INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11094, 'Quercetin-3-rhamnoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:206][C@@H:205]4O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@H:202](O)[C@H:203](O)[C@H:204]4O', 'C[C@@H]4O[C@@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@H](O)[C@H](O)[C@H]4O', '[CH3:18][C@@H:72]4O[C@@H:104](O[c:136]3[c:159]([c:123]1[cH:123][cH:116][c:146](O)[c:150](O)[cH:117]1)o[c:159]2[cH:95][c:166](O)[cH:100][c:163](O)[c:106]2[c:180]3=O)[C@H:72](O)[C@H:72](O)[C@H:73]4O', '32 35 C:206 15.53 -14.46 O 15.53 -11.67 O 10.67 -7.46 O 21.57 -5.36 O 21.57 -8.18 O 13.13 -11.67 O 17.96 -15.84 O 20.37 -11.67 O 20.37 -14.46 C:105 19.15 -5.36 C:106 17.96 -6.06 C:6 11.88 -9.57 C:102 19.15 -8.18 C:8 13.13 -7.46 O 17.96 -10.27 O 16.73 -12.37 O 15.53 -7.46 C:7 11.88 -8.18 C:104 20.37 -6.06 C:103 20.37 -7.46 C:5 13.13 -10.27 C:101 17.96 -7.46 C:3 16.73 -9.57 C:2 16.73 -8.18 C:4 15.53 -10.27 C:9 14.32 -8.18 C:10 14.32 -9.57 C:205 16.73 -13.78 C:201 17.96 -11.67 C:204 17.96 -14.46 C:202 19.15 -12.37 C:203 19.15 -13.78 28 1 -2 2 25 2 3 18 1 4 19 1 5 20 1 6 21 1 30 7 -1 31 8 -2 32 9 -2 10 11 2 10 19 1 11 22 1 12 18 2 12 21 1 13 20 1 13 22 2 14 18 1 14 26 2 15 23 1 29 15 -1 16 28 1 16 29 1 17 24 1 17 26 1 19 20 2 21 27 2 22 24 1 23 24 2 23 25 1 25 27 1 26 27 1 28 30 1 29 31 1 30 32 1 31 32 1', '32 35 C 15.53 -14.46 O 15.53 -11.67 O 10.67 -7.46 O 21.57 -5.36 O 21.57 -8.18 O 13.13 -11.67 O 17.96 -15.84 O 20.37 -11.67 O 20.37 -14.46 C 19.15 -5.36 C 17.96 -6.06 C 11.88 -9.57 C 19.15 -8.18 C 13.13 -7.46 O 17.96 -10.27 O 16.73 -12.37 O 15.53 -7.46 C 11.88 -8.18 C 20.37 -6.06 C 20.37 -7.46 C 13.13 -10.27 C 17.96 -7.46 C 16.73 -9.57 C 16.73 -8.18 C 15.53 -10.27 C 14.32 -8.18 C 14.32 -9.57 C 16.73 -13.78 C 17.96 -11.67 C 17.96 -14.46 C 19.15 -12.37 C 19.15 -13.78 28 1 -2 2 25 2 3 18 1 4 19 1 5 20 1 6 21 1 30 7 -1 31 8 -2 32 9 -2 10 11 2 10 19 1 11 22 1 12 18 2 12 21 1 13 20 1 13 22 2 14 18 1 14 26 2 15 23 1 29 15 -1 16 28 1 16 29 1 17 24 1 17 26 1 19 20 2 21 27 2 22 24 1 23 24 2 23 25 1 25 27 1 26 27 1 28 30 1 29 31 1 30 32 1 31 32 1', '32 35 C:18 15.53 -14.46 O 15.53 -11.67 O 10.67 -7.46 O 21.57 -5.36 O 21.57 -8.18 O 13.13 -11.67 O 17.96 -15.84 O 20.37 -11.67 O 20.37 -14.46 C:116 19.15 -5.36 C:123 17.96 -6.06 C:100 11.88 -9.57 C:117 19.15 -8.18 C:95 13.13 -7.46 O 17.96 -10.27 O 16.73 -12.37 O 15.53 -7.46 C:166 11.88 -8.18 C:146 20.37 -6.06 C:150 20.37 -7.46 C:163 13.13 -10.27 C:123 17.96 -7.46 C:136 16.73 -9.57 C:159 16.73 -8.18 C:180 15.53 -10.27 C:159 14.32 -8.18 C:106 14.32 -9.57 C:72 16.73 -13.78 C:104 17.96 -11.67 C:73 17.96 -14.46 C:72 19.15 -12.37 C:72 19.15 -13.78 28 1 -2 2 25 2 3 18 1 4 19 1 5 20 1 6 21 1 30 7 -1 31 8 -2 32 9 -2 10 11 2 10 19 1 11 22 1 12 18 2 12 21 1 13 20 1 13 22 2 14 18 1 14 26 2 15 23 1 29 15 -1 16 28 1 16 29 1 17 24 1 17 26 1 19 20 2 21 27 2 22 24 1 23 24 2 23 25 1 25 27 1 26 27 1 28 30 1 29 31 1 30 32 1 31 32 1', 'C21H20O11', 448.218, 'M', 'ph51_1133_3', 2895, '', '', '1', 1, NULL, NULL),
