 B7R0.13 C#CC(C)(C)C(=O)O D24314 [0,1,0,0,0,0|0,0,3]=4 107 B7R0.13 C=CC(C)(C)C(=O)O D37320 [0,1,0,0,0,0|0,0,2]=3 108 B7R0.13 CC(C)(C#N)C(=O)O C62304 [0,1,0,0,0,0|1,0,2]=4 109 B7R0.13 CC(C)(CF)C(=O)O F41272 [0,1,0,0,0,0|1,0,2]=4 110 B7R0.13 CC(C)(CO)C(=O)O H68365 [0,1,0,0,0,0|1,0,2]=4 111 B7R0.13 CC[C@@](C)(N)C(=O)O K69340 [0,1,0,0,0,0|0,0,2]=3 112 B7R0.13 CC[C@](C)(N)C(=O)O K68055 [0,1,0,0,0,0|0,0,2]=3 113 B7R0.13 C[C@@](N)(CO)C(=O)O M36868 [0,1,0,0,0,0|1,0,2]=4 114 B7R0.13 C[C@](N)(CO)C(=O)O A32019 [0,1,0,0,0,0|1,0,2]=4 115 B7R0.13 C[C@](O)(CBr)C(=O)O B40235 [0,1,0,0,0,0|1,0,2]=4 116 B7R0.15 CCC(CC)C(=O)[O-] M43580 [0,1,0,0,0,0|0,0,3]=4 117 B7R0.15 O=C(O)C(CBr)CBr B40213 [0,1,0,0,0,0|1,0,2]=4 118 B7R0.15 O=C(O)C(CS)CS M67176 [0,1,0,0,0,0|1,0,2]=4 119 B7R0.16 CC(C)C(=O)C(=O)[O-] S41304 [0,1,0,0,0,0|1,0,2]=4 120 B7R0.16 CC(C)[C@@H](N)C(=O)O A60652 [0,1,0,0,0,0|1,0,2]=4 121 B7R0.16 CC(C)[C@@H](O)C(=O)O H64151 [0,1,0,0,0,0|1,0,2]=4 122 B7R0.16 CC(C)[C@H](O)C(=O)O H40392 [0,1,0,0,0,0|1,0,2]=4 123 B7R0.16 CC(O)C(N)C(=O)O T61081 [0,1,0,0,0,0|1,0,2]=4 124 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A67434 [0,1,0,0,0,0|1,0,2]=4 125 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O A68604 [0,1,0,0,0,0|1,0,2]=4 126 B7R0.16 O=C(O)C(=O)C(Br)Br D39815 [0,1,0,0,0,0|2,0,1]=4 127 B7R1.4 CC1=C(Br)C=NO1 B40106 [0,0,0,1,0,0|3,0,0]=4 128 B7R1.4 CC1=C(Br)SC=C1 B12699 [0,0,0,1,0,0|1,1,1]=4 129 B7R1.4 CC1=C(Cl)SC=C1 C39173 [0,0,0,1,0,0|1,1,1]=4 130 B7R1.4 CC1=C(N)NN=C1 M13606 [0,0,0,1,0,0|3,0,0]=4 131 B7R1.4 CC1=C(N)ON=C1 M40180 [0,0,0,1,0,0|2,0,0]=3 132 B7R1.4 CC1=CNC=C1C D12050 [0,0,0,1,0,0|3,0,0]=4 133 B7R1.4 CC1=CNN=C1Br B10968 [0,0,0,1,0,0|3,0,0]=4 134 B7R1.4 CC1=CNN=C1C D22811 [0,0,0,1,0,0|3,0,0]=4 135 B7R1.4 CC1=CNN=C1C D60965 [0,0,0,1,0,0|3,0,0]=4 136 B7R1.4 CC1=CSC=C1Br B40866 [0,0,0,1,0,0|3,0,0]=4 137 B7R1.4 CN1CCNC1=O M40241 [0,0,0,1,0,0|2,0,1]=4 138 B7R1.4 C[C@@H]1OCCC1=O M41223 [0,0,0,1,0,0|2,0,1]=4 139 B7R1.4 C[C@H]1CCCC1=O M41458 [0,0,0,1,0,0|1,0,2]=4 140 B7R1.4 C[C@H]1CCNC1=O M41257 [0,0,0,1,0,0|1,0,2]=4 141 B7R1.4 C[C@H]1CCOC1=O M41224 [0,0,0,1,0,0|0,0,2]=3 142 B7R1.4 N[C@@H]1CCOC1=O