0 B6R0.2 CC(=O)CC(C)=O 02346 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)OC(C)=O 00819 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.2 CC(=O)OC(C)=O 30148 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.2 CC(Cl)CN(C)C 00117 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.2 CC(N)CC(=O)O 21614 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.2 CC(O)CC(=O)[O-] 22037 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.2 C[C@@H](N)CC(=O)O 16636 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.2 C[C@H](N)CC(=O)O 12762 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.2 C[C@H](N)CC(=O)O 21056 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.2 NC(=O)NC(N)=O 22844 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.2 O=C(O)CC(=O)O 02873 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.2 O=C([O-])CC(=O)[O-] 01959 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 C#CCC(=O)O 28620 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 CCOC(C)=O 00757 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 CCOC(C)=O 30066 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 CCOC(N)=O 27154 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.1 CN(C)CCN 22268 [1,0,0,0,0,0|0,0,1]=2 17 B5R0.1 CNCC(=O)O 01319 [1,0,0,0,0,0|1,0,0]=2 18 B5R0.1 CNCC(N)=O 06366 [1,0,0,0,0,0|0,0,0]=1 19 B5R0.1 C\C=C\C(=O)O 26844 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.1 N#CCC(=O)O 14385 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 N#CCC(N)=O 27159 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 NCCC(=O)O 00324 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 NCCC(N)=O 04406 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.1 O=C(O)CCBr 24459 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.2 CC(C)C[C@@H](N)CO 03195 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.2 CC(C)C[C@H](N)CO 03194 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.2 CC(C)OC(=O)CN 12060 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.2 NCC(O)CC(=O)O 12034 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.9 CC(=O)OC(C)(C)C 06819 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.9 CC(C)(C)OC(N)=O 31379 [0,1,0,0,0,0|2,0,0]=3 33 B7R0.9 C[N+](C)(C)CC(=O)O 29816 [0,1,0,0,0,0|1,0,1]=3 34 B7R0.9 C[N+](C)(C)CC(=O)[O-] 00661 [0,1,0,0,0,0|1,0,1]=3 35 B7R0.9 C[N+](C)(C)CC(=O)[O-] 30723 [0,1,0,0,0,0|1,0,1]=3 36 B7R0.16 CC(C)=C(Cl)N(C)C 31461 [0,1,0,0,0,0|2,0,1]=4 37 B7R0.16 CC(C)C(N)C(=O)O 00627 