0 B6R0.3 C=C[C@@H](C)C(=O)O H-8974 [0,0,0,0,0,0|0,0,2]=2 1 B6R0.3 C=C[C@H](C)C(=O)O H-8989 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.3 CCC(C)C(C)N O31127 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 CCC(N)C(C)O L20519 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.3 CCC(N)C(N)=O P35312 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.3 CC[C@@H](Br)C(=O)O P45858 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.3 CC[C@H](Br)C(=O)O P45751 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,0,0,0,0,0|1,0,0]=1 9 B6R0.3 CNC(C)C(N)=O P41317 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.3 C[C@@H](CN)C(=O)O Q69056 [0,0,0,0,0,0|1,0,0]=1 12 B6R0.3 C[C@@H](CN)C(=O)O Q69059 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 C[C@H](CN)C(=O)O Q69061 [0,0,0,0,0,0|1,0,0]=1 14 B6R0.3 C[C@H](CN)C(=O)O Q69064 [0,0,0,0,0,0|1,0,0]=1 15 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,0,0,0,0,0|1,0,0]=1 16 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,0,0,0,0,0|1,0,2]=3 17 B6R0.3 C\C=C(\C)B(O)O O32816 [0,0,0,0,0,0|1,0,3]=4 18 B6R0.3 NCC(N)C(=O)O P37494 [0,0,0,0,0,0|2,0,0]=2 19 B6R0.3 NCC(O)C(=O)O O28965 [0,0,0,0,0,0|2,0,0]=2 20 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,0,0,0,0,0|2,0,0]=2 21 B6R0.3 NC[C@H](N)C(=O)O P40075 [0,0,0,0,0,0|2,0,0]=2 22 B5R0.1 CC(O)CCN M22972 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CCC[C@H](C)N I-9318 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CNCC(C)O P40721 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CNC[C@@H](C)O P41738 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 CNC[C@H](C)O P36531 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 COCC(=N)N O34478 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 O=C(O)CCF A-698 [1,0,0,0,0,0|1,0,0]=2 29 B5R0.3 C#CC(O)CC P38163 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.3 C=CC(C)ON P51545 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.3 CC(CBr)CBr O34172 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.3 CC(CN)CO O30604 [1,0,0,0,0,0|1,0,1]=3 33 B5R0.3 CCC(C)NN O30637 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.3 CNC(C)CO M23268 [1,0,0,0,0,0|1,0,1]=3 35 B5R0.3 CN[C@@H](C)CO P38191 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.3 CN[C@H](C)CO P41018 [1,0,0,0,0,0|1,0,1]=3 37 B5R0.3 COC(C)CN P36510 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.3 NC[C@@H](F)CO L22313 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.3 NC[C@H](F)CO O33576 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.5 C=C(F)C(=O)O P51526 [1,0,0,0,0,0|1,0,2]=4 41 B5R0.5 CC(C)S(N)=O O29745 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.5 CC(Cl)C(=N)N L21176 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.5 CC(N)C(C)O P38125 [1,0,0,0,0,0|2,0,1]=4 44 B5R0.5 CC(N)C(N)=O P37963 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.5 CC(O)C(N)=O P39940 [1,0,0,0,0,0|2,0,0]=3 46 B5R0.5 C[C@@H](O)C(=N)N P38252 [1,0,0,0,0,0|3,0,0]=4 47 B5R0.5 C[C@@H](O)C(N)=O P37171 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.5 C[C@H](O)C(=N)N P41718 [1,0,0,0,0,0|3,0,0]=4 49 B7R0.5 C#CCC(N)C(=O)O P37796 [0,1,0,0,0,0|1,0,1]=3 50 B7R0.5 C#CCN(C)C(C)=O P40328 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.5 C#CC[C@@H](N)C(=O)O P39505 [0,1,0,0,0,0|1,0,1]=3 52 B7R0.5 C#CC[C@H](N)C(=O)O P39506 [0,1,0,0,0,0|1,0,1]=3 53 B7R0.5 C=CC[C@@H](N)C(=O)O P37509 [0,1,0,0,0,0|1,0,1]=3 54 B7R0.5 C=CC[C@H](N)C(=O)O O28653 [0,1,0,0,0,0|1,0,1]=3 55 B7R0.5 C=CC[C@H](N)C(=O)O P40769 [0,1,0,0,0,0|1,0,1]=3 56 B7R0.5 CC(=O)N(C)CCN P35211 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.5 CCCC(C)C(C)N L19280 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.5 CCC[C@H](O)C(=O)O P51274 [0,1,0,0,0,0|1,0,0]=2 59 B7R0.5 CCNC(C)C(=O)O P36832 [0,1,0,0,0,0|0,0,0]=1 60 B7R0.5 CCN[C@@H](C)C(=O)O P36816 [0,1,0,0,0,0|0,0,0]=1 61 B7R0.5 CCN[C@H](C)C(=O)O P35138 [0,1,0,0,0,0|0,0,0]=1 62 B7R0.5 CCOC(=O)C(=O)O P37044 [0,1,0,0,0,0|1,0,1]=3 63 B7R0.5 COC[C@@H](N)C(=O)O P35719 [0,1,0,0,0,0|1,0,0]=2 64 B7R0.5 COC[C@H](N)C(=O)O P38808 [0,1,0,0,0,0|1,0,0]=2 65 B7R0.5 N[C@@H](CCBr)C(=O)O P41033 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.5 N[C@@H](CCS)C(=O)O A-694 [0,1,0,0,0,0|1,0,0]=2 67 B7R0.10 CCC(=O)N(C)OC P42839 [0,1,0,0,0,0|3,0,0]=4 68 B7R0.10 CCN(C)C(=O)CN P36486 [0,1,0,0,0,0|2,0,0]=3 69 B7R0.10 CN[C@@H](C)C(=O)OC P40007 [0,1,0,0,0,0|1,0,0]=2 70 B7R0.10 COC(=O)C(C)CN P35475 [0,1,0,0,0,0|1,0,0]=2 71 B7R0.10 COC(=O)[C@@H](N)CN P41137 [0,1,0,0,0,0|2,0,0]=3 72 B7R0.13 C#CC(C)(C)C(=O)O H-8770 [0,1,0,0,0,0|0,0,2]=3 73 B7R0.13 CC(=O)C(C)(C)CO O34551 [0,1,0,0,0,0|2,0,0]=3 74 B7R0.13 CC(C)(CN)C(=O)O P40193 [0,1,0,0,0,0|1,0,0]=2 75 B7R0.13 CC(C)(CN)C(N)=O G-7517 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.13 CCC(C)(N)C(=O)O P37187 [0,1,0,0,0,0|0,0,0]=1 77 B7R0.13 CC[C@@](C)(N)C(=O)O Q68927 [0,1,0,0,0,0|0,0,0]=1 78 B7R0.13 CC[C@](C)(N)C(=O)O Q68924 [0,1,0,0,0,0|0,0,0]=1 79 B7R0.13 CNC(C)(C)C(=O)O P39308 [0,1,0,0,0,0|1,0,0]=2 80 B7R0.13 C[C@@](N)(CO)C(=O)O Q68933 [0,1,0,0,0,0|1,0,0]=2 81 B7R0.13 C[C@](N)(CO)C(=O)O Q68930 [0,1,0,0,0,0|1,0,0]=2 82 B7R0.13 NCC(F)(F)C(=O)O H-8196 [0,1,0,0,0,0|2,0,0]=3 83 B7R0.15 CCC(CO)C(C)C K16110 [0,1,0,0,0,0|2,0,1]=4 84 B7R0.15 CCC(NC)C(=O)O P42253 [0,1,0,0,0,0|0,0,0]=1 85 B7R0.15 C\C=C(/C#N)C(=O)O F-4312 [0,1,0,0,0,0|0,0,3]=4 86 B7R0.15 NC[C@@H](CO)C(=O)O Q69031 [0,1,0,0,0,0|1,0,0]=2 87 B7R0.15 NC[C@@H](CO)C(=O)O Q69034 [0,1,0,0,0,0|1,0,0]=2 88 B7R0.15 NC[C@H](CO)C(=O)O Q69035 [0,1,0,0,0,0|1,0,0]=2 89 B7R0.15 NC[C@H](CO)C(=O)O Q69038 [0,1,0,0,0,0|1,0,0]=2 90 B7R0.16 CC(C(=O)O)N(C)C P40714 [0,1,0,0,0,0|1,0,0]=2 91 B7R0.16 CC(C)[C@@H](O)C(=O)O P40530 [0,1,0,0,0,0|1,0,0]=2 92 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O P39382 [0,1,0,0,0,0|1,0,0]=2 93 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O Q70089 [0,1,0,0,0,0|1,0,0]=2 94 B7R1.4 CC1CCNC1=O O30375 [0,0,0,1,0,0|1,0,0]=2 95 B7R1.4 CC1CCNC1C Q61659 [0,0,0,1,0,0|2,0,1]=4 96 B7R1.4 CC1CNCC1O Q59312 [0,0,0,1,0,0|2,0,1]=4 97 B7R1.4 CN1CCCC1=N Q59266 [0,0,0,1,0,0|3,0,0]=4 98 B7R1.4 CN1CCNC1=S O29860 [0,0,0,1,0,0|2,1,0]=4 99 B7R1.4 C[C@@H]1CCC[C@@H]1N Q53279 [0,0,0,1,0,0|2,0,1]=4 100 B7R1.4 C[C@@H]1CCC[C@@H]1N Q53280 [0,0,0,1,0,0|2,0,1]=4 101 B7R1.4 C[C@@H]1CCNC1=O Q61716 [0,0,0,1,0,0|1,0,0]=2 102 B7R1.4 C[C@@H]1CNC[C@@H]1O L22286 [0,0,0,1,0,0|2,0,1]=4 103 B7R1.4 C[C@@H]1CNC[C@@H]1O Q55495 [0,0,0,1,0,0|2,0,1]=4 104 B7R1.4 C[C@@H]1CNC[C@H]1O L22285 [0,0,0,1,0,0|2,0,1]=4 105 B7R1.4 C[C@@H]1CNC[C@H]1O Q55494 [0,0,0,1,0,0|2,0,1]=4 106 B7R1.4 C[C@@H]1NCC[C@@H]1O Q64145 [0,0,0,1,0,0|2,0,1]=4 107 B7R1.4 C[C@@H]1NCC[C@H]1O Q64143 [0,0,0,1,0,0|2,0,1]=4 108 B7R1.4 C[C@H]1CCC[C@@H]1N Q53277 [0,0,0,1,0,0|2,0,1]=4 109 B7R1.4 C[C@H]1CCC[C@@H]1N Q53278 [0,0,0,1,0,0|2,0,1]=4 110 B7R1.4 C[C@H]1CCNC1=O Q61658 [0,0,0,1,0,0|1,0,0]=2 111 B7R1.4 C[C@H]1NCC[C@@H]1O Q64142 [0,0,0,1,0,0|2,0,1]=4 112 B7R1.4 C[C@H]1NCC[C@H]1O Q64144 [0,0,0,1,0,0|2,0,1]=4 113 B7R1.4 NC1CCCC1O F-4442 [0,0,0,1,0,0|2,0,1]=4 114 B7R1.4 NC1CCNC1=O F-4440 [0,0,0,1,0,0|2,0,0]=3 115 B7R1.4 NN1CCCC1=O P51102 [0,0,0,1,0,0|3,0,0]=4 116 B7R1.4 N[C@@H]1CCC[C@@H]1O F-4443 [0,0,0,1,0,0|2,0,1]=4 117 B7R1.4 N[C@@H]1CCC[C@@H]1O F-4445 [0,0,0,1,0,0|2,0,1]=4 118 B7R1.4 N[C@@H]1CCC[C@H]1O F-4450 [0,0,0,1,0,0|2,0,1]=4 119 B7R1.4 N[C@@H]1CCC[C@H]1O I-9382 [0,0,0,1,0,0|2,0,1]=4 120 B7R1.4 N[C@@H]1CCNC1=O F-4458 [0,0,0,1,0,0|2,0,0]=3 121 B7R1.4 N[C@H]1CCC[C@@H]1O F-4444 [0,0,0,1,0,0|2,0,1]=4 122 B7R1.4 N[C@H]1CCC[C@@H]1O F-4447 [0,0,0,1,0,0|2,0,1]=4 123 B7R1.4 N[C@H]1CCC[C@@H]1O F-4448 [0,0,0,1,0,0|2,0,1]=4 124 B7R1.4 N[C@H]1CCC[C@H]1O F-4446 [0,0,0,1,0,0|2,0,1]=4 125 B7R1.4 N[C@H]1CCC[C@H]1O F-4449 [0,0,0,1,0,0|2,0,1]=4 126 B7R1.4 N[C@H]1CCC[C@H]1O Q52258 [0,0,0,1,0,0|2,0,1]=4 127 B7R1.4 N[C@H]1CCNC1=O F-4459 [0,0,0,1,0,0|2,0,0]=3 128 B7R1.4 N[C@H]1CCNC1=O L14236 [0,0,0,1,0,0|2,0,0]=3 129 B7R1.4 O=C1CCC=C1O A-670 [0,0,0,1,0,0|2,0,1]=4 130 B7R1.4 O=C1CCCC1=O L19145 [0,0,0,1,0,0|2,0,1]=4 131 B7R1.4 O=C1CCCC1O Q61720 [0,0,0,1,0,0|2,0,0]=3 132 B7R1.4 O=C1CCNC1=O Q62042 [0,0,0,1,0,0|2,0,1]=4 133 B7R1.4 O=C1NCCC1Br O31241 [0,0,0,1,0,0|2,0,0]=3 134 B7R1.4 O=C1NCCC1F Q62170 [0,0,0,1,0,0|2,0,0]=3 135 B7R1.4 O=C1NCCC1O D-2532 [0,0,0,1,0,0|2,0,0]=3 136 B7R1.4 O=C1NCC[C@@H]1F Q63592 [0,0,0,1,0,0|2,0,0]=3 137 B7R1.4 O=C1NCC[C@@H]1O F-4184 [0,0,0,1,0,0|2,0,0]=3 138 B7R1.4 O=C1NCC[C@H]1F Q63593 [0,0,0,1,0,0|2,0,0]=3 139 B7R1.4 O=C1NCC[C@H]1O O30124 [0,0,0,1,0,0|2,0,0]=3 140 B7R1.4 OC1CCC=C1Br O29401 [0,0,0,1,0,0|3,0,0]=4 141 B7R1.4 OC1CCCC1F L19027 [0,0,0,1,0,0|2,0,1]=4 142 B7R1.4 O[C@@H]1CCC[C@H]1F Q62078 [0,0,0,1,0,0|2,0,1]=4 143 B7R1.4 O[C@H]1CCC[C@@H]1O Q61543 [0,0,0,1,0,0|2,0,1]=4 144 B7R1.8 CC1OCC1CO Q56093 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.8 COC1CCC1=O P45632 [0,0,0,1,0,0|2,0,0]=3 146 B7R1.8 NCC1CNC1=O P46897 [0,0,0,1,0,0|2,0,0]=3 147 B7R1.8 O=C1CCC1CO L18510 [0,0,0,1,0,0|2,0,0]=3 148 B7R1.8 OCC1CCC1O P50851 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.8 OC[C@@H]1CC[C@H]1O P50820 [0,0,0,1,0,0|2,0,1]=4 150 B7R1.8 OC[C@H]1CC[C@H]1O P48230 [0,0,0,1,0,0|2,0,1]=4 151 B7R1.12 CC1CC1C(=O)Cl O31612 [0,0,0,1,0,0|1,0,0]=2 152 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P44059 [0,0,0,1,0,0|0,0,0]=1 153 B7R1.12 C[C@@H]1C[C@H]1C(=O)O L22375 [0,0,0,1,0,0|0,0,0]=1 154 B7R1.12 C[C@H]1C[C@H]1C(=O)O O33127 [0,0,0,1,0,0|0,0,0]=1 155 B7R1.12 O=C(O)C1CC1F Q52394 [0,0,0,1,0,0|1,0,0]=2 156 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F K10809 [0,0,0,1,0,0|1,0,0]=2 157 B7R1.12 O=C(O)[C@@H]1C[C@H]1F O33126 [0,0,0,1,0,0|1,0,0]=2 158 B7R1.12 O=C(O)[C@@H]1C[C@H]1F O33327 [0,0,0,1,0,0|1,0,0]=2 159 B7R1.12 O=C(O)[C@H]1C[C@@H]1F O33229 [0,0,0,1,0,0|1,0,0]=2 160 B7R1.12 O=C(O)[C@H]1C[C@H]1F K10802 [0,0,0,1,0,0|1,0,0]=2 161 B7R1.15 C[C@@H]1NC(=O)[C@H]1N 10677 [0,0,0,1,0,0|2,0,0]=3 162 B7R1.15 C[C@@H]1NC(=O)[C@H]1N 10678 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.18 CC(=O)C1CCC1 Q54751 [0,0,0,1,0,0|1,0,0]=2 164 B7R1.18 CC(=O)C1CNC1 P44065 [0,0,0,1,0,0|2,0,0]=3 165 B7R1.18 CC(=O)C1CNC1 P48871 [0,0,0,1,0,0|2,0,0]=3 166 B7R1.18 CC(=O)C1CNC1 P48872 [0,0,0,1,0,0|2,0,0]=3 167 B7R1.18 CC(=O)C1COC1 Q56096 [0,0,0,1,0,0|2,0,0]=3 168 B7R1.18 CC(=O)N1CCC1 P45596 [0,0,0,1,0,0|2,0,0]=3 169 B7R1.18 CC(N)C1CCC1 L22474 [0,0,0,1,0,0|2,0,1]=4 170 B7R1.18 CC(N)C1CCC1 P45412 [0,0,0,1,0,0|2,0,1]=4 171 B7R1.18 CC(O)C1CCC1 P45236 [0,0,0,1,0,0|1,0,1]=3 172 B7R1.18 CC(O)C1CNC1 L18023 [0,0,0,1,0,0|2,0,1]=4 173 B7R1.18 CC(O)C1CNC1 P43762 [0,0,0,1,0,0|2,0,1]=4 174 B7R1.18 CC(O)C1COC1 P47968 [0,0,0,1,0,0|2,0,1]=4 175 B7R1.18 CS(=O)C1CNC1 P40256 [0,0,0,1,0,0|3,0,0]=4 176 B7R1.18 C[C@@H](N)C1CCC1 P45187 [0,0,0,1,0,0|2,0,1]=4 177 B7R1.18 C[C@@H](N)C1CCC1 P45332 [0,0,0,1,0,0|2,0,1]=4 178 B7R1.18 C[C@@H](O)C1COC1 Q53307 [0,0,0,1,0,0|2,0,1]=4 179 B7R1.18 C[C@H](N)C1CCC1 P48628 [0,0,0,1,0,0|2,0,1]=4 180 B7R1.18 C[C@H](O)C1CCC1 P47847 [0,0,0,1,0,0|1,0,1]=3 181 B7R1.18 C[C@H](O)C1COC1 Q53308 [0,0,0,1,0,0|2,0,1]=4 182 B7R1.18 N=C(N)C1CCC1 G-7205 [0,0,0,1,0,0|2,0,0]=3 183 B7R1.18 N=C(N)N1CCC1 P49826 [0,0,0,1,0,0|3,0,0]=4 184 B7R1.18 NC(=O)C1CCC1 O34470 [0,0,0,1,0,0|1,0,0]=2 185 B7R1.18 NC(=O)C1CCN1 O28301 [0,0,0,1,0,0|2,0,0]=3 186 B7R1.18 NC(=O)C1CNC1 C-2241 [0,0,0,1,0,0|2,0,0]=3 187 B7R1.18 NC(=O)C1CNC1 L21539 [0,0,0,1,0,0|2,0,0]=3 188 B7R1.18 NC(=O)N1CCC1 P45464 [0,0,0,1,0,0|2,0,0]=3 189 B7R1.18 NC(=S)C1CCC1 P47843 [0,0,0,1,0,0|1,1,0]=3 190 B7R1.18 NC(=S)N1CCC1 P45469 [0,0,0,1,0,0|2,1,0]=4 191 B7R1.18 O=C(O)C1CCN1 B-1112 [0,0,0,1,0,0|1,0,0]=2 192 B7R1.18 O=C(O)C1CCO1 D-2702 [0,0,0,1,0,0|1,0,0]=2 193 B7R1.18 O=C(O)C1CNC1 A-422 [0,0,0,1,0,0|1,0,0]=2 194 B7R1.18 O=C(O)C1CNC1 P42961 [0,0,0,1,0,0|1,0,0]=2 195 B7R1.18 O=C(O)C1COC1 A-970 [0,0,0,1,0,0|1,0,0]=2 196 B7R1.18 O=C(O)C1CSC1 H-8019 [0,0,0,1,0,0|1,0,0]=2 197 B7R1.18 O=C(O)[C@@H]1CCN1 B-1110 [0,0,0,1,0,0|1,0,0]=2 