H68344 [0,0,0,1,0,0|1,0,2]=4 143 B7R1.4 N[C@H]1CCOC1=O A40300 [0,0,0,1,0,0|1,0,2]=4 144 B7R1.4 N[C@H]1CCOC1=O A40335 [0,0,0,1,0,0|1,0,2]=4 145 B7R1.4 O=C1CCC=C1Br B3409 [0,0,0,1,0,0|2,0,0]=3 146 B7R1.4 O=C1CCC=C1O H41119 [0,0,0,1,0,0|2,0,0]=3 147 B7R1.4 O=C1OCC[C@@H]1Br B31114 [0,0,0,1,0,0|1,0,2]=4 148 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O M59914 [0,0,0,1,0,0|0,0,2]=3 149 B7R1.12 C[C@@H]1C[C@H]1C(=O)O M24588 [0,0,0,1,0,0|0,0,2]=3 150 B7R1.12 C[C@H]1C[C@H]1C(=O)O M24546 [0,0,0,1,0,0|0,0,2]=3 151 B7R1.12 C[C@H]1C[C@H]1C(=O)O M59857 [0,0,0,1,0,0|0,0,2]=3 152 B7R1.12 O=C(O)C1CC1F F20460 [0,0,0,1,0,0|1,0,2]=4 153 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F F8695 [0,0,0,1,0,0|1,0,2]=4 154 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I K67056 [0,0,0,1,0,0|1,0,2]=4 155 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F18516 [0,0,0,1,0,0|1,0,2]=4 156 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F21701 [0,0,0,1,0,0|1,0,2]=4 157 B7R1.12 O=C(O)[C@H]1C[C@@H]1F F21702 [0,0,0,1,0,0|1,0,2]=4 158 B7R1.18 CC(=O)C1CCC1 C22926 [0,0,0,1,0,0|1,0,2]=4 159 B7R1.18 NC(=O)C1CCC1 C36760 [0,0,0,1,0,0|1,0,2]=4 160 B7R1.18 O=C(O)C1CCC1 C39184 [0,0,0,1,0,0|0,0,2]=3 161 B7R1.18 O=C(O)C1CNC1 A0022 [0,0,0,1,0,0|1,0,2]=4 162 B7R1.18 O=C(O)C1CNC1 A62344 [0,0,0,1,0,0|1,0,2]=4 163 B7R1.18 O=C(O)[C@@H]1CCN1 A0692 [0,0,0,1,0,0|1,0,1]=3 164 B7R1.18 O=C(O)[C@@H]1CCN1 A0705 [0,0,0,1,0,0|1,0,1]=3 165 B7R1.18 O=C(O)[C@@H]1CCO1 X60210 [0,0,0,1,0,0|1,0,1]=3 166 B7R1.18 O=C(O)[C@@H]1CCO1 X6939 [0,0,0,1,0,0|1,0,1]=3 167 B7R1.18 O=C(O)[C@H]1CCN1 A0706 [0,0,0,1,0,0|1,0,1]=3 168 B7R1.18 O=C(O)[C@H]1CCN1 A40336 [0,0,0,1,0,0|1,0,1]=3 169 B7R1.18 O=C(O)[C@H]1CCO1 X60294 [0,0,0,1,0,0|1,0,1]=3 170 B7R1.19 CC1(C(=O)Cl)CC1 M21667 [0,0,0,1,0,0|1,0,2]=4 171 B7R1.19 CC1(C(=O)O)CC1 M10729 [0,0,0,1,0,0|0,0,2]=3 172 B7R1.19 CC1(C(N)=O)CC1 M41258 [0,0,0,1,0,0|1,0,2]=4 173 B7R1.19 NC1(C(=O)O)CC1 A7850 [0,0,0,1,0,0|1,0,2]=4 174 B7R1.19 O=C(O)C1(Br)CC1 B40170 [0,0,0,1,0,0|1,0,2]=4 175 B7R1.19 O=C(O)C1(F)CC1 F32122 [0,0,0,1,0,0|1,0,2]=4 176 B7R1.19 O=C(O)C1(O)CC1 H13746 [0,0,0,1,0,0|1,0,2]=4 177 B7R0.2 