(11095, 'Kaempferol 3-rhamnoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:206][C@@H:205]4O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@H:202](O)[C@H:203](O)[C@H:204]4O', 'C[C@@H]4O[C@@H](Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)[C@H](O)[C@H](O)[C@H]4O', '[CH3:18][C@@H:72]4O[C@@H:104](O[c:136]3[c:159]([c:123]1[cH:132][cH:117][c:162](O)[cH:117][cH:132]1)o[c:159]2[cH:95][c:166](O)[cH:100][c:163](O)[c:106]2[c:180]3=O)[C@H:72](O)[C@H:72](O)[C@H:73]4O', '31 34 C:206 15.53 -14.46 O 15.53 -11.67 O 21.57 -5.36 O 10.67 -7.46 O 13.13 -11.67 O 17.96 -15.84 O 20.37 -11.67 O 20.37 -14.46 C:105 19.15 -5.36 C:103 20.37 -7.46 C:106 17.96 -6.06 C:102 19.15 -8.18 C:6 11.88 -9.57 C:8 13.13 -7.46 O 17.96 -10.27 O 16.73 -12.37 O 15.53 -7.46 C:104 20.37 -6.06 C:7 11.88 -8.18 C:5 13.13 -10.27 C:101 17.96 -7.46 C:3 16.73 -9.57 C:2 16.73 -8.18 C:4 15.53 -10.27 C:9 14.32 -8.18 C:10 14.32 -9.57 C:205 16.73 -13.78 C:201 17.96 -11.67 C:204 17.96 -14.46 C:202 19.15 -12.37 C:203 19.15 -13.78 27 1 -2 2 24 2 3 18 1 4 19 1 5 20 1 29 6 -1 30 7 -2 31 8 -2 9 11 2 9 18 1 10 12 1 10 18 2 11 21 1 12 21 2 13 19 2 13 20 1 14 19 1 14 25 2 15 22 1 28 15 -1 16 27 1 16 28 1 17 23 1 17 25 1 20 26 2 21 23 1 22 23 2 22 24 1 24 26 1 25 26 1 27 29 1 28 30 1 29 31 1 30 31 1', '31 34 C 15.53 -14.46 O 15.53 -11.67 O 21.57 -5.36 O 10.67 -7.46 O 13.13 -11.67 O 17.96 -15.84 O 20.37 -11.67 O 20.37 -14.46 C 19.15 -5.36 C 20.37 -7.46 C 17.96 -6.06 C 19.15 -8.18 C 11.88 -9.57 C 13.13 -7.46 O 17.96 -10.27 O 16.73 -12.37 O 15.53 -7.46 C 20.37 -6.06 C 11.88 -8.18 C 13.13 -10.27 C 17.96 -7.46 C 16.73 -9.57 C 16.73 -8.18 C 15.53 -10.27 C 14.32 -8.18 C 14.32 -9.57 C 16.73 -13.78 C 17.96 -11.67 C 17.96 -14.46 C 19.15 -12.37 C 19.15 -13.78 27 1 -2 2 24 2 3 18 1 4 19 1 5 20 1 29 6 -1 30 7 -2 31 8 -2 9 11 2 9 18 1 10 12 1 10 18 2 11 21 1 12 21 2 13 19 2 13 20 1 14 19 1 14 25 2 15 22 1 28 15 -1 16 27 1 16 28 1 17 23 1 17 25 1 20 26 2 21 23 1 22 23 2 22 24 1 24 26 1 25 26 1 27 29 1 28 30 1 29 31 1 30 31 1', '31 34 C:18 15.53 -14.46 O 15.53 -11.67 O 21.57 -5.36 O 10.67 -7.46 O 13.13 -11.67 O 17.96 -15.84 O 20.37 -11.67 O 20.37 -14.46 C:117 19.15 -5.36 C:117 20.37 -7.46 C:132 17.96 -6.06 C:132 19.15 -8.18 C:100 11.88 -9.57 C:95 13.13 -7.46 O 17.96 -10.27 O 16.73 -12.37 O 15.53 -7.46 C:162 20.37 -6.06 C:166 11.88 -8.18 C:163 13.13 -10.27 C:123 17.96 -7.46 C:136 16.73 -9.57 C:159 16.73 -8.18 C:180 15.53 -10.27 C:159 14.32 -8.18 C:106 14.32 -9.57 C:72 16.73 -13.78 C:104 17.96 -11.67 C:73 17.96 -14.46 C:72 19.15 -12.37 C:72 19.15 -13.78 27 1 -2 2 24 2 3 18 1 4 19 1 5 20 1 29 6 -1 30 7 -2 31 8 -2 9 11 2 9 18 1 10 12 1 10 18 2 11 21 1 12 21 2 13 19 2 13 20 1 14 19 1 14 25 2 15 22 1 28 15 -1 16 27 1 16 28 1 17 23 1 17 25 1 20 26 2 21 23 1 22 23 2 22 24 1 24 26 1 25 26 1 27 29 1 28 30 1 29 31 1 30 31 1', 'C21H20O10', 432.219, 'M', 'ph51_1133_4', 2895, '', '', '1', 1, NULL, NULL),