198 B7R1.18 O=C(O)[C@@H]1CCN1 P46195 [0,0,0,1,0,0|1,0,0]=2 199 B7R1.18 O=C(O)[C@@H]1CCO1 Q62698 [0,0,0,1,0,0|1,0,0]=2 200 B7R1.18 O=C(O)[C@H]1CCN1 B-1109 [0,0,0,1,0,0|1,0,0]=2 201 B7R1.18 O=C(O)[C@H]1CCN1 P45364 [0,0,0,1,0,0|1,0,0]=2 202 B7R1.18 O=C(O)[C@H]1CCO1 Q62699 [0,0,0,1,0,0|1,0,0]=2 203 B7R1.18 O=C([O-])C1=CCC1 P50045 [0,0,0,1,0,0|0,0,3]=4 204 B7R1.18 O=[N+]([O-])C1CNC1 P48807 [0,0,0,1,0,0|2,0,1]=4 205 B7R1.18 O=[N+]([O-])C1CNC1 P50044 [0,0,0,1,0,0|2,0,1]=4 206 B7R1.18 O=[N+]([O-])C1COC1 L14619 [0,0,0,1,0,0|2,0,1]=4 207 B7R1.18 OB(O)C1CCC1 P45097 [0,0,0,1,0,0|1,0,1]=3 208 B7R1.19 CC1(C(=O)Cl)CC1 L13117 [0,0,0,1,0,0|1,0,0]=2 209 B7R1.19 CC1(C(=O)O)CC1 G-6948 [0,0,0,1,0,0|0,0,0]=1 210 B7R1.19 CC1(C(N)=O)CC1 O34284 [0,0,0,1,0,0|1,0,0]=2 211 B7R1.19 NC(=O)C1(N)CC1 L22305 [0,0,0,1,0,0|2,0,0]=3 212 B7R1.19 NC(=O)C1(N)CC1 P41484 [0,0,0,1,0,0|2,0,0]=3 213 B7R1.19 NC1(C(=O)O)CC1 G-5950 [0,0,0,1,0,0|1,0,0]=2 214 B7R1.19 O=C(O)C1(Br)CC1 O34313 [0,0,0,1,0,0|1,0,0]=2 215 B7R1.19 O=C(O)C1(F)CC1 O33313 [0,0,0,1,0,0|1,0,0]=2 216 B7R1.19 O=C(O)C1(O)CC1 I-9870 [0,0,0,1,0,0|1,0,0]=2 217 B7R0.2 CCC(=O)CC(=O)O P43007 [0,0,0,0,0,1|1,0,1]=3 218 B7R0.2 CCC(=O)CC(C)=O O31794 [0,0,0,0,0,1|2,0,1]=4 219 B7R0.2 CC[C@@H](N)CC(=O)O M23217 [0,0,0,0,0,1|1,0,0]=2 220 B7R0.2 CC[C@H](N)CC(=O)O M23203 [0,0,0,0,0,1|1,0,0]=2 221 B7R0.2 CNC(=O)CC(=O)O P38150 [0,0,0,0,0,1|2,0,1]=4 222 B7R0.2 NCC(O)CC(=O)O P35068 [0,0,0,0,0,1|2,0,0]=3 223 B7R0.2 N[C@@H](CO)CC(=O)O Q68983 [0,0,0,0,0,1|2,0,0]=3 224 B7R0.2 N[C@@H](CO)CC(=O)O Q68986 [0,0,0,0,0,1|2,0,0]=3 225 B7R0.2 N[C@H](CO)CC(=O)O Q68987 [0,0,0,0,0,1|2,0,0]=3 226 B7R0.2 N[C@H](CO)CC(=O)O Q68989 [0,0,0,0,0,1|2,0,0]=3 227 B4R0.1 C#C[C@H](C)O Q52831 [2,0,0,0,0,0|0,0,2]=4 228 B4R0.1 C=C(C)CN P39039 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.1 CC(=O)CN P45193 [2,0,0,0,0,0|1,0,1]=4 230 B4R0.1 CC(Br)CO O34000 [2,0,0,0,0,0|1,0,1]=4 231 B4R0.1 CC(C)NO O30196 [2,0,0,0,0,0|1,0,0]=3 232 B4R0.1 CC(N)CS L19436 [2,0,0,0,0,0|2,0,0]=4 233 B4R0.1 CC(S)CN L19389 [2,0,0,0,0,0|1,1,0]=4 234 B4R0.1 C[C@@H](Cl)CO 10058 [2,0,0,0,0,0|1,0,1]=4 235 B4R0.2 C=CCCN L22153 [2,0,0,0,0,0|2,0,0]=4 236 B4R0.2 CCCNN O30752 [2,0,0,0,0,0|2,0,0]=4 237 B4R0.2 COCC=O F-4461 [2,0,0,0,0,0|1,0,0]=3 238 B6R0.1 C#CC(O)CCC P42817 [1,1,0,0,0,0|1,0,1]=4 239 B6R0.1 CCC[C@@H](N)CO P35977 [1,1,0,0,0,0|1,0,1]=4 240 B6R0.1 CCC[C@H](N)CO P39535 [1,1,0,0,0,0|1,0,1]=4 241 B6R0.1 CCNC(=O)CN P39222 [1,1,0,0,0,0|2,0,0]=4 242 B6R0.1 CCNC(=O)CO O31312 [1,1,0,0,0,0|1,0,0]=3 243 B6R0.1 CCNC(=O)NC M15284 [1,1,0,0,0,0|2,0,0]=4 244 B6R0.1 CNC(=O)CCCl P38167 [1,1,0,0,0,0|2,0,0]=4 245 B6R0.1 CNC(=O)CCN P37692 [1,1,0,0,0,0|2,0,0]=4 246 B6R0.1 CNCC(=O)NC P37691 [1,1,0,0,0,0|2,0,0]=4 247 B6R0.1 CNCC(=O)NC P38046 [1,1,0,0,0,0|2,0,0]=4 248 B6R0.2 CC(=O)NC(C)C P50955 [1,1,0,0,0,0|2,0,0]=4 249 B6R0.2 CC(C)C[C@@H](C)O Q70085 [1,1,0,0,0,0|1,0,1]=4 250 B6R0.2 CC(O)CC(=O)O P38963 [1,1,0,0,0,0|0,0,0]=2 251 B6R0.2 CN(C)CC(N)=O P36935 [1,1,0,0,0,0|2,0,0]=4 252 B6R0.2 C[C@@H](N)CC(=O)O P38442 [1,1,0,0,0,0|0,0,0]=2 253 B6R0.2 C[C@@H](N)CC(=O)O Q68956 [1,1,0,0,0,0|0,0,0]=2 254 B6R0.2 C[C@@H](O)CC(=O)O P36990 [1,1,0,0,0,0|0,0,0]=2 255 B6R0.2 C[C@H](N)CC(=O)O P38443 [1,1,0,0,0,0|0,0,0]=2 256 B6R0.2 C[C@H](O)CC(=O)O P37046 [1,1,0,0,0,0|0,0,0]=2 257 B6R0.4 CCNCC(=O)O P37534 [1,1,0,0,0,0|0,0,0]=2 258 B6R0.4 CCNCC(N)=O P36580 [1,1,0,0,0,0|1,0,0]=3 259 B6R0.4 CNCCC(=O)O P36779 [1,1,0,0,0,0|0,0,0]=2 260 B6R0.4 CNCCC(=O)O P39205 [1,1,0,0,0,0|0,0,0]=2 261 B6R0.4 CNCCC(C)O P38146 [1,1,0,0,0,0|1,0,1]=4 262 B6R0.4 CNCCC(N)=O P37896 [1,1,0,0,0,0|1,0,0]=3 263 B6R0.4 O=C(O)\C=C\CBr P41388 [1,1,0,0,0,0|0,0,2]=4 264 B6R0.4 O=CNCC(=O)O P39379 [1,1,0,0,0,0|1,0,1]=4 265 B6R0.4 [N-]=[N+]=NCC(=O)O P40297 [1,1,0,0,0,0|2,0,0]=4 266 B6R0.5 CCCS(N)(=O)=O O34092 [1,1,0,0,0,0|1,0,1]=4 267 B6R0.8 C#CC(C)(N)CC M15500 [1,1,0,0,0,0|1,0,1]=4 268 B6R0.8 C=CC(C)(O)CN M15517 [1,1,0,0,0,0|2,0,0]=4 269 B6R0.8 CC(F)(CO)CO Q69405 [1,1,0,0,0,0|1,0,1]=4 270 B6R0.8 CCC(C)(C)CO O30180 [1,1,0,0,0,0|0,0,1]=3 271 B6R0.8 CNC(C)(C)CO P39121 [1,1,0,0,0,0|1,0,1]=4 272 B6R0.9 CCC(CC)NN O31133 [1,1,0,0,0,0|2,0,0]=4 273 B6R0.9 NCC(CO)CO F-4437 [1,1,0,0,0,0|1,0,1]=4 274 B6R0.9 OCC(CO)CO F-4239 [1,1,0,0,0,0|1,0,1]=4 275 B6R0.7 CC(C)(C)S(N)=O G-6674 [1,1,0,0,0,0|2,0,0]=4 276 B6R0.7 CC(C)(N)C(N)=O P40473 [1,1,0,0,0,0|1,0,0]=3 277 B6R0.7 O=C(O)C(F)(F)F H-8200 [1,1,0,0,0,0|2,0,0]=4 278 B6R0.7 O=C(O)C(F)(F)F O33159 [1,1,0,0,0,0|2,0,0]=4 279 B6R0.7 O=C(O)C(F)(F)F O33161 [1,1,0,0,0,0|2,0,0]=4 280 B6R0.7 O=C(O)C(F)(F)F P48132 [1,1,0,0,0,0|2,0,0]=4 281 B6R0.7 O=C(O)C(F)(F)F P49801 [1,1,0,0,0,0|2,0,0]=4 282 B6R0.7 O=C(O)C(F)(F)F P50106 [1,1,0,0,0,0|2,0,0]=4 283 B6R0.7 O=C(O)C(F)(F)F P50453 [1,1,0,0,0,0|2,0,0]=4 284 B6R0.7 O=C(O)C(F)(F)F Q57096 [1,1,0,0,0,0|2,0,0]=4 285 B6R0.7 O=C(O)C(F)(F)F Q66175 [1,1,0,0,0,0|2,0,0]=4 286 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O O28696 [0,1,0,0,0,1|0,0,0]=2 287 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O O28455 [0,1,0,0,0,1|0,0,0]=2 288 B8R0.5 C=CC[C@@H](N)CC(=O)O Q69101 [0,1,0,0,0,1|1,0,1]=4 289 B8R0.5 COCC(O)CC(=O)O F-4460 [0,1,0,0,0,1|1,0,0]=3 290 B8R0.16 CCN(CC)CC(=O)O P40850 [0,1,0,0,0,1|1,0,0]=3 291 B8R0.23 CC(=O)N(C)CC(=O)O P37214 [0,1,0,0,0,1|1,0,1]=4 292 B8R0.23 CC(C)C(N)CC(=O)O M22680 [0,1,0,0,0,1|1,0,0]=3 293 B8R0.23 CC(C)N(C)CC(=O)O P42706 [0,1,0,0,0,1|1,0,0]=3 294 B8R0.23 CC(C)[C@@H](N)CC(=O)O P38250 [0,1,0,0,0,1|1,0,0]=3 295 B8R0.23 CC(C)[C@@H](N)CC(=O)O Q68993 [0,1,0,0,0,1|1,0,0]=3 296 B8R0.23 CC(C)[C@H](N)CC(=O)O P36212 [0,1,0,0,0,1|1,0,0]=3 297 B8R0.23 CC(C)[C@H](N)CC(=O)O Q68999 [0,1,0,0,0,1|1,0,0]=3 298 B8R0.23 C[C@@H](CC(=O)O)C(=O)O P39685 [0,1,0,0,0,1|1,0,1]=4 299 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O Q68990 [0,1,0,0,0,1|1,0,0]=3 300 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O Q68992 [0,1,0,0,0,1|1,0,0]=3 301 B8R0.24 CCC(C)OS(C)(=O)=O L13589 [0,1,0,0,0,1|1,0,1]=4 302 B8R0.34 