CCC(=O)CC(C)=O H69646 [0,0,0,0,0,1|2,0,1]=4 178 B7R0.2 CCC(=O)OC(C)=O A41227 [0,0,0,0,0,1|2,0,1]=4 179 B7R0.2 CC[C@H](C)CC(=O)O M41552 [0,0,0,0,0,1|0,0,2]=3 180 B7R0.2 CC[C@H](N)CC(=O)O A69512 [0,0,0,0,0,1|1,0,2]=4 181 B7R0.2 COC(=O)CC(=O)Cl M40174 [0,0,0,0,0,1|3,0,0]=4 182 B7R0.2 COC(=O)CC(=O)O M37882 [0,0,0,0,0,1|2,0,0]=3 183 B7R0.2 COC(=O)CC(=O)[O-] P67199 [0,0,0,0,0,1|2,0,1]=4 184 B4R0.1 C=C(Br)CO B39863 [2,0,0,0,0,0|1,0,1]=4 185 B4R0.1 C=C(I)CO I9998 [2,0,0,0,0,0|1,0,1]=4 186 B4R0.1 CC(=O)CN A38843 [2,0,0,0,0,0|1,0,1]=4 187 B4R0.1 CC(=O)CO H60801 [2,0,0,0,0,0|1,0,1]=4 188 B4R0.1 CC(=O)NN A64932 [2,0,0,0,0,0|2,0,0]=4 189 B4R0.1 CC(C)=CBr B2881 [2,0,0,0,0,0|1,0,0]=3 190 B4R0.1 CC(C)NO P39934 [2,0,0,0,0,0|1,0,1]=4 191 B4R0.1 CC(N)=NO H37897 [2,0,0,0,0,0|2,0,0]=4 192 B4R0.1 CCC(N)=O P68920 [2,0,0,0,0,0|1,0,1]=4 193 B6R0.1 CC#CC(=O)OC M62298 [1,1,0,0,0,0|0,0,2]=4 194 B6R0.1 CC=CC(=O)CC H41457 [1,1,0,0,0,0|1,0,0]=3 195 B6R0.1 CCOC(=O)CO E37817 [1,1,0,0,0,0|1,0,1]=4 196 B6R0.1 CCOC(=O)OC E40254 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.1 COC(=O)\C=C/Br B3417 [1,1,0,0,0,0|1,0,0]=3 198 B6R0.1 COC(=O)\C=C/I I2748 [1,1,0,0,0,0|1,0,0]=3 199 B6R0.1 COC(=O)\C=C\I M40173 [1,1,0,0,0,0|1,0,0]=3 200 B6R0.2 CC(=O)C=C(C)N A41256 [1,1,0,0,0,0|1,0,0]=3 201 B6R0.2 CC(C)=CB(O)O D3007 [1,1,0,0,0,0|1,0,1]=4 202 B6R0.2 C[C@@H](N)CC(=O)O A37837 [1,1,0,0,0,0|0,0,2]=4 203 B6R0.2 C[C@@H](N)CC(=O)O A40348 [1,1,0,0,0,0|0,0,2]=4 204 B6R0.2 C[C@H](N)CC(=O)O A40265 [1,1,0,0,0,0|0,0,2]=4 205 B6R0.2 C[C@H](O)CC(=O)O H38871 [1,1,0,0,0,0|0,0,2]=4 206 B6R0.4 C=CCCC(=O)O P37823 [1,1,0,0,0,0|0,0,2]=4 207 B6R0.4 C=C\C=C/C(=O)O P41118 [1,1,0,0,0,0|0,0,1]=3 208 B6R0.4 CNCCC(=O)O M40350 [1,1,0,0,0,0|0,0,2]=4 209 B6R0.4 COC=CC(C)=O M41222 [1,1,0,0,0,0|1,0,0]=3 210 B6R0.4 COCCC(=O)O M40255 [1,1,0,0,0,0|0,0,2]=4 211 B6R0.4 O=C(O)CCCBr B39154 [1,1,0,0,0,0|0,0,2]=4 212 B6R0.4 O=C(O)CCCCl C40232 [1,1,0,0,0,0|0,0,2]=4 213 B6R0.4 O=C(O)\C=C\CBr B37272 [1,1,0,0,0,0|0,0,0]=2 214 B6R0.9 CCN(C=O)CC D68184 [1,1,0,0,0,0|1,0,1]=4 215 B6R0.9 COC(C=O)OC D38564 [1,1,0,0,0,0|1,0,1]=4 216 B6R0.7 CC(C)(Br)C(N)=O B38472 [1,1,0,0,0,0|1,0,1]=4 217 