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.16 CC(C)[C@@H](N)C(=O)O 00316 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.16 CC(C)[C@@H](N)C(N)=O 04459 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.16 CC(C)[C@@H](O)C(=O)O 05646 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.16 CC(C)[C@H](N)C(=O)O 00317 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.16 CC(C)[C@H](N)C(N)=O 03166 [0,1,0,0,0,0|1,0,0]=2 43 B7R0.16 CC(C)[C@H](N)C(N)=O 06265 [0,1,0,0,0,0|1,0,0]=2 44 B7R0.16 CC(C)[C@H](O)C(=O)O 06278 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 05936 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 06032 [0,1,0,0,0,0|3,0,0]=4 47 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 00282 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O 03143 [0,1,0,0,0,0|2,0,0]=3 49 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00368 [0,1,0,0,0,0|3,0,0]=4 50 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00724 [0,1,0,0,0,0|3,0,0]=4 51 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 05846 [0,1,0,0,0,0|3,0,0]=4 52 B7R1.2 CN1CCC(O)C1 26861 [0,0,0,1,0,0|1,0,2]=4 53 B7R1.2 CN1N=NC(N)=N1 28551 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.2 O=C1CNC(=O)N1 31508 [0,0,0,1,0,0|3,0,0]=4 55 B7R1.20 O=C(O)CC1CC1 17070 [0,0,0,1,0,0|2,0,0]=3 56 B5R0.5 CC(=O)C(=O)O 01522 [0,0,0,0,1,0|3,0,0]=4 57 B5R0.5 CC(=O)C(=O)[O-] 01189 [0,0,0,0,1,0|3,0,0]=4 58 B5R0.5 CC(=O)C(C)O 02002 [0,0,0,0,1,0|3,0,0]=4 59 B5R0.5 CC(=O)N(C)C 02302 [0,0,0,0,1,0|1,0,0]=2 60 B5R0.5 CC(Br)C(=O)O 24474 [0,0,0,0,1,0|3,0,0]=4 61 B5R0.5 CC(N)C(=O)O 00017 [0,0,0,0,1,0|3,0,0]=4 62 B5R0.5 CC(O)C(=O)O 32027 [0,0,0,0,1,0|3,0,0]=4 63 B5R0.5 CC(O)C(=O)[O-] 01614 [0,0,0,0,1,0|3,0,0]=4 64 B5R0.5 CC(O)C(=O)[O-] 26499 [0,0,0,0,1,0|3,0,0]=4 65 B5R0.5 CN(C)C(=N)N 27353 [0,0,0,0,1,0|1,0,0]=2 66 B5R0.5 CN(C)C(N)=O 21201 [0,0,0,0,1,0|0,0,0]=1 67 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [0,0,0,0,1,0|3,0,0]=4 68 B5R0.5 C[C@@H](N)C(=O)O 00016 [0,0,0,0,1,0|3,0,0]=4 69 B5R0.5 C[C@@H](N)C(=O)O 00221 [0,0,0,0,1,0|3,0,0]=4 70 B5R0.5 C[C@@H](N)C(N)=O 03011 [0,0,0,0,1,0|2,0,0]=3 71 B5R0.5 C[C@@H](O)C(=O)O 08023 [0,0,0,0,1,0|3,0,0]=4 72 B5R0.5 C[C@H](Cl)C(=O)O 09905 [0,0,0,0,1,0|3,0,0]=4 73 B5R0.5 C[C@H](N)C(=O)O 00019 [0,0,0,0,1,0|3,0,0]=4 74 B5R0.5 C[C@H](N)C(=O)O 26711 [0,0,0,0,1,0|3,0,0]=4 75 B5R0.5 C[C@H](N)C(=O)O 26712 [0,0,0,0,1,0|3,0,0]=4 76 B5R0.5 C[C@H](N)C(N)=O 03010 [0,0,0,0,1,0|2,0,0]=3 77 B5R0.5 C[C@H](N)C(N)=O 05831 [0,0,0,0,1,0|2,0,0]=3 78 B5R0.5 