COC(C)(C)CC(=O)O O32626 [0,1,0,0,0,1|1,0,0]=3 303 B8R0.3 C#CC[C@@H](N)C(=O)OC Q65834 [0,2,0,0,0,0|1,0,1]=4 304 B8R0.3 C#CC[C@H](N)C(=O)OC P40730 [0,2,0,0,0,0|1,0,1]=4 305 B8R0.3 CCCC(N)C(=O)OC P43113 [0,2,0,0,0,0|1,0,0]=3 306 B8R0.3 CCOC(=O)C(C)CN P40244 [0,2,0,0,0,0|1,0,0]=3 307 B8R0.3 CCOC(=O)C(N)CC P37453 [0,2,0,0,0,0|1,0,0]=3 308 B8R0.3 CCOC(=O)C(O)CC P37661 [0,2,0,0,0,0|1,0,0]=3 309 B8R0.3 CCOC(=O)[C@@H](N)CC P35145 [0,2,0,0,0,0|1,0,0]=3 310 B8R0.3 CCOC(=O)[C@@H](N)CN P41065 [0,2,0,0,0,0|2,0,0]=4 311 B8R0.3 CCOC(=O)[C@H](N)CC P41834 [0,2,0,0,0,0|1,0,0]=3 312 B8R0.3 COCC(=O)N(C)OC P41688 [0,2,0,0,0,0|2,0,0]=4 313 B8R0.8 C#CCCC(N)C(=O)O P39732 [0,2,0,0,0,0|1,0,0]=3 314 B8R0.8 C#CCOC(C)C(=O)O O29907 [0,2,0,0,0,0|0,0,1]=3 315 B8R0.8 C=CCCC(N)C(=O)O P40793 [0,2,0,0,0,0|1,0,0]=3 316 B8R0.8 C=CCCC(N)C(N)=O Q65911 [0,2,0,0,0,0|2,0,0]=4 317 B8R0.8 C=CCC[C@@H](N)C(=O)O P42941 [0,2,0,0,0,0|1,0,0]=3 318 B8R0.8 C=CCC[C@H](N)C(=O)O P35206 [0,2,0,0,0,0|1,0,0]=3 319 B8R0.8 CC#CC[C@@H](N)C(=O)O Q65835 [0,2,0,0,0,0|1,0,0]=3 320 B8R0.8 CC#CC[C@H](N)C(=O)O Q65833 [0,2,0,0,0,0|1,0,0]=3 321 B8R0.8 CC(=O)N(C)CCCN P35843 [0,2,0,0,0,0|2,0,0]=4 322 B8R0.8 C[Se]CC[C@H](N)C(=O)O P38844 [0,2,0,0,0,0|1,0,0]=3 323 B8R0.8 N[C@H](CCCO)C(=O)O P37057 [0,2,0,0,0,0|1,0,0]=3 324 B8R0.8 [N-]=[N+]=NC[C@@H](N)C(=O)O M22741 [0,2,0,0,0,0|2,0,0]=4 325 B8R0.8 [N-]=[N+]=NC[C@H](N)C(=O)O P40814 [0,2,0,0,0,0|2,0,0]=4 326 B8R0.12 COCC(F)(F)C(=O)O F-4245 [0,2,0,0,0,0|1,0,0]=3 327 B8R0.15 C=CCC(CC)C(=O)O Q69583 [0,2,0,0,0,0|0,0,0]=2 328 B8R0.15 CCC[C@@H](NC)C(=O)O P36548 [0,2,0,0,0,0|0,0,0]=2 329 B8R0.15 CCC[C@H](NC)C(=O)O P40204 [0,2,0,0,0,0|0,0,0]=2 330 B8R0.13 CNC(=O)C(C)(C)CN P36242 [0,2,0,0,0,0|2,0,0]=4 331 B8R0.36 CC(CF)(CF)C(=O)O M15767 [0,2,0,0,0,0|1,0,0]=3 332 B8R0.36 CCC(N)(CC)C(=O)O P39311 [0,2,0,0,0,0|0,0,0]=2 333 B8R0.37 CC(C)C(C)(O)C(=O)O Q69152 [0,2,0,0,0,0|0,0,0]=2 334 B8R0.37 CC(C)[C@@](C)(N)C(=O)O Q68939 [0,2,0,0,0,0|0,0,0]=2 335 B8R0.37 CC(C)[C@](C)(N)C(=O)O Q68936 [0,2,0,0,0,0|0,0,0]=2 336 B8R0.37 CN(C)C(C)(C)C(=O)O P34770 [0,2,0,0,0,0|1,0,0]=3 337 B8R0.27 CC(C)(C)C(O)C(=O)O M23224 [0,2,0,0,0,0|1,0,0]=3 338 B8R0.27 CC(C)(C)[C@@H](O)C(=O)O P39602 [0,2,0,0,0,0|1,0,0]=3 339 B8R0.27 CC(C)(C)[C@H](O)C(=O)O P39705 [0,2,0,0,0,0|1,0,0]=3 340 B8R0.27 CC(C)(O)[C@@H](N)C(=O)O Q68942 [0,2,0,0,0,0|1,0,0]=3 341 B8R0.27 CC(C)(O)[C@H](N)C(=O)O Q68916 [0,2,0,0,0,0|1,0,0]=3 342 B8R0.27 CC(C)(S)C(N)C(=O)O Q68947 [0,2,0,0,0,0|1,0,0]=3 343 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O I-9879 [0,2,0,0,0,0|1,0,0]=3 344 B8R0.27 CC(C)(S)[C@H](N)C(=O)O Q68945 [0,2,0,0,0,0|1,0,0]=3 345 B8R0.27 CC(C)(S)[C@H](N)C(=O)O Q68949 [0,2,0,0,0,0|1,0,0]=3 346 B8R0.27 NC(C(=O)O)C(F)(F)F P44707 [0,2,0,0,0,0|2,0,0]=4 347 B8R0.18 CC(C)[C@@H](CN)C(=O)O Q69066 [0,2,0,0,0,0|0,0,0]=2 348 B8R0.18 CC(C)[C@@H](CN)C(=O)O Q69069 [0,2,0,0,0,0|0,0,0]=2 349 B8R0.18 CC(C)[C@H](CN)C(=O)O Q69070 [0,2,0,0,0,0|0,0,0]=2 350 B8R0.18 CC(C)[C@H](CN)C(=O)O Q69073 [0,2,0,0,0,0|0,0,0]=2 351 B8R0.18 CNC(C(=O)O)C(C)C P39309 [0,2,0,0,0,0|0,0,0]=2 352 B8R0.18 CN[C@H](C(=O)O)C(C)C P40211 [0,2,0,0,0,0|0,0,0]=2 353 B6R1.2 O=C1CCNC1 C-2247 [1,0,0,1,0,0|2,0,0]=4 354 B6R1.2 O=C1CCNC1 S72535 [1,0,0,1,0,0|2,0,0]=4 355 B6R1.2 O=C1CCOC1 B-1767 [1,0,0,1,0,0|2,0,0]=4 356 B6R1.2 O=C1CCSC1 G-7753 [1,0,0,1,0,0|2,0,0]=4 357 B6R1.2 S=C1NCCO1 O31137 [1,0,0,1,0,0|1,1,0]=4 358 B6R1.5 CC1CC(=O)C1 L18001 [1,0,0,1,0,0|1,0,0]=3 359 B6R1.5 CC1CC(O)C1 P44316 [1,0,0,1,0,0|1,0,1]=4 360 B6R1.5 CN1CC(=O)C1 L18430 [1,0,0,1,0,0|2,0,0]=4 361 B6R1.5 CN1CC(=O)C1 P49738 [1,0,0,1,0,0|2,0,0]=4 362 B6R1.5 C[C@H]1C[C@@H](O)C1 P46931 [1,0,0,1,0,0|1,0,1]=4 363 B6R1.5 C[C@H]1C[C@H](O)C1 P47360 [1,0,0,1,0,0|1,0,1]=4 364 B6R1.5 NC1CC(=O)C1 C-3677 [1,0,0,1,0,0|2,0,0]=4 365 B6R1.5 NC1CC(=O)C1 P44186 [1,0,0,1,0,0|2,0,0]=4 366 B6R1.5 O=C1CC(Br)C1 G-6311 [1,0,0,1,0,0|2,0,0]=4 367 B6R1.5 O=C1CC(F)C1 H-8760 [1,0,0,1,0,0|2,0,0]=4 368 B6R1.5 O=C1CC(O)C1 F-4733 [1,0,0,1,0,0|2,0,0]=4 369 B6R1.10 CC1(O)CCC1 P39996 [1,0,0,1,0,0|1,0,1]=4 370 B6R1.11 C[C@H](O)C1CC1 K13410 [1,0,0,1,0,0|1,0,1]=4 371 B6R1.4 CC1CCC1=O P47956 [1,0,0,1,0,0|0,0,0]=2 372 B6R1.4 CC1CCC1N P44937 [1,0,0,1,0,0|1,0,1]=4 373 B6R1.4 CC1CCC1N P47065 [1,0,0,1,0,0|1,0,1]=4 374 B6R1.4 CC1CCC1O L20058 [1,0,0,1,0,0|0,0,1]=3 375 B6R1.4 CC1CNC1C P45190 [1,0,0,1,0,0|1,0,1]=4 376 B6R1.4 CC1CNC1C P46961 [1,0,0,1,0,0|1,0,1]=4 377 B6R1.4 CC1NCC1O P44849 [1,0,0,1,0,0|1,0,1]=4 378 B6R1.4 CC1NCC1O P44851 [1,0,0,1,0,0|1,0,1]=4 379 B6R1.4 CC1OCC1=O L18036 [1,0,0,1,0,0|1,0,0]=3 380 B6R1.4 CC1OCC1Br Q56171 [1,0,0,1,0,0|1,0,1]=4 381 B6R1.4 CC1OCC1I Q56172 [1,0,0,1,0,0|1,0,1]=4 382 B6R1.4 CC1OCC1N Q56170 [1,0,0,1,0,0|1,0,1]=4 383 B6R1.4 CC1OCC1O L18037 [1,0,0,1,0,0|1,0,1]=4 384 B6R1.4 C[C@@H]1NCC1O P47321 [1,0,0,1,0,0|1,0,1]=4 385 B6R1.4 C[C@@H]1NC[C@@H]1O P46638 [1,0,0,1,0,0|1,0,1]=4 386 B6R1.4 C[C@@H]1NC[C@@H]1O P48644 [1,0,0,1,0,0|1,0,1]=4 387 B6R1.4 C[C@@H]1NC[C@@H]1O P48652 [1,0,0,1,0,0|1,0,1]=4 388 B6R1.4 C[C@@H]1NC[C@@H]1O P50879 [1,0,0,1,0,0|1,0,1]=4 389 B6R1.4 C[C@@H]1NC[C@H]1O P46945 [1,0,0,1,0,0|1,0,1]=4 390 B6R1.4 C[C@@H]1NC[C@H]1O P48643 [1,0,0,1,0,0|1,0,1]=4 391 B6R1.4 C[C@@H]1NC[C@H]1O P48651 [1,0,0,1,0,0|1,0,1]=4 392 B6R1.4 C[C@@H]1OC[C@H]1O Q56119 [1,0,0,1,0,0|1,0,1]=4 393 B6R1.4 C[C@H]1NCC1O P50087 [1,0,0,1,0,0|1,0,1]=4 394 B6R1.4 C[C@H]1NC[C@@H]1O P50080 [1,0,0,1,0,0|1,0,1]=4 395 B6R1.4 C[C@H]1NC[C@H]1O P50082 [1,0,0,1,0,0|1,0,1]=4 396 B6R1.4 C[C@H]1NC[C@H]1O P50119 [1,0,0,1,0,0|1,0,1]=4 397 B6R1.4 C[C@H]1OC[C@H]1O Q56118 [1,0,0,1,0,0|1,0,1]=4 398 B6R1.4 NC1CCC1O P45290 [1,0,0,1,0,0|1,0,1]=4 399 B6R1.4 NC1CCC1O P48134 [1,0,0,1,0,0|1,0,1]=4 400 B6R1.4 NN1CCC1=O P48248 [1,0,0,1,0,0|2,0,0]=4 401 B6R1.4 N[C@@H]1CC[C@@H]1O P43811 [1,0,0,1,0,0|1,0,1]=4 402 B6R1.4 N[C@@H]1CC[C@@H]1O P45279 [1,0,0,1,0,0|1,0,1]=4 403 B6R1.4 N[C@@H]1CC[C@@H]1O P45323 [1,0,0,1,0,0|1,0,1]=4 404 B6R1.4 N[C@@H]1CC[C@H]1O P45283 [1,0,0,1,0,0|1,0,1]=4 405 B6R1.4 N[C@@H]1CC[C@H]1O