B6R0.7 CC(C)(C)C(=O)[O-] P36605 [1,1,0,0,0,0|0,0,2]=4 218 B6R0.7 CC(C)(C)C(=O)[O-] S41305 [1,1,0,0,0,0|0,0,2]=4 219 B6R0.7 CC(C)(C)C(N)=O T40403 [1,1,0,0,0,0|1,0,1]=4 220 B6R0.7 CC(C)(F)C(=O)O F60900 [1,1,0,0,0,0|0,0,1]=3 221 B6R0.7 CC(C)(O)C(N)=O H40266 [1,1,0,0,0,0|1,0,1]=4 222 B6R0.7 CC(F)(F)C(=O)O D39849 [1,1,0,0,0,0|1,0,1]=4 223 B8R0.2 COC(=O)[C@@H](C)C(=O)O M38995 [0,1,0,0,0,1|2,0,0]=4 224 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O A61564 [0,1,0,0,0,1|1,0,1]=4 225 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O A68038 [0,1,0,0,0,1|1,0,1]=4 226 B8R0.5 CCC\C(C)=C\C(=O)O M62391 [0,1,0,0,0,1|0,0,1]=3 227 B8R0.19 CCC(=O)CC(=O)OC M39036 [0,1,0,0,0,1|1,0,1]=4 228 B8R0.19 CNC(C)=CC(=O)OC M41506 [0,1,0,0,0,1|1,0,0]=3 229 B8R0.19 COC(=O)CC(=O)OC D60836 [0,1,0,0,0,1|2,0,0]=4 230 B8R0.19 COC(=O)\C=C(/C)OC M5601 [0,1,0,0,0,1|1,0,0]=3 231 B8R0.23 C[C@@H](CC(=O)O)C(=O)O M41232 [0,1,0,0,0,1|1,0,1]=4 232 B8R0.3 CCN[C@@H](C)C(=O)OC M32327 [0,2,0,0,0,0|0,0,2]=4 233 B8R0.3 CCOC(=O)C(=O)CC E67705 [0,2,0,0,0,0|1,0,1]=4 234 B8R0.3 CCOC(=O)[C@@H](C)CC E43888 [0,2,0,0,0,0|0,0,2]=4 235 B8R0.12 C=CCC(C)(C)C(=O)O D38170 [0,2,0,0,0,0|0,0,2]=4 236 B8R0.13 COC(=O)C(C)(C)C=O M41471 [0,2,0,0,0,0|1,0,1]=4 237 B8R0.20 COC(=O)C(OC)OC M40396 [0,2,0,0,0,0|1,0,1]=4 238 B8R0.36 CCC(N)(CC)C(=O)O A67712 [0,2,0,0,0,0|0,0,2]=4 239 B8R0.37 C=C(Cl)C(C)(C)C(=O)O C65037 [0,2,0,0,0,0|0,0,2]=4 240 B8R0.37 CC(C)(C(=O)O)C(=O)O D67941 [0,2,0,0,0,0|1,0,1]=4 241 B8R0.37 CC(C)[C@@](C)(N)C(=O)O A41587 [0,2,0,0,0,0|0,0,2]=4 242 B8R0.37 CC(C)[C@](C)(N)C(=O)O A24143 [0,2,0,0,0,0|0,0,2]=4 243 B8R0.27 CC(C)(C)C(=O)C(=O)O D41469 [0,2,0,0,0,0|1,0,1]=4 244 B8R0.18 CC(C)[C@@H](CN)C(=O)O A41589 [0,2,0,0,0,0|0,0,2]=4 245 B8R0.18 CC(C)[C@H](CN)C(=O)O A41588 [0,2,0,0,0,0|0,0,2]=4 246 B8R0.18 CN[C@H](C(=O)O)C(C)C M60653 [0,2,0,0,0,0|0,0,2]=4 247 B8R0.18 CN[C@H](C(=O)O)[C@@H](C)O M68349 [0,2,0,0,0,0|0,0,2]=4 248 B6R1.2 CC1=CC=NO1 M24354 [1,0,0,1,0,0|2,0,0]=4 249 B6R1.2 NC1=CC=NO1 X67704 [1,0,0,1,0,0|2,0,0]=4 250 B6R1.2 O=C1C=CCC1 C26583 [1,0,0,1,0,0|1,0,0]=3 251 B6R1.2 O=C1C=CCO1 F5673 [1,0,0,1,0,0|0,0,0]=2 252 B6R1.2 O=C1C=CNN1 P32282 [1,0,0,1,0,0|2,0,0]=4 253 B6R1.2 O=C1C=CSN1 T60536 [1,0,0,1,0,0|2,0,0]=4 254 B6R1.2 O=C1NC=CO1 X39828 [1,0,0,1,0,0|1,0,1]=4 255 B6R1.2 OC1=NNC=C1 P24482 [1,0,0,1,0,0|2,0,0]=4 256 B6R1.10 O=S1(=O)C=CC1 T5975 [1,0,0,1,0,0|1,0,1]=4 257 B6R1.11 O=C(O)C1CC1 C69104 [1,0,0,1,0,0|0,0,2]=4 258 B6R1.4 C[C@@H]1OCC1=O M61882 [1,0,0,1,0,0|1,0,1]=4 259 B8R1.1 C=C[C@@H]1COC(=O)C1 V64256 [0,0,0,1,0,1|0,0,2]=4 260 B8R1.1 C=C[C@@H]1COC(=O)C1 V64417 [0,0,0,1,0,1|0,0,2]=4 261 B8R1.1 COC1=CC(=O)CC1 M61379 [0,0,0,1,0,1|2,0,0]=4 262 B8R1.1 COC1=CC(=O)NC1 M41169 [0,0,0,1,0,1|2,0,0]=4 263 B8R1.1 O=C1C=C(CBr)CO1 B31582 [0,0,0,1,0,1|1,0,1]=4 264 B8R1.1 O=C1C=C(CI)CO1 I6261 [0,0,0,1,0,1|1,0,1]=4 265 B8R1.1 O=C1C=C(CO)CO1 H1535 [0,0,0,1,0,1|1,0,1]=4 266 B8R1.4 CC1=CC(=O)NN=C1 M5789 [0,0,0,1,0,1|2,0,0]=4 267 B8R1.4 CC1=CC(O)=CN=C1 H23648 [0,0,0,1,0,1|2,0,0]=4 268 B8R1.4 CC1=CC(O)=NC=C1 M18825 [0,0,0,1,0,1|1,0,1]=4 269 B8R1.4 CC1=CC=CC(=O)N1 M23064 [0,0,0,1,0,1|1,0,1]=4 270 B8R1.4 CC1=CC=NC(O)=N1 M68180 [0,0,0,1,0,1|1,0,1]=4 271 B8R1.4 CC1=CN=CC(O)=N1 M67557 [0,0,0,1,0,1|2,0,0]=4 272 B8R1.4 CN1CCOC(=O)C1 M41260 [0,0,0,1,0,1|1,0,1]=4 273 B8R1.18 CC1=C(C)NC(N)=N1 D41246 [0,0,0,1,0,1|2,0,0]=4 274 B8R1.18 CC1=C(C)OC(=O)O1 D39178 [0,0,0,1,0,1|0,0,0]=2 275 B8R1.18 CC1=C(C)SC(Br)=N1 B37797 [0,0,0,1,0,1|1,1,0]=4 276 B8R1.18 CC1=C(C)SC(N)=N1 D41205 [0,0,0,1,0,1|1,1,0]=4 277 B8R1.18 CC1=C(C)SC(N)=N1 D41367 [0,0,0,1,0,1|1,1,0]=4 278 B8R1.18 CC1=CC(=O)C[C@@H]1C D43712 [0,0,0,1,0,1|1,0,1]=4 279 B8R1.18 CC1=CC(=O)OC1=O C60582 [0,0,0,1,0,1|1,0,0]=3 280 B8R1.18 CC1=CC(=O)O[C@@H]1O H32216 [0,0,0,1,0,1|1,0,1]=4 281 B8R1.18 CC1=NC(C)=C(C)O1 T43377 [0,0,0,1,0,1|1,0,0]=3 282 B8R1.18 C[C@@H]1NC(=O)OC1=O M40162 [0,0,0,1,0,1|1,0,1]=4 283 B8R1.18 C[C@H]1CC(=O)OC1=O M41122 [0,0,0,1,0,1|1,0,1]=4 284 B8R1.18 O=C1C=C(Br)C(=O)O1 B69515 [0,0,0,1,0,1|2,0,0]=4 285 B8R1.31 CC1NCC1C(=O)O M27890 [0,0,0,1,0,1|1,0,1]=4 286 B8R1.31 CN1CC[C@@H]1C(=O)O M22677 [0,0,0,1,0,1|1,0,1]=4 287 B8R1.31 O=C(O)[C@@H]1CNC1=O X11510 [0,0,0,1,0,1|2,0,0]=4 288 B8R1.34 O=C(O)C=C1CCC1 C10691 [0,0,0,1,0,1|0,0,1]=3 289 B8R1.34 O=C(O)CC1CCC1 C24745 [0,0,0,1,0,1|0,0,2]=4 290 B8R1.5 