(11096, 'Quercetin 3-(3''''-acetylrhamnoside)', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:203002][C:203001](=O)O[C@@H:203]4[C@@H:204](O)[C@H:205]([CH3:206])O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@@H:202]4O', 'CC(=O)O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@@H]4O', '[CH3:21][C:173](=O)O[C@@H:75]4[C@@H:73](O)[C@H:70]([CH3:18])O[C@@H:103](O[c:136]3[c:159]([c:123]1[cH:123][cH:116][c:147](O)[c:150](O)[cH:117]1)o[c:159]2[cH:95][c:166](O)[cH:100][c:163](O)[c:106]2[c:179]3=O)[C@@H:70]4O', '35 38 C:203002 21.56 -16.20 C:206 15.49 -14.09 O 19.14 -16.20 O 15.49 -11.32 O 10.66 -7.11 O 21.56 -5.01 O 21.56 -7.83 O 13.10 -11.32 O 17.91 -15.47 O 20.34 -11.32 C:105 19.14 -5.01 C:106 17.91 -5.71 C:6 11.86 -9.22 C:102 19.14 -7.83 C:8 13.10 -7.11 O 20.34 -14.09 O 17.91 -9.92 O 16.68 -12.01 O 15.49 -7.11 C:203001 20.34 -15.47 C:7 11.86 -7.83 C:104 20.34 -5.71 C:103 20.34 -7.11 C:101 17.91 -7.11 C:5 13.10 -9.92 C:2 16.68 -7.83 C:3 16.68 -9.22 C:4 15.49 -9.92 C:9 14.28 -7.83 C:10 14.28 -9.22 C:205 16.68 -13.41 C:201 17.91 -11.32 C:204 17.91 -14.09 C:202 19.14 -12.01 C:203 19.14 -13.41 1 20 1 31 2 -2 3 20 2 4 28 2 5 21 1 6 22 1 7 23 1 8 25 1 33 9 -1 34 10 -2 11 12 2 11 22 1 12 24 1 13 21 2 13 25 1 14 23 1 14 24 2 15 21 1 15 29 2 16 20 1 35 16 -2 17 27 1 32 17 -1 18 31 1 18 32 1 19 26 1 19 29 1 22 23 2 24 26 1 25 30 2 26 27 2 27 28 1 28 30 1 29 30 1 31 33 1 32 34 1 33 35 1 34 35 1', '35 38 C 21.56 -16.20 C 15.49 -14.09 O 19.14 -16.20 O 15.49 -11.32 O 10.66 -7.11 O 21.56 -5.01 O 21.56 -7.83 O 13.10 -11.32 O 17.91 -15.47 O 20.34 -11.32 C 19.14 -5.01 C 17.91 -5.71 C 11.86 -9.22 C 19.14 -7.83 C 13.10 -7.11 O 20.34 -14.09 O 17.91 -9.92 O 16.68 -12.01 O 15.49 -7.11 C 20.34 -15.47 C 11.86 -7.83 C 20.34 -5.71 C 20.34 -7.11 C 17.91 -7.11 C 13.10 -9.92 C 16.68 -7.83 C 16.68 -9.22 C 15.49 -9.92 C 14.28 -7.83 C 14.28 -9.22 C 16.68 -13.41 C 17.91 -11.32 C 17.91 -14.09 C 19.14 -12.01 C 19.14 -13.41 1 20 1 31 2 -2 3 20 2 4 28 2 5 21 1 6 22 1 7 23 1 8 25 1 33 9 -1 34 10 -2 11 12 2 11 22 1 12 24 1 13 21 2 13 25 1 14 23 1 14 24 2 15 21 1 15 29 2 16 20 1 35 16 -2 17 27 1 32 17 -1 18 31 1 18 32 1 19 26 1 19 29 1 22 23 2 24 26 1 25 30 2 26 27 2 27 28 1 28 30 1 29 30 1 31 33 1 32 34 1 33 35 1 34 35 1', '35 38 C:21 21.56 -16.20 C:18 15.49 -14.09 O 19.14 -16.20 O 15.49 -11.32 O 10.66 -7.11 O 21.56 -5.01 O 21.56 -7.83 O 13.10 -11.32 O 17.91 -15.47 O 20.34 -11.32 C:116 19.14 -5.01 C:123 17.91 -5.71 C:100 11.86 -9.22 C:117 19.14 -7.83 C:95 13.10 -7.11 O 20.34 -14.09 O 17.91 -9.92 O 16.68 -12.01 O 15.49 -7.11 C:173 20.34 -15.47 C:166 11.86 -7.83 C:147 20.34 -5.71 C:150 20.34 -7.11 C:123 17.91 -7.11 C:163 13.10 -9.92 C:159 16.68 -7.83 C:136 16.68 -9.22 C:179 15.49 -9.92 C:159 14.28 -7.83 C:106 14.28 -9.22 C:70 16.68 -13.41 C:103 17.91 -11.32 C:73 17.91 -14.09 C:70 19.14 -12.01 C:75 19.14 -13.41 1 20 1 31 2 -2 3 20 2 4 28 2 5 21 1 6 22 1 7 23 1 8 25 1 33 9 -1 34 10 -2 11 12 2 11 22 1 12 24 1 13 21 2 13 25 1 14 23 1 14 24 2 15 21 1 15 29 2 16 20 1 35 16 -2 17 27 1 32 17 -1 18 31 1 18 32 1 19 26 1 19 29 1 22 23 2 24 26 1 25 30 2 26 27 2 27 28 1 28 30 1 29 30 1 31 33 1 32 34 1 33 35 1 34 35 1', 'C23H22O12', 490.239, 'M', 'ph51_1133_5', 2895, '', '', '1', 1, NULL, NULL),