P46699 [1,0,0,1,0,0|1,0,1]=4 406 B6R1.4 N[C@@H]1CC[C@H]1O P46700 [1,0,0,1,0,0|1,0,1]=4 407 B6R1.4 N[C@@H]1CC[C@H]1O P47798 [1,0,0,1,0,0|1,0,1]=4 408 B6R1.4 N[C@@H]1CNC1=O P44692 [1,0,0,1,0,0|2,0,0]=4 409 B6R1.4 N[C@@H]1CNC1=O P50494 [1,0,0,1,0,0|2,0,0]=4 410 B6R1.4 N[C@H]1CC[C@@H]1O O33030 [1,0,0,1,0,0|1,0,1]=4 411 B6R1.4 N[C@H]1CC[C@@H]1O P46969 [1,0,0,1,0,0|1,0,1]=4 412 B6R1.4 N[C@H]1CC[C@H]1O P45237 [1,0,0,1,0,0|1,0,1]=4 413 B6R1.4 N[C@H]1CC[C@H]1O P46397 [1,0,0,1,0,0|1,0,1]=4 414 B6R1.4 N[C@H]1CNC1=O P44185 [1,0,0,1,0,0|2,0,0]=4 415 B6R1.4 N[C@H]1CNC1=O Q52584 [1,0,0,1,0,0|2,0,0]=4 416 B6R1.4 O=C1CCC1Br P49445 [1,0,0,1,0,0|1,0,0]=3 417 B6R1.4 O=C1CCC1O P47312 [1,0,0,1,0,0|1,0,0]=3 418 B6R1.4 O=C1NCC1O P45440 [1,0,0,1,0,0|2,0,0]=4 419 B6R1.4 OC1CCC1F P46352 [1,0,0,1,0,0|1,0,1]=4 420 B6R1.4 OC1CCC1O P50009 [1,0,0,1,0,0|1,0,1]=4 421 B6R1.4 O[C@@H]1CC[C@H]1O P45708 [1,0,0,1,0,0|1,0,1]=4 422 B6R1.4 O[C@H]1CC[C@H]1O P45709 [1,0,0,1,0,0|1,0,1]=4 423 B6R1.6 BrCC1COC1 L21563 [1,0,0,1,0,0|1,0,1]=4 424 B6R1.6 C#CC1CCC1 P45543 [1,0,0,1,0,0|1,0,1]=4 425 B6R1.6 CCC1CCN1 P47056 [1,0,0,1,0,0|2,0,0]=4 426 B6R1.6 CCC1CCN1 P48764 [1,0,0,1,0,0|2,0,0]=4 427 B6R1.6 CCC1CNC1 P45196 [1,0,0,1,0,0|1,0,1]=4 428 B6R1.6 CCC1CNC1 P47098 [1,0,0,1,0,0|1,0,1]=4 429 B6R1.6 CNC1CCC1 O34360 [1,0,0,1,0,0|2,0,0]=4 430 B6R1.6 CNC1CCC1 P45733 [1,0,0,1,0,0|2,0,0]=4 431 B6R1.6 CNC1COC1 C-2465 [1,0,0,1,0,0|1,0,1]=4 432 B6R1.6 ClCC1CCC1 M23070 [1,0,0,1,0,0|1,0,1]=4 433 B6R1.6 ClCC1COC1 P45001 [1,0,0,1,0,0|1,0,1]=4 434 B6R1.6 ICC1CCC1 H-8778 [1,0,0,1,0,0|1,0,1]=4 435 B6R1.6 ICC1COC1 G-5215 [1,0,0,1,0,0|1,0,1]=4 436 B6R1.6 N#CC1CCC1 G-7033 [1,0,0,1,0,0|1,0,1]=4 437 B6R1.6 NCC1CCC1 C-2308 [1,0,0,1,0,0|1,0,1]=4 438 B6R1.6 NCC1CCC1 L13986 [1,0,0,1,0,0|1,0,1]=4 439 B6R1.6 NCC1COC1 C-2244 [1,0,0,1,0,0|1,0,1]=4 440 B6R1.6 NCC1COC1 L21567 [1,0,0,1,0,0|1,0,1]=4 441 B6R1.6 NNC1CCC1 O30528 [1,0,0,1,0,0|2,0,0]=4 442 B6R1.6 NNC1CCC1 O31125 [1,0,0,1,0,0|2,0,0]=4 443 B6R1.6 NNC1CCC1 P44553 [1,0,0,1,0,0|2,0,0]=4 444 B6R1.6 O=CC1COC1 L21547 [1,0,0,1,0,0|1,0,0]=3 445 B6R1.6 OCC1CCN1 G-7151 [1,0,0,1,0,0|1,0,1]=4 446 B6R1.6 OCC1CCO1 F-4043 [1,0,0,1,0,0|1,0,1]=4 447 B6R1.6 OCC1CNC1 A-421 [1,0,0,1,0,0|1,0,1]=4 448 B6R1.6 OCC1CNC1 L14018 [1,0,0,1,0,0|1,0,1]=4 449 B6R1.6 OCC1COC1 C-2291 [1,0,0,1,0,0|1,0,1]=4 450 B6R1.6 OCC1CSC1 H-8021 [1,0,0,1,0,0|1,0,1]=4 451 B6R1.6 OC[C@@H]1CCN1 B-1106 [1,0,0,1,0,0|1,0,1]=4 452 B6R1.6 OC[C@@H]1CCN1 P36030 [1,0,0,1,0,0|1,0,1]=4 453 B6R1.6 OC[C@@H]1CCO1 Q56225 [1,0,0,1,0,0|1,0,1]=4 454 B6R1.6 OC[C@H]1CCN1 B-1105 [1,0,0,1,0,0|1,0,1]=4 455 B6R1.6 OC[C@H]1CCN1 P35007 [1,0,0,1,0,0|1,0,1]=4 456 B6R1.6 OC[C@H]1CCO1 Q53294 [1,0,0,1,0,0|1,0,1]=4 457 B6R1.6 ON=C1CCC1 P45801 [1,0,0,1,0,0|1,0,1]=4 458 B6R1.7 C#CC1(C)CC1 K12431 [1,0,0,1,0,0|1,0,1]=4 459 B6R1.7 CC1(C#N)CC1 K12466 [1,0,0,1,0,0|1,0,1]=4 460 B6R1.7 CC1(CN)CC1 P51452 [1,0,0,1,0,0|1,0,1]=4 461 B6R1.7 CC1(CO)CC1 L14025 [1,0,0,1,0,0|0,0,1]=3 462 B6R1.7 C[C@@]1(CO)CO1 Q55273 [1,0,0,1,0,0|1,0,1]=4 463 B6R1.7 NC1(CO)CC1 G-6370 [1,0,0,1,0,0|1,0,1]=4 464 B6R1.7 NC1(CO)CC1 I-9535 [1,0,0,1,0,0|1,0,1]=4 465 B8R1.1 C=CC1COC(=O)C1 F-4407 [0,0,0,1,0,1|0,0,2]=4 466 B8R1.1 CNC1CNC(=O)C1 L19088 [0,0,0,1,0,1|2,0,0]=4 467 B8R1.1 CN[C@H]1CNC(=O)C1 Q61671 [0,0,0,1,0,1|2,0,0]=4 468 B8R1.1 NCC1CNC(=O)C1 G-5016 [0,0,0,1,0,1|2,0,0]=4 469 B8R1.1 NCC1CNC(=O)C1 G-5352 [0,0,0,1,0,1|2,0,0]=4 470 B8R1.1 NCC1CNC(=O)O1 F-4726 [0,0,0,1,0,1|2,0,0]=4 471 B8R1.1 NCC1CNC(=O)O1 L13152 [0,0,0,1,0,1|2,0,0]=4 472 B8R1.1 NCC1COC(=O)N1 L13942 [0,0,0,1,0,1|1,0,0]=3 473 B8R1.1 NC[C@@H]1CCC(=O)N1 10036 [0,0,0,1,0,1|2,0,0]=4 474 B8R1.1 NC[C@@H]1CCC(=O)N1 O33611 [0,0,0,1,0,1|2,0,0]=4 475 B8R1.1 NC[C@@H]1CNC(=O)C1 I-9821 [0,0,0,1,0,1|2,0,0]=4 476 B8R1.1 NC[C@@H]1CNC(=O)C1 L13273 [0,0,0,1,0,1|2,0,0]=4 477 B8R1.1 NC[C@@H]1CNC(=O)O1 L13195 [0,0,0,1,0,1|2,0,0]=4 478 B8R1.1 NC[C@H]1CCC(=O)N1 10096 [0,0,0,1,0,1|2,0,0]=4 479 B8R1.1 NC[C@H]1CNC(=O)C1 I-9497 [0,0,0,1,0,1|2,0,0]=4 480 B8R1.1 NC[C@H]1CNC(=O)C1 L13364 [0,0,0,1,0,1|2,0,0]=4 481 B8R1.1 NC[C@H]1CNC(=O)O1 L22235 [0,0,0,1,0,1|2,0,0]=4 482 B8R1.1 O=C1CC(CO)CN1 M22864 [0,0,0,1,0,1|2,0,0]=4 483 B8R1.1 O=C1CC(CO)CO1 H-8701 [0,0,0,1,0,1|1,0,0]=3 484 B8R1.1 O=C1CCC(CO)C1 Q62791 [0,0,0,1,0,1|2,0,0]=4 485 B8R1.1 O=C1CCC(CO)N1 M23573 [0,0,0,1,0,1|2,0,0]=4 486 B8R1.1 O=C1CC[C@@H](CBr)C1 Q64130 [0,0,0,1,0,1|2,0,0]=4 487 B8R1.1 O=C1CC[C@@H](CBr)N1 P36413 [0,0,0,1,0,1|2,0,0]=4 488 B8R1.1 O=C1CC[C@@H](CF)N1 Q59250 [0,0,0,1,0,1|2,0,0]=4 489 B8R1.1 O=C1CC[C@@H](CO)C1 Q62794 [0,0,0,1,0,1|2,0,0]=4 490 B8R1.1 O=C1CC[C@@H](CO)O1 K12361 [0,0,0,1,0,1|2,0,0]=4 491 B8R1.1 O=C1CC[C@H](CBr)C1 Q64129 [0,0,0,1,0,1|2,0,0]=4 492 B8R1.1 O=C1CC[C@H](CBr)N1 P34760 [0,0,0,1,0,1|2,0,0]=4 493 B8R1.1 O=C1CC[C@H](CO)C1 Q62792 [0,0,0,1,0,1|2,0,0]=4 494 B8R1.1 O=C1NCC(CO)O1 F-4693 [0,0,0,1,0,1|2,0,0]=4 495 B8R1.1 O=C1NC[C@@H](CO)O1 L13350 [0,0,0,1,0,1|2,0,0]=4 496 B8R1.1 O=C1N[C@@H](CI)CO1 10034 [0,0,0,1,0,1|1,0,0]=3 497 B8R1.1 O=C1N[C@@H](CO)CO1 10001 [0,0,0,1,0,1|1,0,0]=3 498 B8R1.1 O=C1N[C@@H](CO)CS1 K13391 [0,0,0,1,0,1|1,1,0]=4 499 B8R1.1 O=C1N[C@H](CO)CO1 10026 [0,0,0,1,0,1|1,0,0]=3 500 B8R1.1 O=C1N[C@H](CO)CS1 K13390 [0,0,0,1,0,1|1,1,0]=4 501 B8R1.4 CC1CC(=O)CCN1 D-2514 [0,0,0,1,0,1|2,0,0]=4 502 B8R1.4 CC1CC(=O)CCO1 A-836 [0,0,0,1,0,1|2,0,0]=4 503 B8R1.4 CC1CCNC(=O)C1 L13355 [0,0,0,1,0,1|1,0,0]=3 504 B8R1.4 CN1CCOC(=O)C1 Q54674 [0,0,0,1,0,1|1,0,0]=3 505 B8R1.4 C[C@@H]1CC(=O)CCN1 G-7641 [0,0,0,1,0,1|2,0,0]=4 506 B8R1.4 C[C@@H]1CC(=O)CCO1 H-8404 [0,0,0,1,0,1|2,0,0]=4 507 B8R1.4 C[C@@H]1CCC[C@@H](O)C1 P45249 [0,0,0,1,0,1|1,0,1]=4 508 B8R1.4 C[C@@H]1CCC[C@@H](O)C1 P45891 [0,0,0,1,0,1|1,0,1]=4 509 B8R1.4 C[C@@H]1CCC[C@H](O)C1 P45486 [0,0,0,1,0,1|1,0,1]=4 510 B8R1.4 C[C@@H]1CCC[C@H](O)C1 P45892 [0,0,0,1,0,1|1,0,1]=4 511 B8R1.4 C[C@@H]1CNCC(=O)N1 L13903 [0,0,0,1,0,1|2,0,0]=4 512 B8R1.4 C[C@H]1CC(=O)CCN1 G-6964 [0,0,0,1,0,1|2,0,0]=4 513 B8R1.4 C[C@H]1CC(=O)CCN1 G-7640 [0,0,0,1,0,1|2,0,0]=4 514 B8R1.4 C[C@H]1CC(=O)CCN1 Q61425 [0,0,0,1,0,1|2,0,0]=4 515 B8R1.4 C[C@H]1CC(=O)CCO1 A-837 [0,0,0,1,0,1|2,0,0]=4 516 B8R1.4 C[C@H]1CCC[C@@H](O)C1 P45893 [0,0,0,1,0,1|1,0,1]=4 517 B8R1.4 C[C@H]1CCC[C@H](O)C1 P45546 [0,0,0,1,0,1|1,0,1]=4 518 B8R1.4 C[C@H]1CNCC(=O)N1 G-7098 [0,0,0,1,0,1|2,0,0]=4 519 B8R1.4 C[C@H]1CNCC(=O)N1 H-8010 [0,0,0,1,0,1|2,0,0]=4 520 B8R1.4 NC1CCCC(=O)C1 P48005 [0,0,0,1,0,1|2,0,0]=4 521 B8R1.4 NC1CCNC(=O)C1 C-2485 [0,0,0,1,0,1|2,0,0]=4 522 B8R1.4 O=C1CC(F)CCN1 Q54422 [0,0,0,1,0,1|2,0,0]=4 523 B8R1.4 O=C1CCCC(Br)C1 P45384 [0,0,0,1,0,1|2,0,0]=4 524 B8R1.4 O=C1CCCC(F)C1 P43987 [0,0,0,1,0,1|2,0,0]=4 525 B8R1.4 O=C1CCCC(O)C1 L18346 [0,0,0,1,0,1|2,0,0]=4 526 B8R1.4 O=C1CCC[C@H](O)C1 P47405 [0,0,0,1,0,1|2,0,0]=4 527 B8R1.4 O=C1CCOC(=O)C1 H-8796 [0,0,0,1,0,1|1,0,1]=4 528 B8R1.20 CC1CC1CC(=O)O O29360 [0,0,0,1,0,1|0,0,0]=2 529 B8R1.31 CC(=O)[C@@H]1CC[C@H]1C P50610 [0,0,0,1,0,1|1,0,0]=3 530 B8R1.31 CC(=O)[C@H]1CC[C@H]1C P45662 [0,0,0,1,0,1|1,0,0]=3 531 B8R1.31 CC1CCC1C(=O)O P45629 [0,0,0,1,0,1|0,0,0]=2 532 B8R1.31 CC1NCC1C(=O)O L22133 [0,0,0,1,0,1|1,0,0]=3 533 B8R1.31 CN1CCC1C(=O)O P49637 [0,0,0,1,0,1|1,0,0]=3 534 B8R1.31 CN1CC[C@@H]1C(=O)O H-8820 [0,0,0,1,0,1|1,0,0]=3 535 B8R1.31 CN1CC[C@H]1C(=O)O H-8821 [0,0,0,1,0,1|1,0,0]=3 536 B8R1.31 C[C@@H]1CN[C@@H]1C(=O)O L14485 [0,0,0,1,0,1|1,0,0]=3 537 B8R1.31 C[C@@H]1NC[C@H]1C(=O)O P50093 [0,0,0,1,0,1|1,0,0]=3 538 B8R1.31 C[C@H]1NC[C@@H]1C(=O)O K13449 [0,0,0,1,0,1|1,0,0]=3 539 B8R1.31 NC(=O)C1CCC1N F-4228 [0,0,0,1,0,1|2,0,0]=4 540 B8R1.31 NC1CCC1C(=O)O P47809 [0,0,0,1,0,1|1,0,0]=3 541 B8R1.31 NC1COC1C(=O)O Q56135 [0,0,0,1,0,1|2,0,0]=4 542 B8R1.31 N[C@@H]1CC[C@@H]1C(=O)O P45363 [0,0,0,1,0,1|1,0,0]=3 543 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O L13901 [0,0,0,1,0,1|1,0,0]=3 544 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O P44744 [0,0,0,1,0,1|1,0,0]=3 545 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O P45102 [0,0,0,1,0,1|1,0,0]=3 546 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O Q52861 [0,0,0,1,0,1|2,0,0]=4 547 B8R1.31 N[C@@H]1CO[C@H]1C(=O)O Q52863 [0,0,0,1,0,1|2,0,0]=4 548 B8R1.31 N[C@@H]1CO[C@H]1C(=O)O Q54778 [0,0,0,1,0,1|2,0,0]=4 549 B8R1.31 N[C@H]1CC[C@H]1C(=O)O L21391 [0,0,0,1,0,1|1,0,0]=3 550 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P45103 [0,0,0,1,0,1|1,0,0]=3 551 B8R1.31 N[C@H]1CC[C@H]1C(=O)O Q53487 [0,0,0,1,0,1|1,0,0]=3 552 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O Q52864 [0,0,0,1,0,1|2,0,0]=4 553 B8R1.31 N[C@H]1CO[C@H]1C(=O)O Q52862 [0,0,0,1,0,1|2,0,0]=4 554 B8R1.31 N[C@H]1CO[C@H]1C(=O)O Q54777 [0,0,0,1,0,1|2,0,0]=4 555 B8R1.31 O=C(O)C1CCC1F P47126 [0,0,0,1,0,1|1,0,0]=3 556 B8R1.31 O=C(O)C1CCC1O P49194 [0,0,0,1,0,1|1,0,0]=3 557 B8R1.31 O=C(O)[C@H]1CC[C@@H]1O P48368 [0,0,0,1,0,1|1,0,0]=3 558 B8R1.34 CC(=O)CC1CCC1 P48892 [0,0,0,1,0,1|1,0,0]=3 559 B8R1.34 CC(=O)NC1CNC1 G-5840 [0,0,0,1,0,1|2,0,0]=4 560 B8R1.34 CC(=O)NC1CNC1 P44173 [0,0,0,1,0,1|2,0,0]=4 561 B8R1.34 CC(=O)OC1CNC1 P42388 [0,0,0,1,0,1|2,0,0]=4 562 B8R1.34 CC(=O)SC1CNC1 C-3406 [0,0,0,1,0,1|2,0,0]=4 563 B8R1.34 CC(=O)SC1CNC1 P50614 [0,0,0,1,0,1|2,0,0]=4 564 B8R1.34 N=C(N)CC1CCC1 P48135 [0,0,0,1,0,1|2,0,0]=4 565 B8R1.34 NC(=O)CC1CNC1 P47102 [0,0,0,1,0,1|2,0,0]=4 566 B8R1.34 NC(=O)CC1CNC1 P48716 [0,0,0,1,0,1|2,0,0]=4 567 B8R1.34 NC(=O)NC1CCC1 P45216 [0,0,0,1,0,1|1,0,0]=3 568 B8R1.34 NC(=S)NC1CCC1 P45454 [0,0,0,1,0,1|1,1,0]=4 569 B8R1.34 O=C(O)C=C1CCC1 G-6914 [0,0,0,1,0,1|0,0,1]=3 570 B8R1.34 O=C(O)C=C1CNC1 P45911 [0,0,0,1,0,1|1,0,1]=4 571 B8R1.34 O=C(O)CC1CCC1 P44572 [0,0,0,1,0,1|0,0,0]=2 572 B8R1.34 O=C(O)CC1CCN1 P44826 [0,0,0,1,0,1|1,0,0]=3 573 B8R1.34 O=C(O)CC1CCO1 F-4762 [0,0,0,1,0,1|1,0,0]=3 574 B8R1.34 O=C(O)CC1CNC1 G-7532 [0,0,0,1,0,1|1,0,0]=3 575 B8R1.34 O=C(O)CC1CNC1 M22650 [0,0,0,1,0,1|1,0,0]=3 576 B8R1.34 O=C(O)CC1CNC1 P46867 [0,0,0,1,0,1|1,0,0]=3 577 B8R1.34 O=C(O)CC1COC1 F-4181 [0,0,0,1,0,1|1,0,0]=3 578 B8R1.34 O=C(O)CN1CCC1 H-8105 [0,0,0,1,0,1|1,0,0]=3 579 B8R1.34 O=C(O)C[C@@H]1CCO1 Q56144 [0,0,0,1,0,1|1,0,0]=3 580 B8R1.34 O=C(O)C[C@H]1CCO1 Q56143 [0,0,0,1,0,1|1,0,0]=3 581 B8R1.43 N#CC1CC1C(=O)O P43783 [0,0,0,1,0,1|1,0,1]=4 582 B8R1.43 N#C[C@@H]1C[C@H]1C(=O)O L14217 [0,0,0,1,0,1|1,0,1]=4 583 B8R1.43 N#C[C@H]1C[C@H]1C(=O)O L22404 [0,0,0,1,0,1|1,0,1]=4 584 B8R1.43 NCC1CC1C(=O)O Q52566 [0,0,0,1,0,1|1,0,0]=3 585 B8R1.62 CC1(CO)CC(=O)C1 G-7478 [0,0,0,1,0,1|2,0,0]=4 586 B8R1.5 CC1CCCNC1=O L13669 [0,1,0,1,0,0|1,0,0]=3 587 B8R1.5 CC1CCNCC1=O F-4040 [0,1,0,1,0,0|1,0,0]=3 588 B8R1.5 CC1CCNCC1O F-4041 [0,1,0,1,0,0|1,0,1]=4 589 B8R1.5 CC1CCNCC1O G-7991 [0,1,0,1,0,0|1,0,1]=4 590 B8R1.5 CC1CNCCC1=O O34502 [0,1,0,1,0,0|1,0,0]=3 591 B8R1.5 CC1CNCCC1O I-9227 [0,1,0,1,0,0|1,0,1]=4 592 B8R1.5 CC1COCCC1=O F-4697 [0,1,0,1,0,0|1,0,0]=3 593 B8R1.5 CC1NCCCC1O Q61133 [0,1,0,1,0,0|1,0,1]=4 594 B8R1.5 CC1NCCNC1=O O34501 [0,1,0,1,0,0|1,0,0]=3 595 B8R1.5 CN1CCNCC1=O G-5499 [0,1,0,1,0,0|2,0,0]=4 596 B8R1.5 CN1CCNCC1=O G-5499-1 [0,1,0,1,0,0|2,0,0]=4 597 B8R1.5 C[C@@H]1CCNC[C@@H]1O G-6540 [0,1,0,1,0,0|1,0,1]=4 598 B8R1.5 C[C@@H]1CCNC[C@@H]1O Q56504 [0,1,0,1,0,0|1,0,1]=4 599 B8R1.5 C[C@@H]1CCNC[C@H]1O Q56503 [0,1,0,1,0,0|1,0,1]=4 600 B8R1.5 C[C@@H]1CNCC[C@H]1O L21732 [0,1,0,1,0,0|1,0,1]=4 601 B8R1.5 C[C@@H]1CNCC[C@H]1O Q65201 [0,1,0,1,0,0|1,0,1]=4 602 B8R1.5 C[C@@H]1NCCC[C@@H]1O Q61250 [0,1,0,1,0,0|1,0,1]=4 603 B8R1.5 C[C@@H]1NCCC[C@H]1O Q61249 [0,1,0,1,0,0|1,0,1]=4 604 B8R1.5 C[C@@H]1NCCNC1=O O34331 [0,1,0,1,0,0|1,0,0]=3 605 B8R1.5 C[C@H]1CCNC[C@@H]1O G-6539 [0,1,0,1,0,0|1,0,1]=4 606 B8R1.5 C[C@H]1CNCC[C@@H]1O Q65202 [0,1,0,1,0,0|1,0,1]=4 607 B8R1.5 C[C@H]1NCCC[C@@H]1O Q61135 [0,1,0,1,0,0|1,0,1]=4 608 B8R1.5 C[C@H]1NCCC[C@@H]1O Q61248 [0,1,0,1,0,0|1,0,1]=4 609 B8R1.5 C[C@H]1NCCC[C@H]1O Q61134 [0,1,0,1,0,0|1,0,1]=4 610 B8R1.5 C[C@H]1NCCC[C@H]1O Q61251 [0,1,0,1,0,0|1,0,1]=4 611 B8R1.5 C[C@H]1NCCNC1=O O34330 [0,1,0,1,0,0|1,0,0]=3 612 B8R1.5 NC1CCCCC1=O P45934 [0,1,0,1,0,0|2,0,0]=4 613 B8R1.5 