CC1=C(O)C=CC=N1 H10468 [0,1,0,1,0,0|1,0,1]=4 291 B8R1.5 CC1=C(O)C=CN=C1 M43132 [0,1,0,1,0,0|1,0,1]=4 292 B8R1.5 CC1=C(O)C=NC=C1 H12910 [0,1,0,1,0,0|1,0,1]=4 293 B8R1.5 CC1=CC=CNC1=O M68618 [0,1,0,1,0,0|1,0,1]=4 294 B8R1.5 CC1=CC=NNC1=O M5790 [0,1,0,1,0,0|1,0,1]=4 295 B8R1.5 CC1=CN=CN=C1O H41028 [0,1,0,1,0,0|1,0,1]=4 296 B8R1.5 CC1=NC=CN=C1O H14600 [0,1,0,1,0,0|1,0,1]=4 297 B8R1.5 O=C1CCCC=C1Br B3408 [0,1,0,1,0,0|2,0,0]=4 298 B8R1.5 O=C1OC=CC=C1O H39075 [0,1,0,1,0,0|1,0,1]=4 299 B8R1.7 O=C(O)C1=CC=CN1 P24658 [0,1,0,1,0,0|0,0,2]=4 300 B8R1.7 O=C(O)C1=CC=CO1 F38499 [0,1,0,1,0,0|0,0,2]=4 301 B8R1.7 O=C(O)C1=CC=CS1 T69312 [0,1,0,1,0,0|0,0,2]=4 302 B8R1.7 O=C(O)C1=CC=NO1 K40064 [0,1,0,1,0,0|1,0,1]=4 303 B8R1.7 O=C(O)C1=CC=NS1 T40063 [0,1,0,1,0,0|1,0,1]=4 304 B8R1.7 O=C(O)C1=CCCC1 C43305 [0,1,0,1,0,0|0,0,0]=2 305 B8R1.7 O=C(O)C1=CN=CO1 O9363 [0,1,0,1,0,0|1,0,1]=4 306 B8R1.7 O=C(O)C1=CN=CS1 T2164 [0,1,0,1,0,0|1,0,1]=4 307 B8R1.7 O=C(O)C1=CNN=C1 P10474 [0,1,0,1,0,0|1,0,1]=4 308 B8R1.7 O=C(O)C1=CNN=N1 T38190 [0,1,0,1,0,0|2,0,0]=4 309 B8R1.7 O=C(O)C1=COC=C1 F14351 [0,1,0,1,0,0|0,0,2]=4 310 B8R1.7 O=C(O)C1=COC=N1 X9342 [0,1,0,1,0,0|1,0,1]=4 311 B8R1.7 O=C(O)C1=COCC1 D8190 [0,1,0,1,0,0|0,0,0]=2 312 B8R1.7 O=C(O)C1=CON=C1 X24704 [0,1,0,1,0,0|1,0,1]=4 313 B8R1.7 O=C(O)C1=CSC=C1 T12825 [0,1,0,1,0,0|0,0,2]=4 314 B8R1.7 O=C(O)C1=CSC=N1 T2163 [0,1,0,1,0,0|1,0,1]=4 315 B8R1.7 O=C(O)C1=CSN=C1 T40062 [0,1,0,1,0,0|1,0,1]=4 316 B8R1.7 O=C(O)C1=CSN=N1 T61264 [0,1,0,1,0,0|2,0,0]=4 317 B8R1.7 O=C(O)C1=NC=CN1 I37951 [0,1,0,1,0,0|1,0,1]=4 318 B8R1.7 O=C(O)C1=NC=CS1 T9224 [0,1,0,1,0,0|1,0,1]=4 319 B8R1.7 O=C(O)C1=NNC=C1 P9459 [0,1,0,1,0,0|1,0,1]=4 320 B8R1.7 O=C(O)C1=NOC=C1 I12360 [0,1,0,1,0,0|1,0,1]=4 321 B8R1.7 O=C(O)C1=NON=C1 X39804 [0,1,0,1,0,0|2,0,0]=4 322 B8R1.7 O=C(O)C1=NSC=C1 I6110 [0,1,0,1,0,0|1,0,1]=4 323 B8R1.7 O=C(O)C1CC=CC1 C11537 [0,1,0,1,0,0|0,0,2]=4 324 B8R1.7 O=C(O)C1CCCC1 C23144 [0,1,0,1,0,0|0,0,2]=4 325 B8R1.7 O=C(O)[C@@H]1C=CCN1 D41170 [0,1,0,1,0,0|0,0,2]=4 326 B8R1.7 O=C(O)[C@@H]1C=CCN1 D41356 [0,1,0,1,0,0|0,0,2]=4 327 B8R1.7 O=C(O)[C@@H]1CCCN1 P69799 [0,1,0,1,0,0|0,0,2]=4 328 B8R1.7 O=C(O)[C@@H]1CCCO1 