(11097, 'Quercetin 3-(2''''-acetylrhamnoside)', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:202002][C:202001](=O)O[C@H:202]4[C@H:201](O[c:3]3[c:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)O[C@@H:205]([CH3:206])[C@H:204](O)[C@H:203]4O', 'CC(=O)O[C@H]4[C@H](Oc3c(c1ccc(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)O[C@@H](C)[C@H](O)[C@H]4O', '[CH3:21][C:172](=O)O[C@H:73]4[C@H:100](O[c:136]3[c:159]([c:123]1[cH:123][cH:116][c:147](O)[c:150](O)[cH:117]1)o[c:159]2[cH:95][c:166](O)[cH:100][c:163](O)[c:106]2[c:179]3=O)O[C@@H:72]([CH3:18])[C@H:74](O)[C@H:70]4O', '35 38 C:202002 22.17 -11.68 C:206 14.88 -14.43 O 20.94 -13.76 O 14.88 -11.65 O 10.04 -7.44 O 20.94 -5.35 O 20.95 -8.12 O 12.49 -11.65 O 17.31 -15.81 O 19.74 -14.43 C:105 18.50 -5.35 C:106 17.31 -6.05 C:6 11.24 -9.55 C:102 18.50 -8.16 C:8 12.49 -7.44 O 19.74 -11.65 O 17.31 -10.25 O 16.08 -12.35 O 14.88 -7.44 C:202001 20.95 -12.36 C:7 11.24 -8.16 C:104 19.74 -6.05 C:103 19.74 -7.44 C:101 17.31 -7.44 C:5 12.49 -10.25 C:2 16.08 -8.16 C:3 16.08 -9.55 C:4 14.88 -10.25 C:9 13.67 -8.16 C:10 13.67 -9.55 C:205 16.08 -13.75 C:201 17.31 -11.65 C:204 17.31 -14.43 C:203 18.50 -13.75 C:202 18.50 -12.35 1 20 1 31 2 -2 3 20 2 4 28 2 5 21 1 6 22 1 7 23 1 8 25 1 33 9 -1 34 10 -2 11 12 2 11 22 1 12 24 1 13 21 2 13 25 1 14 23 1 14 24 2 15 21 1 15 29 2 16 20 1 35 16 -2 17 27 1 32 17 -1 18 31 1 18 32 1 19 26 1 19 29 1 22 23 2 24 26 1 25 30 2 26 27 2 27 28 1 28 30 1 29 30 1 31 33 1 32 35 1 33 34 1 34 35 1', '35 38 C 22.17 -11.68 C 14.88 -14.43 O 20.94 -13.76 O 14.88 -11.65 O 10.04 -7.44 O 20.94 -5.35 O 20.95 -8.12 O 12.49 -11.65 O 17.31 -15.81 O 19.74 -14.43 C 18.50 -5.35 C 17.31 -6.05 C 11.24 -9.55 C 18.50 -8.16 C 12.49 -7.44 O 19.74 -11.65 O 17.31 -10.25 O 16.08 -12.35 O 14.88 -7.44 C 20.95 -12.36 C 11.24 -8.16 C 19.74 -6.05 C 19.74 -7.44 C 17.31 -7.44 C 12.49 -10.25 C 16.08 -8.16 C 16.08 -9.55 C 14.88 -10.25 C 13.67 -8.16 C 13.67 -9.55 C 16.08 -13.75 C 17.31 -11.65 C 17.31 -14.43 C 18.50 -13.75 C 18.50 -12.35 1 20 1 31 2 -2 3 20 2 4 28 2 5 21 1 6 22 1 7 23 1 8 25 1 33 9 -1 34 10 -2 11 12 2 11 22 1 12 24 1 13 21 2 13 25 1 14 23 1 14 24 2 15 21 1 15 29 2 16 20 1 35 16 -2 17 27 1 32 17 -1 18 31 1 18 32 1 19 26 1 19 29 1 22 23 2 24 26 1 25 30 2 26 27 2 27 28 1 28 30 1 29 30 1 31 33 1 32 35 1 33 34 1 34 35 1', '35 38 C:21 22.17 -11.68 C:18 14.88 -14.43 O 20.94 -13.76 O 14.88 -11.65 O 10.04 -7.44 O 20.94 -5.35 O 20.95 -8.12 O 12.49 -11.65 O 17.31 -15.81 O 19.74 -14.43 C:116 18.50 -5.35 C:123 17.31 -6.05 C:100 11.24 -9.55 C:117 18.50 -8.16 C:95 12.49 -7.44 O 19.74 -11.65 O 17.31 -10.25 O 16.08 -12.35 O 14.88 -7.44 C:172 20.95 -12.36 C:166 11.24 -8.16 C:147 19.74 -6.05 C:150 19.74 -7.44 C:123 17.31 -7.44 C:163 12.49 -10.25 C:159 16.08 -8.16 C:136 16.08 -9.55 C:179 14.88 -10.25 C:159 13.67 -8.16 C:106 13.67 -9.55 C:72 16.08 -13.75 C:100 17.31 -11.65 C:74 17.31 -14.43 C:70 18.50 -13.75 C:73 18.50 -12.35 1 20 1 31 2 -2 3 20 2 4 28 2 5 21 1 6 22 1 7 23 1 8 25 1 33 9 -1 34 10 -2 11 12 2 11 22 1 12 24 1 13 21 2 13 25 1 14 23 1 14 24 2 15 21 1 15 29 2 16 20 1 35 16 -2 17 27 1 32 17 -1 18 31 1 18 32 1 19 26 1 19 29 1 22 23 2 24 26 1 25 30 2 26 27 2 27 28 1 28 30 1 29 30 1 31 33 1 32 35 1 33 34 1 34 35 1', 'C23H22O12', 490.239, 'M', 'ph51_1133_6', 2895, '', '', '1', 1, NULL, NULL),
(11098, 'Quercetin 3-O-α-L-(2-O-β-D-glucopyranosyl)rhamnopyranoside-7-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:206][C@@H:205]6O[C@@H:201](O[c:3]4[c:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)o[c:9]3[cH:8][c:7](O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[cH:6][c:5](O)[c:10]3[c:4]4=O)[C@H:202](O[C@@H:401]5O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]5O)[C@H:203](O)[C@H:204]6O', 'C[C@@H]6O[C@@H](Oc4c(c1ccc(O)c(O)c1)oc3cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3c4=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O', '[CH3:18][C@@H:74]6O[C@@H:103](O[c:136]4[c:157]([c:122]1[cH:122][cH:117][c:159](O)[c:147](O)[cH:117]1)o[c:157]3[cH:95][c:164](O[C@@H:107]2O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:76]2O)[cH:100][c:162](O)[c:108]3[c:178]4=O)[C@H:83](O[C@@H:102]5O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]5O)[C@H:72](O)[C@H:72]6O', '54 59 C:206 14.89 -15.85 O 14.89 -13.05 O 13.68 -5.34 O 20.96 -17.95 O 20.96 -6.75 O 20.96 -9.59 O 12.51 -13.05 O 17.34 -17.24 O 10.04 -3.24 O 24.60 -15.85 O 7.63 -4.62 O 24.60 -13.05 O 7.63 -7.46 O 22.18 -11.65 O 19.74 -15.85 C:105 18.54 -6.76 C:106 17.34 -7.46 C:102 18.54 -9.56 C:6 11.25 -10.96 C:8 12.51 -8.87 C:306 12.51 -4.65 C:406 22.18 -17.24 O 10.04 -8.86 O 17.34 -11.65 O 16.11 -13.75 O 11.25 -6.76 O 20.96 -15.16 O 19.74 -13.05 O 14.89 -8.87 C:7 11.25 -9.56 C:104 19.74 -7.46 C:103 19.74 -8.87 C:101 17.34 -8.86 C:5 12.51 -11.65 C:3 16.11 -10.96 C:2 16.11 -9.56 C:4 14.89 -11.65 C:9 13.68 -9.56 C:10 13.68 -10.96 C:205 16.11 -15.16 C:305 11.25 -5.35 C:405 22.18 -15.85 C:204 17.34 -15.85 C:304 10.04 -4.62 C:404 23.39 -15.16 C:303 8.84 -5.34 C:403 23.39 -13.75 C:302 8.84 -6.75 C:402 22.18 -13.05 C:203 18.54 -15.16 C:301 10.04 -7.46 C:401 20.96 -13.75 C:201 17.34 -13.05 C:202 18.54 -13.75 40 1 -2 2 37 2 3 21 1 4 22 1 5 31 1 6 32 1 7 34 1 43 8 -1 44 9 -2 45 10 -2 46 11 -1 47 12 -1 48 13 -2 49 14 -2 50 15 -2 16 17 2 16 31 1 17 33 1 18 32 1 18 33 2 19 30 2 19 34 1 20 30 1 20 38 2 41 21 -1 42 22 -1 23 30 1 51 23 -1 24 35 1 53 24 -1 25 40 1 25 53 1 26 41 1 26 51 1 27 42 1 27 52 1 52 28 -1 54 28 -2 29 36 1 29 38 1 31 32 2 33 36 1 34 39 2 35 36 2 35 37 1 37 39 1 38 39 1 40 43 1 41 44 1 42 45 1 