N[C@@H]1CCCNC1=O O34375 [0,1,0,1,0,0|2,0,0]=4 614 B8R1.5 N[C@H]1CCCNC1=O O34462 [0,1,0,1,0,0|2,0,0]=4 615 B8R1.5 O=C1CCCCC1Br L21639 [0,1,0,1,0,0|2,0,0]=4 616 B8R1.5 O=C1CCCCC1F P45307 [0,1,0,1,0,0|2,0,0]=4 617 B8R1.5 O=C1CCNCC1Br Q52493 [0,1,0,1,0,0|2,0,0]=4 618 B8R1.5 O=C1CCNCC1F G-7340 [0,1,0,1,0,0|2,0,0]=4 619 B8R1.5 O=C1CCNCC1F Q56501 [0,1,0,1,0,0|2,0,0]=4 620 B8R1.5 O=C1CCOCC1Br C-3416 [0,1,0,1,0,0|2,0,0]=4 621 B8R1.5 O=C1CCOCC1F G-7272 [0,1,0,1,0,0|2,0,0]=4 622 B8R1.5 O=C1CCOC[C@H]1F Q52309 [0,1,0,1,0,0|2,0,0]=4 623 B8R1.5 O=C1COCCC1Br Q54651 [0,1,0,1,0,0|1,0,0]=3 624 B8R1.5 O=C1NCCCC1Br L18696 [0,1,0,1,0,0|2,0,0]=4 625 B8R1.5 O=C1NCCC[C@@H]1O P36280 [0,1,0,1,0,0|2,0,0]=4 626 B8R1.5 O=C1NCCC[C@H]1O P39619 [0,1,0,1,0,0|2,0,0]=4 627 B8R1.5 O=C1OCCCC1Br L20669 [0,1,0,1,0,0|1,0,0]=3 628 B8R1.7 CC(=O)C1CCCN1 P37169 [0,1,0,1,0,0|1,0,0]=3 629 B8R1.7 CC(=O)C1CCCN1 Q61985 [0,1,0,1,0,0|1,0,0]=3 630 B8R1.7 CC(=O)C1CCNC1 O31491 [0,1,0,1,0,0|1,0,0]=3 631 B8R1.7 CC(=O)C1NCCS1 M15825 [0,1,0,1,0,0|2,0,0]=4 632 B8R1.7 CC(=O)[C@@H]1CCCN1 Q61986 [0,1,0,1,0,0|1,0,0]=3 633 B8R1.7 CC(=O)[C@@H]1CCCN1 Q62844 [0,1,0,1,0,0|1,0,0]=3 634 B8R1.7 CC(=O)[C@H]1CCCN1 Q62845 [0,1,0,1,0,0|1,0,0]=3 635 B8R1.7 CC(O)C1CCNC1 P41560 [0,1,0,1,0,0|1,0,1]=4 636 B8R1.7 CC(O)C1CCNC1 Q59351 [0,1,0,1,0,0|1,0,1]=4 637 B8R1.7 C[C@H](O)C1CCCC1 Q59154 [0,1,0,1,0,0|1,0,1]=4 638 B8R1.7 NC(=O)C1CCCC1 P38833 [0,1,0,1,0,0|1,0,0]=3 639 B8R1.7 NC(=O)C1CCCN1 P39079 [0,1,0,1,0,0|1,0,0]=3 640 B8R1.7 NC(=O)C1CCCN1 P42514 [0,1,0,1,0,0|1,0,0]=3 641 B8R1.7 NC(=O)C1CCNC1 G-5260 [0,1,0,1,0,0|1,0,0]=3 642 B8R1.7 NC(=O)C1CCOC1 G-6625 [0,1,0,1,0,0|1,0,0]=3 643 B8R1.7 NC(=O)[C@@H]1CCCN1 I-9393 [0,1,0,1,0,0|1,0,0]=3 644 B8R1.7 NC(=O)[C@@H]1CCCN1 P45231 [0,1,0,1,0,0|1,0,0]=3 645 B8R1.7 NC(=O)[C@@H]1CCNC1 G-5262 [0,1,0,1,0,0|1,0,0]=3 646 B8R1.7 NC(=O)[C@@H]1CCNC1 G-7539 [0,1,0,1,0,0|1,0,0]=3 647 B8R1.7 NC(=O)[C@H]1CCNC1 G-5261 [0,1,0,1,0,0|1,0,0]=3 648 B8R1.7 NC(=O)[C@H]1CCNC1 Q51836 [0,1,0,1,0,0|1,0,0]=3 649 B8R1.7 O=C(O)C1=COCC1 C-2964 [0,1,0,1,0,0|0,0,2]=4 650 B8R1.7 O=C(O)C1CC=CC1 G-6381 [0,1,0,1,0,0|0,0,1]=3 651 B8R1.7 O=C(O)C1CCNC1 G-5249 [0,1,0,1,0,0|0,0,0]=2 652 B8R1.7 O=C(O)C1CCOC1 C-3386 [0,1,0,1,0,0|0,0,0]=2 653 B8R1.7 O=C(O)C1SCCS1 L19481 [0,1,0,1,0,0|1,0,0]=3 654 B8R1.7 O=C(O)[C@@H]1C=CCN1 P39990 [0,1,0,1,0,0|0,0,2]=4 655 B8R1.7 O=C(O)[C@@H]1CCCN1 L13796 [0,1,0,1,0,0|0,0,0]=2 656 B8R1.7 O=C(O)[C@@H]1CCNC1 L18435 [0,1,0,1,0,0|0,0,0]=2 657 B8R1.7 O=C(O)[C@@H]1CCNC1 Q51834 [0,1,0,1,0,0|0,0,0]=2 658 B8R1.7 O=C(O)[C@@H]1CCOC1 C-2786 [0,1,0,1,0,0|0,0,0]=2 659 B8R1.7 O=C(O)[C@H]1C=CCN1 M22943 [0,1,0,1,0,0|0,0,2]=4 660 B8R1.7 O=C(O)[C@H]1CCNC1 G-5250 [0,1,0,1,0,0|0,0,0]=2 661 B8R1.7 O=C(O)[C@H]1CCNC1 P45277 [0,1,0,1,0,0|0,0,0]=2 662 B8R1.7 O=C(O)[C@H]1CCOC1 C-2785 [0,1,0,1,0,0|0,0,0]=2 663 B8R1.7 O=[N+]([O-])C1CCNC1 Q64792 [0,1,0,1,0,0|1,0,1]=4 664 B8R1.19 CC1(C)CCCC1=O L21296 [0,1,0,1,0,0|1,0,0]=3 665 B8R1.19 CC1(C)CCCC1O L20761 [0,1,0,1,0,0|1,0,1]=4 666 B8R1.19 CC1(C)CCC[C@@H]1O Q63828 [0,1,0,1,0,0|1,0,1]=4 667 B8R1.19 CC1(C)CCC[C@H]1O Q63829 [0,1,0,1,0,0|1,0,1]=4 668 B8R1.19 CC1(C)CCNC1=O O30964 [0,1,0,1,0,0|1,0,0]=3 669 B8R1.19 CC1(C)OCCC1=O Q63498 [0,1,0,1,0,0|2,0,0]=4 670 B8R1.19 O=C1NCCC1(F)F L14522 [0,1,0,1,0,0|2,0,0]=4 671 B8R1.23 C=C1CC(C(=O)O)C1 D-2502 [0,1,0,1,0,0|0,0,1]=3 672 B8R1.23 CC(=O)C1CC(O)C1 H-8191 [0,1,0,1,0,0|1,0,0]=3 673 B8R1.23 CC(=O)N1CC(N)C1 G-6033 [0,1,0,1,0,0|2,0,0]=4 674 B8R1.23 CC(=O)N1CC(N)C1 P44093 [0,1,0,1,0,0|2,0,0]=4 675 B8R1.23 CC(=O)N1CC(O)C1 L21515 [0,1,0,1,0,0|2,0,0]=4 676 B8R1.23 CC1CC(C(=O)O)C1 L14063 [0,1,0,1,0,0|0,0,0]=2 677 B8R1.23 CN1CC(C(=O)O)C1 C-2243 [0,1,0,1,0,0|0,0,0]=2 678 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 G-6829 [0,1,0,1,0,0|0,0,0]=2 679 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 G-6830 [0,1,0,1,0,0|0,0,0]=2 680 B8R1.23 NC(=O)C1CC(N)C1 P48836 [0,1,0,1,0,0|1,0,0]=3 681 B8R1.23 NC1CC(C(=O)O)C1 G-7780 [0,1,0,1,0,0|0,0,0]=2 682 B8R1.23 NC1CC(C(=O)O)C1 P47808 [0,1,0,1,0,0|0,0,0]=2 683 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 C-2277 [0,1,0,1,0,0|0,0,0]=2 684 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 C-2277-1 [0,1,0,1,0,0|0,0,0]=2 685 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 C-2278 [0,1,0,1,0,0|0,0,0]=2 686 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 P44571 [0,1,0,1,0,0|0,0,0]=2 687 B8R1.23 O=C(O)C1CC(Cl)C1 F-4598 [0,1,0,1,0,0|0,0,0]=2 688 B8R1.23 O=C(O)C1CC(F)C1 D-2564 [0,1,0,1,0,0|0,0,0]=2 689 B8R1.23 O=C(O)C1CC(O)C1 A-876 [0,1,0,1,0,0|0,0,0]=2 690 B8R1.23 O=C(O)C1CC(O)C1 F-4100 [0,1,0,1,0,0|0,0,0]=2 691 B8R1.23 O=C(O)C1CC(O)C1 F-4101 [0,1,0,1,0,0|0,0,0]=2 692 B8R1.23 O=C(O)[C@H]1C[C@@H](F)C1 L21925 [0,1,0,1,0,0|0,0,0]=2 693 B8R1.23 O=C(O)[C@H]1C[C@H](Cl)C1 L14175 [0,1,0,1,0,0|0,0,0]=2 694 B8R1.23 O=C(O)[C@H]1C[C@H](F)C1 L21353 [0,1,0,1,0,0|0,0,0]=2 695 B8R1.23 O=C1CC(C(=O)O)C1 D-2503 [0,1,0,1,0,0|0,0,1]=3 696 B8R1.23 O=C1CC(C(=O)O)N1 P34768 [0,1,0,1,0,0|1,0,1]=4 697 B8R1.23 O=C1CC(C(=O)O)O1 P44894 [0,1,0,1,0,0|1,0,1]=4 698 B8R1.23 O=C1C[C@@H](C(=O)O)N1 I-9933 [0,1,0,1,0,0|1,0,1]=4 699 B8R1.23 O=C1C[C@H](C(=O)O)N1 I-9634 [0,1,0,1,0,0|1,0,1]=4 700 B8R1.24 CC1(C)C(=O)CC1O P48188 [0,1,0,1,0,0|2,0,0]=4 701 B8R1.54 NC(=O)C(N)C1CC1 L20769 [0,1,0,1,0,0|2,0,0]=4 702 B8R1.54 NC(C(=O)O)C1CC1 O27895 [0,1,0,1,0,0|1,0,0]=3 703 B8R1.54 N[C@@H](C(=O)O)C1CC1 G-5951 [0,1,0,1,0,0|1,0,0]=3 704 B8R1.54 N[C@H](C(=O)O)C1CC1 O28968 [0,1,0,1,0,0|1,0,0]=3 705 B8R1.78 CC(=O)C1(C)COC1 C-2927 [0,1,0,1,0,0|1,0,0]=3 706 B8R1.78 CC(=O)C1(F)CNC1 P50378 [0,1,0,1,0,0|2,0,0]=4 707 B8R1.78 CC1(C(=O)O)CCC1 G-6550 [0,1,0,1,0,0|0,0,0]=2 708 B8R1.78 CC1(C(=O)O)CCN1 P50169 [0,1,0,1,0,0|0,0,0]=2 709 B8R1.78 CC1(C(=O)O)CCO1 Q56227 [0,1,0,1,0,0|0,0,0]=2 710 B8R1.78 CC1(C(=O)O)CNC1 L18025 [0,1,0,1,0,0|0,0,0]=2 711 B8R1.78 CC1(C(=O)O)CNC1 O28316 [0,1,0,1,0,0|0,0,0]=2 712 B8R1.78 CC1(C(=O)O)COC1 C-2391 [0,1,0,1,0,0|0,0,0]=2 713 B8R1.78 NC(=O)C1(Br)CCC1 