T37842 [0,1,0,1,0,0|0,0,2]=4 329 B8R1.7 O=C(O)[C@@H]1CCCO1 X25975 [0,1,0,1,0,0|0,0,2]=4 330 B8R1.7 O=C(O)[C@@H]1CCCS1 T41225 [0,1,0,1,0,0|0,0,2]=4 331 B8R1.7 O=C(O)[C@@H]1CCNC1 P12309 [0,1,0,1,0,0|0,0,2]=4 332 B8R1.7 O=C(O)[C@@H]1CCNC1 P6961 [0,1,0,1,0,0|0,0,2]=4 333 B8R1.7 O=C(O)[C@@H]1CCOC1 T1673 [0,1,0,1,0,0|0,0,2]=4 334 B8R1.7 O=C(O)[C@@H]1COCN1 X40338 [0,1,0,1,0,0|1,0,1]=4 335 B8R1.7 O=C(O)[C@H]1CCCO1 T25974 [0,1,0,1,0,0|0,0,2]=4 336 B8R1.7 O=C(O)[C@H]1CCNC1 P1152 [0,1,0,1,0,0|0,0,2]=4 337 B8R1.7 O=C(O)[C@H]1CCNC1 P1524 [0,1,0,1,0,0|0,0,2]=4 338 B8R1.7 O=C(O)[C@H]1CCNC1 P15767 [0,1,0,1,0,0|0,0,2]=4 339 B8R1.7 O=C(O)[C@H]1CCNC1 P41372 [0,1,0,1,0,0|0,0,2]=4 340 B8R1.7 O=C(O)[C@H]1CCOC1 T0394 [0,1,0,1,0,0|0,0,2]=4 341 B8R1.7 O=C(O)[C@H]1CCOC1 T0395 [0,1,0,1,0,0|0,0,2]=4 342 B8R1.7 O=C(O)[C@H]1CSCN1 T63317 [0,1,0,1,0,0|1,0,1]=4 343 B8R1.7 OB(O)C1=CCCC1 C41265 [0,1,0,1,0,0|1,0,1]=4 344 B8R1.23 C=C1CC(C(=O)O)C1 M10240 [0,1,0,1,0,0|0,0,2]=4 345 B8R1.23 CC1CC(C(=O)O)C1 M14949 [0,1,0,1,0,0|0,0,2]=4 346 B8R1.23 CN1CC(C(=O)O)C1 M0190 [0,1,0,1,0,0|0,0,2]=4 347 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 M10526 [0,1,0,1,0,0|0,0,2]=4 348 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 M10527 [0,1,0,1,0,0|0,0,2]=4 349 B8R1.23 NC1CC(C(=O)O)C1 A12181 [0,1,0,1,0,0|0,0,2]=4 350 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 A0232 [0,1,0,1,0,0|0,0,2]=4 351 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 SB7470 [0,1,0,1,0,0|0,0,2]=4 352 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 A0233 [0,1,0,1,0,0|0,0,2]=4 353 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 SB7471 [0,1,0,1,0,0|0,0,2]=4 354 B8R1.23 O=C(O)C1CC(Cl)C1 C15268 [0,1,0,1,0,0|0,0,2]=4 355 B8R1.23 O=C(O)C1CC(F)C1 F0317 [0,1,0,1,0,0|0,0,2]=4 356 B8R1.23 O=C(O)C1CC(O)C1 H12369 [0,1,0,1,0,0|0,0,2]=4 357 B8R1.23 O=C(O)[C@H]1C[C@@H](F)C1 F59936 [0,1,0,1,0,0|0,0,2]=4 358 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 H11727 [0,1,0,1,0,0|0,0,2]=4 359 B8R1.23 O=C(O)[C@H]1C[C@H](Cl)C1 C29816 [0,1,0,1,0,0|0,0,2]=4 360 B8R1.23 O=C(O)[C@H]1C[C@H](F)C1 F60295 [0,1,0,1,0,0|0,0,2]=4 361 