43 50 1 44 46 1 45 47 1 46 48 1 47 49 1 48 51 1 49 52 1 50 54 1 53 54 1', '54 59 C 14.89 -15.85 O 14.89 -13.05 O 13.68 -5.34 O 20.96 -17.95 O 20.96 -6.75 O 20.96 -9.59 O 12.51 -13.05 O 17.34 -17.24 O 10.04 -3.24 O 24.60 -15.85 O 7.63 -4.62 O 24.60 -13.05 O 7.63 -7.46 O 22.18 -11.65 O 19.74 -15.85 C 18.54 -6.76 C 17.34 -7.46 C 18.54 -9.56 C 11.25 -10.96 C 12.51 -8.87 C 12.51 -4.65 C 22.18 -17.24 O 10.04 -8.86 O 17.34 -11.65 O 16.11 -13.75 O 11.25 -6.76 O 20.96 -15.16 O 19.74 -13.05 O 14.89 -8.87 C 11.25 -9.56 C 19.74 -7.46 C 19.74 -8.87 C 17.34 -8.86 C 12.51 -11.65 C 16.11 -10.96 C 16.11 -9.56 C 14.89 -11.65 C 13.68 -9.56 C 13.68 -10.96 C 16.11 -15.16 C 11.25 -5.35 C 22.18 -15.85 C 17.34 -15.85 C 10.04 -4.62 C 23.39 -15.16 C 8.84 -5.34 C 23.39 -13.75 C 8.84 -6.75 C 22.18 -13.05 C 18.54 -15.16 C 10.04 -7.46 C 20.96 -13.75 C 17.34 -13.05 C 18.54 -13.75 40 1 -2 2 37 2 3 21 1 4 22 1 5 31 1 6 32 1 7 34 1 43 8 -1 44 9 -2 45 10 -2 46 11 -1 47 12 -1 48 13 -2 49 14 -2 50 15 -2 16 17 2 16 31 1 17 33 1 18 32 1 18 33 2 19 30 2 19 34 1 20 30 1 20 38 2 41 21 -1 42 22 -1 23 30 1 51 23 -1 24 35 1 53 24 -1 25 40 1 25 53 1 26 41 1 26 51 1 27 42 1 27 52 1 52 28 -1 54 28 -2 29 36 1 29 38 1 31 32 2 33 36 1 34 39 2 35 36 2 35 37 1 37 39 1 38 39 1 40 43 1 41 44 1 42 45 1 43 50 1 44 46 1 45 47 1 46 48 1 47 49 1 48 51 1 49 52 1 50 54 1 53 54 1', '54 59 C:18 14.89 -15.85 O 14.89 -13.05 O 13.68 -5.34 O 20.96 -17.95 O 20.96 -6.75 O 20.96 -9.59 O 12.51 -13.05 O 17.34 -17.24 O 10.04 -3.24 O 24.60 -15.85 O 7.63 -4.62 O 24.60 -13.05 O 7.63 -7.46 O 22.18 -11.65 O 19.74 -15.85 C:117 18.54 -6.76 C:122 17.34 -7.46 C:117 18.54 -9.56 C:100 11.25 -10.96 C:95 12.51 -8.87 C:62 12.51 -4.65 C:62 22.18 -17.24 O 10.04 -8.86 O 17.34 -11.65 O 16.11 -13.75 O 11.25 -6.76 O 20.96 -15.16 O 19.74 -13.05 O 14.89 -8.87 C:164 11.25 -9.56 C:159 19.74 -7.46 C:147 19.74 -8.87 C:122 17.34 -8.86 C:162 12.51 -11.65 C:136 16.11 -10.96 C:157 16.11 -9.56 C:178 14.89 -11.65 C:157 13.68 -9.56 C:108 13.68 -10.96 C:74 16.11 -15.16 C:79 11.25 -5.35 C:79 22.18 -15.85 C:72 17.34 -15.85 C:71 10.04 -4.62 C:71 23.39 -15.16 C:78 8.84 -5.34 C:78 23.39 -13.75 C:76 8.84 -6.75 C:75 22.18 -13.05 C:72 18.54 -15.16 C:107 10.04 -7.46 C:102 20.96 -13.75 C:103 17.34 -13.05 C:83 18.54 -13.75 40 1 -2 2 37 2 3 21 1 4 22 1 5 31 1 6 32 1 7 34 1 43 8 -1 44 9 -2 45 10 -2 46 11 -1 47 12 -1 48 13 -2 49 14 -2 50 15 -2 16 17 2 16 31 1 17 33 1 18 32 1 18 33 2 19 30 2 19 34 1 20 30 1 20 38 2 41 21 -1 42 22 -1 23 30 1 51 23 -1 24 35 1 53 24 -1 25 40 1 25 53 1 26 41 1 26 51 1 27 42 1 27 52 1 52 28 -1 54 28 -2 29 36 1 29 38 1 31 32 2 33 36 1 34 39 2 35 36 2 35 37 1 37 39 1 38 39 1 40 43 1 41 44 1 42 45 1 43 50 1 44 46 1 45 47 1 46 48 1 47 49 1 48 51 1 49 52 1 50 54 1 53 54 1', 'C33H40O21', 772.341, 'D', 'ph51_1139_2', 2896, '', '', '1', 1, NULL, NULL),