C[C@H](N)C(N)=O 05832 [0,0,0,0,1,0|2,0,0]=3 79 B5R0.5 C[C@H](O)C(=O)O 21919 [0,0,0,0,1,0|3,0,0]=4 80 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [0,0,0,0,1,0|3,0,0]=4 81 B5R0.5 NC(=O)C(=O)[O-] 00374 [0,0,0,0,1,0|3,0,0]=4 82 B5R0.5 NC(=O)C(N)=O 27158 [0,0,0,0,1,0|3,0,0]=4 83 B7R0.6 CC(=O)CCC(C)=O 27195 [0,0,0,0,0,1|3,0,0]=4 84 B7R0.6 CC(=O)CNC(C)=O 18453 [0,0,0,0,0,1|3,0,0]=4 85 B7R0.6 CC(=O)NCC(=O)O 02611 [0,0,0,0,0,1|3,0,0]=4 86 B7R0.6 CN(C)CCN(C)C 00653 [0,0,0,0,0,1|3,0,0]=4 87 B4R0.1 C=C(C)CN 22406 [2,0,0,0,0,0|1,0,1]=4 88 B4R0.1 C=CC(N)=O 00004 [2,0,0,0,0,0|0,0,2]=4 89 B4R0.1 CC(C)NN 31308 [2,0,0,0,0,0|2,0,0]=4 90 B4R0.1 CCC(=O)O 01518 [2,0,0,0,0,0|1,0,0]=3 91 B4R0.1 CCC(=O)O 30086 [2,0,0,0,0,0|1,0,0]=3 92 B4R0.1 CCC(=O)[O-] 01519 [2,0,0,0,0,0|1,0,0]=3 93 B4R0.1 CN(C)C=O 00575 [2,0,0,0,0,0|0,0,0]=2 94 B4R0.1 CN(C)C=O 30143 [2,0,0,0,0,0|0,0,0]=2 95 B4R0.1 CNC(C)=O 27186 [2,0,0,0,0,0|1,0,0]=3 96 B4R0.1 CSC(=N)N 29498 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.1 C[C@@H](O)CN 16633 [2,0,0,0,0,0|2,0,0]=4 98 B4R0.1 C[C@H](O)CN 16632 [2,0,0,0,0,0|2,0,0]=4 99 B4R0.1 C[N+](C)=CCl 30327 [2,0,0,0,0,0|1,0,1]=4 100 B4R0.1 NC(=O)CBr 00841 [2,0,0,0,0,0|1,0,0]=3 101 B4R0.1 NC(=O)CI 02327 [2,0,0,0,0,0|1,0,0]=3 102 B4R0.1 NC(=O)CO 22515 [2,0,0,0,0,0|1,0,0]=3 103 B4R0.1 NC(=O)NO 24533 [2,0,0,0,0,0|1,0,0]=3 104 B4R0.1 NCC(=O)O 00163 [2,0,0,0,0,0|1,0,0]=3 105 B4R0.1 NCC(=O)O 00164 [2,0,0,0,0,0|1,0,0]=3 106 B4R0.1 NCC(=O)O 32005 [2,0,0,0,0,0|1,0,0]=3 107 B4R0.1 NCC(=O)[O-] 21750 [2,0,0,0,0,0|1,0,0]=3 108 B4R0.1 NCC(N)=O 01302 [2,0,0,0,0,0|0,0,0]=2 109 B4R0.1 NCC(N)=O 06066 [2,0,0,0,0,0|0,0,0]=2 110 B4R0.1 NNC(N)=O 21889 [2,0,0,0,0,0|1,0,0]=3 111 B4R0.1 O=C(O)CBr 26843 [2,0,0,0,0,0|2,0,0]=4 112 B4R0.1 O=C(O)CCl 32016 [2,0,0,0,0,0|2,0,0]=4 113 B4R0.1 O=C(O)CS 01637 [2,0,0,0,0,0|2,0,0]=4 114 B4R0.1 O=C([O-])CS 00276 [2,0,0,0,0,0|2,0,0]=4 115 B4R0.2 CNCCCl 22455 [2,0,0,0,0,0|1,0,1]=4 116 B6R0.1 CCOC(=O)CN 03073 [1,1,0,0,0,0|2,0,0]=4 117 B6R0.1 CNC(=O)CC#N 17980 [1,1,0,0,0,0|2,0,0]=4 118 B6R0.1 CNCC(=O)OC 03135 [1,1,0,0,0,0|1,0,0]=3 119 B6R0.3 C=CC(=O)N(C)C 30343 [1,1,0,0,0,0|1,0,1]=4 120 B6R0.3 CCC(O)C(=O)[O-] 21649 [1,1,0,0,0,0|2,0,0]=4 121 B6R0.3 CC[C@@H](N)C(=O)O 00806 [1,1,0,0,0,0|2,0,0]=4 122 B6R0.3 CC[C@H](N)C(=O)O 01432 [1,1,0,0,0,0|2,0,0]=4 123 B6R0.3 CC[C@H](N)C(N)=O 05812 [1,1,0,0,0,0|1,0,0]=3 124 B6R0.3 CC[C@H](N)C(N)=O 11653 [1,1,0,0,0,0|1,0,0]=3 125 B6R0.3 CC[C@H](O)C(=O)O 21126 [1,1,0,0,0,0|2,0,0]=4 126 B6R0.3 CN(C)C(=O)CN 06069 [1,1,0,0,0,0|0,0,2]=4 127 B6R0.3 CN(C)C(=O)CN 14018 [1,1,0,0,0,0|0,0,2]=4 128 B6R0.3 CNC(C)C(=O)O 06342 [1,1,0,0,0,0|1,0,0]=3 129 B6R0.3 CN[C@@H](C)C(=O)O 02647 [1,1,0,0,0,0|1,0,0]=3 130 B6R0.3 CN[C@H](C)C(=O)O 04405 [1,1,0,0,0,0|1,0,0]=3 131 B6R0.3 NC(=O)[C@@H](N)CO 09121 [1,1,0,0,0,0|2,0,0]=4 132 B6R0.4 CC(C)NCCN 22357 [1,1,0,0,0,0|1,0,1]=4 133 B6R0.4 NCCCC(=O)O 04887 [1,1,0,0,0,0|2,0,0]=4 134 B6R0.4 O=C(O)CCCBr 26847 [1,1,0,0,0,0|2,0,0]=4 135 B6R0.4 O=C(O)CCCS 22299 [1,1,0,0,0,0|2,0,0]=4 136 B6R0.5 CC(C)(C)CC=O 27622 [1,1,0,0,0,0|1,0,0]=3 137 B6R0.7 CC(C)(C)S(N)=O 31460 [0,1,0,0,1,0|2,0,0]=4 138 B6R0.7 CC(C)(C)[S@@](N)=O 31474 [0,1,0,0,1,0|2,0,0]=4 139 B6R0.7 CC(C)(C)[S@](N)=O 29747 [0,1,0,0,1,0|2,0,0]=4 140 B6R0.7 CC(C)(N)C(=O)O 02864 [0,1,0,0,1,0|2,0,0]=4 141 B6R0.7 CC(C)(O)C(=O)O 14074 [0,1,0,0,1,0|2,0,0]=4 142 B6R0.7 CN(C)P(=O)(Cl)Cl 31355 [0,1,0,0,1,0|2,0,0]=4 143 B8R0.9 CNC(=O)CNC(C)=O 04358 [0,1,0,0,0,1|2,0,0]=4 144 B8R0.23 CC(=O)N[C@@H](C)C(N)=O 02606 [0,1,0,0,0,1|2,0,0]=4 145 B8R0.23 CC(C)CC(N)C(=O)O 00369 [0,1,0,0,0,1|2,0,0]=4 146 B8R0.23 CC(C)CC(N)C(N)=O 08455 [0,1,0,0,0,1|1,0,0]=3 147 B8R0.23 CC(C)C[C@@H](N)C(=O)O 00199 [0,1,0,0,0,1|2,0,0]=4 148 B8R0.23 CC(C)C[C@@H](N)C(N)=O 03088 [0,1,0,0,0,1|1,0,0]=3 149 B8R0.23 CC(C)C[C@@H](N)C(N)=O 08444 [0,1,0,0,0,1|1,0,0]=3 150 B8R0.23 CC(C)C[C@@H](O)C(=O)O 14809 [0,1,0,0,0,1|2,0,0]=4 151 B8R0.23 CC(C)C[C@H](N)C(=O)O 00200 [0,1,0,0,0,1|2,0,0]=4 152 B8R0.23 CC(C)C[C@H](N)C(=O)O 29817 [0,1,0,0,0,1|2,0,0]=4 153 B8R0.23 CC(C)C[C@H](N)C(=O)O 33065 [0,1,0,0,0,1|2,0,0]=4 154 B8R0.23 CC(C)C[C@H](N)C(N)=O 03087 [0,1,0,0,0,1|1,0,0]=3 155 B8R0.23 CC(C)C[C@H](N)C(N)=O 08821 [0,1,0,0,0,1|1,0,0]=3 156 B8R0.23 CC(C)C[C@H](O)C(=O)O 06277 [0,1,0,0,0,1|2,0,0]=4 157 B8R0.23 CC(C)[C@@H](N)CC(=O)O 31966 [0,1,0,0,0,1|2,0,0]=4 158 B8R0.23 CC(C)[C@H](N)CC(=O)O 12840 [0,1,0,0,0,1|2,0,0]=4 159 B8R0.2 CC(C)[C@H](N)C(=O)CCl 14401 [0,2,0,0,0,0|2,0,0]=4 160 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 03252 [0,2,0,0,0,0|2,0,0]=4 161 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 05844 [0,2,0,0,0,0|2,0,0]=4 162 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 05935 [0,2,0,0,0,0|2,0,0]=4 163 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 06031 [0,2,0,0,0,0|2,0,0]=4 164 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 00263 [0,2,0,0,0,0|2,0,0]=4 165 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 12377 [0,2,0,0,0,0|2,0,0]=4 166 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 06110 [0,2,0,0,0,0|1,0,0]=3 167 B8R0.2 CNC(=O)[C@@H](N)[C@@H](C)O 06244 [0,2,0,0,0,0|2,0,0]=4 168 B8R0.2 CNC(=O)[C@@H](N)[C@@H](C)O 14419 [0,2,0,0,0,0|2,0,0]=4 169 B8R0.2 COC(=O)C(N)C(C)C 12374 [0,2,0,0,0,0|2,0,0]=4 170 B8R0.2 COC(=O)[C@@H](N)C(C)C 01826 [0,2,0,0,0,0|2,0,0]=4 171 B8R0.2 COC(=O)[C@H](N)C(C)C 06014 [0,2,0,0,0,0|2,0,0]=4 172 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O 12105 [0,2,0,0,0,0|2,0,0]=4 173 B8R0.16 COC(CC(C)=O)OC 27194 [0,2,0,0,0,0|2,0,0]=4 174 B8R0.24 CC(C)(C)OC(=O)CN 03072 [0,2,0,0,0,0|2,0,0]=4 175 B8R0.24 CC(C)(C)OC(=O)CN 04433 [0,2,0,0,0,0|2,0,0]=4 176 B8R0.24 CC(C)(C)OC(=O)NN 02286 [0,2,0,0,0,0|2,0,0]=4 177 B8R0.24 CC(C)(C)OC(=O)NO 29751 [0,2,0,0,0,0|2,0,0]=4 178 B8R0.27 CC(C)(C)C(N)C(=O)O 08466 [0,2,0,0,0,0|2,0,0]=4 179 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 02555 [0,2,0,0,0,0|2,0,0]=4 180 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 02554 [0,2,0,0,0,0|2,0,0]=4 181 B8R0.27 CC(C)(S)C(N)C(=O)O 21824 [0,2,0,0,0,0|2,0,0]=4 182 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O 02591 [0,2,0,0,0,0|2,0,0]=4 183 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 02590 [0,2,0,0,0,0|2,0,0]=4 184 B8R0.18 CNC(C(=O)O)C(C)C 06344 [0,2,0,0,0,0|2,0,0]=4 185 B8R0.18 CN[C@@H](C(=O)O)C(C)C 04461 [0,2,0,0,0,0|2,0,0]=4 186 B8R0.18 CN[C@H](C(=O)O)C(C)C 02677 [0,2,0,0,0,0|2,0,0]=4 187 B8R0.37 CC(C)C(C)(N)C(=O)O 05779 [0,2,0,0,0,0|2,0,0]=4 188 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 07078 [0,2,0,0,0,0|2,0,0]=4 189 B8R0.37 CC(C)[C@](C)(N)C(=O)O 14069 [0,2,0,0,0,0|2,0,0]=4 190 B6R1.2 O=C1C=CCN1 18447 [1,0,0,1,0,0|1,0,1]=4 191 B6R1.2 O=C1CCCC1 26774 [1,0,0,1,0,0|2,0,0]=4 192 B6R1.2 O=C1CCCN1 26934 [1,0,0,1,0,0|1,0,0]=3 193 B6R1.2 O=C1CCNC1 31268 [1,0,0,1,0,0|1,0,0]=3 194 B6R1.2 O=C1CCSC1 29785 [1,0,0,1,0,0|2,0,0]=4 195 B6R1.2 O=C1NCCN1 01974 [1,0,0,1,0,0|2,0,0]=4 196 B6R1.2 O=C1NCCO1 31325 [1,0,0,1,0,0|2,0,0]=4 197 B6R1.5 CN1CC(N)C1 19363 [1,0,0,1,0,0|0,0,1]=3 198 B6R1.11 N=C(N)C1CC1 31280 [1,0,0,1,0,0|2,0,0]=4 199 B8R1.3 CN1CCC(N)CC1 16986 [0,0,0,1,0,1|1,0,1]=4 200 B8R1.18 CN1CC(=O)N=C1N 02838 [0,1,0,1,0,0|0,0,2]=4 201 B8R1.18 CN1CC(=O)N=C1N 21878 [0,1,0,1,0,0|0,0,2]=4 202 B8R1.18 CN1CC(=O)NC1=O 31509 [0,1,0,1,0,0|0,0,1]=3 203 B8R1.18 NN1CC(=O)NC1=O 16997 [0,1,0,1,0,0|1,0,1]=4 204 B8R1.18 NN1CC(=O)NC1=O 17889 [0,1,0,1,0,0|1,0,1]=4 205 B8R1.40 NCC(=O)NC1CC1 18684 [0,1,0,1,0,0|2,0,0]=4 206 B8R1.54 N[C@@H](C(=O)O)C1CC1 16797 [0,1,0,1,0,0|2,0,0]=4 207 B8R1.54 N[C@H](C(=O)O)C1CC1 16798 [0,1,0,1,0,0|2,0,0]=4