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 H14950 [0,1,0,1,0,0|0,0,2]=4 362 B8R1.23 O=C1CC(C(=O)O)C1 X1338 [0,1,0,1,0,0|1,0,1]=4 363 B8R1.23 O=C1C[C@@H](C(=O)O)N1 X14543 [0,1,0,1,0,0|1,0,1]=4 364 B8R1.30 C=C1C[C@]1(N)C(=O)O A65491 [0,1,0,1,0,0|0,0,2]=4 365 B8R1.54 O=C(O)C(=O)C1CC1 C41121 [0,1,0,1,0,0|1,0,1]=4 366 B8R1.78 CC1(C(=O)O)CCC1 M11732 [0,1,0,1,0,0|0,0,2]=4 367 B8R1.78 CC1(C(=O)O)CNC1 M29556 [0,1,0,1,0,0|0,0,2]=4 368 B8R1.78 CC1(C(=O)O)COC1 M6214 [0,1,0,1,0,0|0,0,2]=4 369 B8R1.78 NC1(C(=O)O)CCC1 A10609 [0,1,0,1,0,0|0,0,2]=4 370 B8R1.78 NC1(C(=O)O)CCC1 A26979 [0,1,0,1,0,0|0,0,2]=4 371 B8R1.11 CC1=C(C=O)NC=C1 M63105 [0,1,0,1,0,0|1,0,1]=4 372 B8R1.11 CC1=C(C=O)SC=C1 M39271 [0,1,0,1,0,0|0,1,1]=4 373 B8R1.11 CC1=CNN=C1CO M63844 [0,1,0,1,0,0|2,0,0]=4 374 B8R1.11 CC1=CSC=C1C=O M29934 [0,1,0,1,0,0|2,0,0]=4 375 B8R1.11 CSC1=C(C)OC=C1 M43319 [0,1,0,1,0,0|1,0,1]=4 376 B8R1.11 O=CC1=C(Br)C=CO1 B6471 [0,1,0,1,0,0|1,0,1]=4 377 B8R1.25 O=C1C(=O)C(O)=C1O D3146 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.38 COC(=O)[C@@H]1CCN1 M11233 [0,1,0,1,0,0|1,0,1]=4 379 B8R1.38 COC(=O)[C@@H]1CCN1 M11611 [0,1,0,1,0,0|1,0,1]=4 380 B8R1.38 COC(=O)[C@H]1CCN1 M11612 [0,1,0,1,0,0|1,0,1]=4 381 B8R1.50 CC1=C(Br)C(=O)NN1 B40127 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.50 CC1=C(C)C(N)=NN1 D26412 [0,1,0,1,0,0|2,0,0]=4 383 B8R1.50 CC1=C(C)C(N)=NO1 D1375 [0,1,0,1,0,0|1,0,0]=3 384 B8R1.50 CC1=NOC(C)=C1Br B7571 [0,1,0,1,0,0|2,0,0]=4 385 B8R1.50 CC1=NOC(C)=C1I D39177 [0,1,0,1,0,0|2,0,0]=4 386 B8R1.50 CC1=NOC(N)=C1Br B67364 [0,1,0,1,0,0|2,0,0]=4 387 B8R1.50 CC1=NOC(N)=C1Cl C64997 [0,1,0,1,0,0|2,0,0]=4 388 B8R1.50 CC1C(=O)CCC1=O M25293 [0,1,0,1,0,0|1,0,1]=4 389 B8R1.50 CN1C(=O)CSC1=O M40160 [0,1,0,1,0,0|1,1,0]=4 390 B8R1.50 O=C1OCC(Br)=C1Br D2821 [0,1,0,1,0,0|1,0,0]=3 391 B8R1.63 CCC1(C(=O)O)CC1 E29679 [0,1,0,1,0,0|0,0,2]=4 392 B8R1.77 CC1(C)C[C@@H]1C(=O)O D19962 [0,1,0,1,0,0|0,0,2]=4 393 B8R1.77 CC1(C)C[C@@H]1C(=O)O D25255 [0,1,0,1,0,0|0,0,2]=4 394 B8R0.9 COC(=O)CCC(=O)O M37827 [0,0,0,0,0,2|2,0,0]=4 395 B8R0.9 COC(=O)NCC(=O)O M40229 [0,0,0,0,0,2|2,0,0]=4 396 B8R0.9 COC(=O)\C=C\C(=O)O M60916 [0,0,0,0,0,2|2,0,0]=4