P45535 [0,1,0,1,0,0|1,0,0]=3 714 B8R1.78 NC(=O)C1(F)CNC1 P50379 [0,1,0,1,0,0|2,0,0]=4 715 B8R1.78 NC(=O)C1(N)CCC1 L20709 [0,1,0,1,0,0|1,0,0]=3 716 B8R1.78 NC(=O)C1(N)CCC1 P44318 [0,1,0,1,0,0|1,0,0]=3 717 B8R1.78 NC(=O)C1(N)CNC1 P48442 [0,1,0,1,0,0|2,0,0]=4 718 B8R1.78 NC(=O)C1(O)CCC1 P49176 [0,1,0,1,0,0|1,0,0]=3 719 B8R1.78 NC1(C(=O)F)CCC1 P46353 [0,1,0,1,0,0|1,0,0]=3 720 B8R1.78 NC1(C(=O)O)CCC1 G-7616 [0,1,0,1,0,0|0,0,0]=2 721 B8R1.78 NC1(C(=O)O)CCC1 L13534 [0,1,0,1,0,0|0,0,0]=2 722 B8R1.78 NC1(C(=O)O)CNC1 C-3611 [0,1,0,1,0,0|1,0,0]=3 723 B8R1.78 NC1(C(=O)O)COC1 C-3395 [0,1,0,1,0,0|1,0,0]=3 724 B8R1.78 NC1(C(=O)O)CSC1 Q56475 [0,1,0,1,0,0|1,0,0]=3 725 B8R1.78 NC1(C(=O)O)CSC1 Q56476 [0,1,0,1,0,0|1,0,0]=3 726 B8R1.78 O=C(O)C1(Br)CCC1 Q56884 [0,1,0,1,0,0|0,0,0]=2 727 B8R1.78 O=C(O)C1(F)CCC1 P46428 [0,1,0,1,0,0|0,0,0]=2 728 B8R1.78 O=C(O)C1(F)CNC1 G-7923 [0,1,0,1,0,0|1,0,0]=3 729 B8R1.78 O=C(O)C1(O)CCC1 L14796 [0,1,0,1,0,0|0,0,0]=2 730 B8R1.78 O=C(O)C1(O)CNC1 L18244 [0,1,0,1,0,0|1,0,0]=3 731 B8R1.78 O=C(O)C1(O)COC1 L21345 [0,1,0,1,0,0|1,0,0]=3 732 B8R1.78 O=C(O)C1(S)CCC1 P47778 [0,1,0,1,0,0|0,0,0]=2 733 B8R1.11 CCC1CNCC1O Q59343 [0,1,0,1,0,0|1,0,1]=4 734 B8R1.11 CNC1CCNC1=O L20781 [0,1,0,1,0,0|1,0,0]=3 735 B8R1.11 CN[C@@H]1CCC[C@H]1O Q55268 [0,1,0,1,0,0|1,0,1]=4 736 B8R1.11 CN[C@@H]1CCC[C@H]1O Q61729 [0,1,0,1,0,0|1,0,1]=4 737 B8R1.11 N#CC1COCC1=O L22433 [0,1,0,1,0,0|1,0,1]=4 738 B8R1.11 NCC1CCCC1O Q59145 [0,1,0,1,0,0|1,0,1]=4 739 B8R1.11 NC[C@@H]1CCC[C@H]1O Q52811 [0,1,0,1,0,0|1,0,1]=4 740 B8R1.11 NC[C@H]1CCC[C@@H]1O Q52812 [0,1,0,1,0,0|1,0,1]=4 741 B8R1.11 O=C1NCCC1CO L13115 [0,1,0,1,0,0|1,0,0]=3 742 B8R1.38 C=CC(=O)N1CCC1 P44698 [0,1,0,1,0,0|2,0,0]=4 743 B8R1.38 CCC(=O)C1CCC1 P45339 [0,1,0,1,0,0|1,0,0]=3 744 B8R1.38 CCC(=O)C1COC1 Q56142 [0,1,0,1,0,0|2,0,0]=4 745 B8R1.38 CCC(O)C1CCC1 P48473 [0,1,0,1,0,0|1,0,1]=4 746 B8R1.38 CNC(=O)C1CCC1 P49094 [0,1,0,1,0,0|1,0,0]=3 747 B8R1.38 CNC(=O)C1CNC1 P45048 [0,1,0,1,0,0|2,0,0]=4 748 B8R1.38 CNC(=O)C1CNC1 P45049 [0,1,0,1,0,0|2,0,0]=4 749 B8R1.38 COC(=O)C1C=CC1 P47818 [0,1,0,1,0,0|0,0,2]=4 750 B8R1.38 COC(=O)C1CCC1 P45206 [0,1,0,1,0,0|0,0,0]=2 751 B8R1.38 COC(=O)C1CCN1 F-4237 [0,1,0,1,0,0|1,0,0]=3 752 B8R1.38 COC(=O)C1CNC1 A-420 [0,1,0,1,0,0|1,0,0]=3 753 B8R1.38 COC(=O)C1CNC1 F-4426 [0,1,0,1,0,0|1,0,0]=3 754 B8R1.38 COC(=O)C1COC1 L13768 [0,1,0,1,0,0|1,0,0]=3 755 B8R1.38 COC(=O)[C@@H]1CCN1 G-7134 [0,1,0,1,0,0|1,0,0]=3 756 B8R1.38 COC(=O)[C@H]1CCN1 G-7965 [0,1,0,1,0,0|1,0,0]=3 757 B8R1.38 N#CC(O)C1CCC1 P47263 [0,1,0,1,0,0|1,0,1]=4 758 B8R1.38 NC(CO)C1CCC1 P41858 [0,1,0,1,0,0|1,0,1]=4 759 B8R1.38 NCC(=O)C1CCC1 L19863 [0,1,0,1,0,0|1,0,0]=3 760 B8R1.38 NCC(=O)N1CCC1 P42497 [0,1,0,1,0,0|2,0,0]=4 761 B8R1.38 NCC(O)C1CCC1 P45275 [0,1,0,1,0,0|1,0,1]=4 762 B8R1.38 NCC(O)C1CCC1 P46691 [0,1,0,1,0,0|1,0,1]=4 763 B8R1.38 NNC(=O)C1CCC1 P44614 [0,1,0,1,0,0|1,0,0]=3 764 B8R1.38 N[C@@H](CO)C1CCC1 P42021 [0,1,0,1,0,0|1,0,1]=4 765 B8R1.38 N[C@H](CO)C1CCC1 P42020 [0,1,0,1,0,0|1,0,1]=4 766 B8R1.38 O=C(CBr)C1CCC1 P44370 [0,1,0,1,0,0|1,0,0]=3 767 B8R1.38 O=C(CBr)N1CCC1 P44519 [0,1,0,1,0,0|2,0,0]=4 768 B8R1.38 O=C(CCl)C1CCC1 P45495 [0,1,0,1,0,0|1,0,0]=3 769 B8R1.38 O=C(CCl)N1CCC1 P34713 [0,1,0,1,0,0|2,0,0]=4 770 B8R1.38 O=C(CO)C1CCC1 P45459 [0,1,0,1,0,0|0,0,0]=2 771 B8R1.38 O=C(NO)C1CCC1 P45195 [0,1,0,1,0,0|0,0,0]=2 772 B8R1.38 OCC(O)C1CCC1 P44874 [0,1,0,1,0,0|0,0,2]=4 773 B8R1.39 CC1(C(=O)NN)CC1 O34335 [0,1,0,1,0,0|1,0,0]=3 774 B8R1.39 COC(=O)C1(N)CC1 I-9591 [0,1,0,1,0,0|1,0,0]=3 775 B8R1.39 COC(=O)C1(O)CC1 I-9203 [0,1,0,1,0,0|1,0,0]=3 776 B8R1.50 CC1=C(O)COC1=O O32297 [0,1,0,1,0,0|0,0,2]=4 777 B8R1.50 CC1C(=O)CCN1C Q52697 [0,1,0,1,0,0|2,0,0]=4 778 B8R1.50 CC1CCN(C)C1=O O30589 [0,1,0,1,0,0|1,0,0]=3 779 B8R1.50 CN1CCC(=O)C1=O Q59432 [0,1,0,1,0,0|1,0,1]=4 780 B8R1.50 CN1CCC(O)C1=O Q62094 [0,1,0,1,0,0|1,0,0]=3 781 B8R1.50 CN1CC[C@@H](N)C1=O Q62091 [0,1,0,1,0,0|2,0,0]=4 782 B8R1.50 CN1CC[C@@H](N)C1=O Q63628 [0,1,0,1,0,0|2,0,0]=4 783 B8R1.50 CN1CC[C@H](N)C1=O Q62092 [0,1,0,1,0,0|2,0,0]=4 784 B8R1.50 CN1CC[C@H](N)C1=O Q63629 [0,1,0,1,0,0|2,0,0]=4 785 B8R1.50 C[C@@H]1CC[C@@H](O)[C@H]1N Q53610 [0,1,0,1,0,0|1,0,1]=4 786 B8R1.50 C[C@H]1CC[C@H](O)[C@@H]1N Q53609 [0,1,0,1,0,0|1,0,1]=4 787 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O Q53540 [0,1,0,1,0,0|2,0,0]=4 788 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O Q53541 [0,1,0,1,0,0|2,0,0]=4 789 B8R1.58 CC1(CN)CNC1=O P47474 [0,1,0,1,0,0|2,0,0]=4 790 B8R1.58 CC1(CO)COC1=O Q62787 [0,1,0,1,0,0|1,0,0]=3 791 B8R1.58 CCC1(C)CCC1=O P45220 [0,1,0,1,0,0|1,0,0]=3 792 B8R1.58 CCC1(C)OCC1N Q55852 [0,1,0,1,0,0|1,0,1]=4 793 B8R1.63 C#CC1(C(=O)O)CC1 O32680 [0,1,0,1,0,0|0,0,1]=3 794 B8R1.63 CCC1(C(=O)O)CC1 L14120 [0,1,0,1,0,0|0,0,0]=2 795 B8R1.63 CNC1(C(=O)O)CC1 P34743 [0,1,0,1,0,0|0,0,0]=2 796 B8R1.63 N#CC1(C(=O)O)CC1 P36579 [0,1,0,1,0,0|0,0,1]=3 797 B8R1.63 NCC1(C(=O)O)CC1 P41310 [0,1,0,1,0,0|0,0,0]=2 798 B8R1.63 O=C(O)C1(CF)CC1 O32393 [0,1,0,1,0,0|0,0,0]=2 799 B8R1.63 O=C(O)C1(CO)CC1 O33574 [0,1,0,1,0,0|0,0,0]=2 800 B8R1.48 NCC1CCS1(=O)=O Q58812 [0,1,0,1,0,0|1,0,1]=4 801 B8R1.55 NS(=O)(=O)C1CCC1 P45607 [0,1,0,1,0,0|1,0,1]=4 802 B8R1.55 O=S(=O)(Cl)C1CCC1 P45740 [0,1,0,1,0,0|1,0,1]=4 803 B8R1.77 O=C(O)C1CC1(F)Cl P44593 [0,1,0,1,0,0|1,0,0]=3 804 B8R1.77 O=C(O)C1CC1(F)F L14556 [0,1,0,1,0,0|1,0,0]=3 805 B8R1.77 O=C(O)[C@@H]1CC1(F)F L14727 [0,1,0,1,0,0|1,0,0]=3 806 B8R2.4 O=C1CC2CC1C2 P45525 [0,0,0,2,0,0|1,0,0]=3 807 B8R2.38 O=C1CC[C@@H]2C[C@H]12 Q52888 [0,0,0,2,0,0|1,0,0]=3 808 B8R2.38 O=C1CC[C@H]2C[C@@H]12 Q52887 [0,0,0,2,0,0|1,0,0]=3 809 B8R2.38 O=C1CNC2CC12 H-8711 [0,0,0,2,0,0|2,0,0]=4 810 B8R2.38 O=C1NCC2CC12 Q61923 [0,0,0,2,0,0|1,0,0]=3 811 B8R2.19 O=C1CCC12CC2 L22262 [0,0,0,2,0,0|1,0,0]=3 812 B8R2.19 OC1CCC12CC2 Q56205 [0,0,0,2,0,0|1,0,1]=4 813 B8R2.66 O=C(O)C12CC1C2 H-8592 [0,0,0,2,0,0|0,0,0]=2 814 B8R2.45 CC1OC12CCC2 Q56043 [0,0,0,2,0,0|1,0,1]=4 815 B8R0.9 CCC(C)OCC(=O)O P34749 [0,0,0,0,0,2|0,0,0]=2