(11099, 'Myricetin 3-O-α-L-(2-O-β-D-glucopyranosyl)rhamnopyranoside-7-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:206][C@@H:205]6O[C@@H:201](O[c:3]4[c:2]([c:101]1[cH:106][c:105](O)[c:104](O)[c:103](O)[cH:102]1)o[c:9]3[cH:8][c:7](O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[cH:6][c:5](O)[c:10]3[c:4]4=O)[C@H:202](O[C@@H:401]5O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]5O)[C@H:203](O)[C@H:204]6O', 'C[C@@H]6O[C@@H](Oc4c(c1cc(O)c(O)c(O)c1)oc3cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3c4=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O', '[CH3:18][C@@H:74]6O[C@@H:103](O[c:139]4[c:157]([c:121]1[cH:109][c:162](O)[c:159](O)[c:162](O)[cH:109]1)o[c:157]3[cH:95][c:164](O[C@@H:107]2O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:76]2O)[cH:100][c:162](O)[c:108]3[c:179]4=O)[C@H:83](O[C@@H:102]5O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]5O)[C@H:72](O)[C@H:72]6O', '55 60 C:206 14.88 -15.84 O 14.88 -13.04 O 13.67 -5.34 O 20.94 -17.94 O 18.53 -5.34 O 20.94 -9.55 O 12.50 -13.04 O 20.94 -6.74 O 17.33 -17.23 O 10.03 -3.24 O 24.58 -15.84 O 7.62 -4.62 O 24.58 -13.04 O 7.62 -7.45 O 22.16 -11.64 O 19.72 -15.84 C:6 11.24 -10.95 C:106 17.33 -7.45 C:102 18.53 -9.55 C:8 12.50 -8.85 C:306 12.50 -4.62 C:406 22.16 -17.23 O 10.03 -8.85 O 17.33 -11.64 O 16.10 -13.74 O 11.24 -6.75 O 20.94 -15.15 O 19.72 -13.04 O 14.88 -8.85 C:7 11.24 -9.55 C:105 18.53 -6.75 C:103 19.72 -8.85 C:101 17.33 -8.85 C:5 12.50 -11.64 C:104 19.72 -7.45 C:3 16.10 -10.95 C:2 16.10 -9.55 C:4 14.88 -11.64 C:9 13.67 -9.55 C:10 13.67 -10.95 C:205 16.10 -15.15 C:305 11.24 -5.34 C:405 22.16 -15.84 C:204 17.33 -15.84 C:304 10.03 -4.62 C:404 23.37 -15.15 C:303 8.83 -5.34 C:403 23.37 -13.74 C:302 8.83 -6.74 C:402 22.16 -13.04 C:203 18.53 -15.15 C:301 10.03 -7.45 C:201 17.33 -13.04 C:401 20.94 -13.74 C:202 18.53 -13.74 41 1 -2 2 38 2 3 21 1 4 22 1 5 31 1 6 32 1 7 34 1 8 35 1 44 9 -1 45 10 -2 46 11 -2 47 12 -1 48 13 -1 49 14 -2 50 15 -2 51 16 -2 17 30 2 17 34 1 18 31 2 18 33 1 19 32 1 19 33 2 20 30 1 20 39 2 42 21 -1 43 22 -1 23 30 1 52 23 -1 24 36 1 53 24 -1 25 41 1 25 53 1 26 42 1 26 52 1 27 43 1 27 54 1 54 28 -1 55 28 -2 29 37 1 29 39 1 31 35 1 32 35 2 33 37 1 34 40 2 36 37 2 36 38 1 38 40 1 39 40 1 41 44 1 42 45 1 43 46 1 44 51 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 54 1 51 55 1 53 55 1', '55 60 C 14.88 -15.84 O 14.88 -13.04 O 13.67 -5.34 O 20.94 -17.94 O 18.53 -5.34 O 20.94 -9.55 O 12.50 -13.04 O 20.94 -6.74 O 17.33 -17.23 O 10.03 -3.24 O 24.58 -15.84 O 7.62 -4.62 O 24.58 -13.04 O 7.62 -7.45 O 22.16 -11.64 O 19.72 -15.84 C 11.24 -10.95 C 17.33 -7.45 C 18.53 -9.55 C 12.50 -8.85 C 12.50 -4.62 C 22.16 -17.23 O 10.03 -8.85 O 17.33 -11.64 O 16.10 -13.74 O 11.24 -6.75 O 20.94 -15.15 O 19.72 -13.04 O 14.88 -8.85 C 11.24 -9.55 C 18.53 -6.75 C 19.72 -8.85 C 17.33 -8.85 C 12.50 -11.64 C 19.72 -7.45 C 16.10 -10.95 C 16.10 -9.55 C 14.88 -11.64 C 13.67 -9.55 C 13.67 -10.95 C 16.10 -15.15 C 11.24 -5.34 C 22.16 -15.84 C 17.33 -15.84 C 10.03 -4.62 C 23.37 -15.15 C 8.83 -5.34 C 23.37 -13.74 C 8.83 -6.74 C 22.16 -13.04 C 18.53 -15.15 C 10.03 -7.45 C 17.33 -13.04 C 20.94 -13.74 C 18.53 -13.74 41 1 -2 2 38 2 3 21 1 4 22 1 5 31 1 6 32 1 7 34 1 8 35 1 44 9 -1 45 10 -2 46 11 -2 47 12 -1 48 13 -1 49 14 -2 50 15 -2 51 16 -2 17 30 2 17 34 1 18 31 2 18 33 1 19 32 1 19 33 2 20 30 1 20 39 2 42 21 -1 43 22 -1 23 30 1 52 23 -1 24 36 1 53 24 -1 25 41 1 25 53 1 26 42 1 26 52 1 27 43 1 27 54 1 54 28 -1 55 28 -2 29 37 1 29 39 1 31 35 1 32 35 2 33 37 1 34 40 2 36 37 2 36 38 1 38 40 1 39 40 1 41 44 1 42 45 1 43 46 1 44 51 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 54 1 51 55 1 53 55 1', '55 60 C:18 14.88 -15.84 O 14.88 -13.04 O 13.67 -5.34 O 20.94 -17.94 O 18.53 -5.34 O 20.94 -9.55 O 12.50 -13.04 O 20.94 -6.74 O 17.33 -17.23 O 10.03 -3.24 O 24.58 -15.84 O 7.62 -4.62 O 24.58 -13.04 O 7.62 -7.45 O 22.16 -11.64 O 19.72 -15.84 C:100 11.24 -10.95 C:109 17.33 -7.45 C:109 18.53 -9.55 C:95 12.50 -8.85 C:62 12.50 -4.62 C:62 22.16 -17.23 O 10.03 -8.85 O 17.33 -11.64 O 16.10 -13.74 O 11.24 -6.75 O 20.94 -15.15 O 19.72 -13.04 O 14.88 -8.85 C:164 11.24 -9.55 C:162 18.53 -6.75 C:162 19.72 -8.85 C:121 17.33 -8.85 C:162 12.50 -11.64 C:159 19.72 -7.45 C:139 16.10 -10.95 C:157 16.10 -9.55 C:179 14.88 -11.64 C:157 13.67 -9.55 C:108 13.67 -10.95 C:74 16.10 -15.15 C:79 11.24 -5.34 C:78 22.16 -15.84 C:72 17.33 -15.84 C:71 10.03 -4.62 C:71 23.37 -15.15 C:78 8.83 -5.34 C:78 23.37 -13.74 C:76 8.83 -6.74 C:75 22.16 -13.04 C:72 18.53 -15.15 C:107 10.03 -7.45 C:103 17.33 -13.04 C:102 20.94 -13.74 C:83 18.53 -13.74 41 1 -2 2 38 2 3 21 1 4 22 1 5 31 1 6 32 1 7 34 1 8 35 1 44 9 -1 45 10 -2 46 11 -2 47 12 -1 48 13 -1 49 14 -2 50 15 -2 51 16 -2 17 30 2 17 34 1 18 31 2 18 33 1 19 32 1 19 33 2 20 30 1 20 39 2 42 21 -1 43 22 -1 23 30 1 52 23 -1 24 36 1 53 24 -1 25 41 1 25 53 1 26 42 1 26 52 1 27 43 1 27 54 1 54 28 -1 55 28 -2 29 37 1 29 39 1 31 35 1 32 35 2 33 37 1 34 40 2 36 37 2 36 38 1 38 40 1 39 40 1 41 44 1 42 45 1 43 46 1 44 51 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 54 1 51 55 1 53 55 1', 'C33H40O22', 788.34, 'D', 'ph51_1139_3', 2896, '', '', '1', 1, NULL, NULL),
(11100, 'Kaempferol 3-O-α-L-(2-O-β-D-glucopyranosyl)rhamnopyranoside-7-O-β-D-(6-O-acetyl)glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:306002][C:306001](=O)O[CH2:306][C@H:305]6O[C@@H:301](O[c:7]5[cH:6][c:5](O)[c:10]4[c:4](=O)[c:3](O[C@@H:201]1O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]1O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[c:2]([c:101]3[cH:106][cH:105][c:104](O)[cH:103][cH:102]3)o[c:9]4[cH:8]5)[C@H:302](O)[C@@H:303](O)[C@@H:304]6O', 'CC(=O)OC[C@H]6O[C@@H](Oc5cc(O)c4c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c3ccc(O)cc3)oc4c5)[C@H](O)[C@@H](O)[C@@H]6O', '[CH3:21][C:171](=O)O[CH2:61][C@H:77]6O[C@@H:107](O[c:163]5[cH:100][c:161](O)[c:106]4[c:178](=O)[c:135](O[C@@H:101]1O[C@@H:71]([CH3:18])[C@H:72](O)[C@@H:70](O)[C@H:82]1O[C@@H:100]2O[C@H:74]([CH2:64]O)[C@@H:70](O)[C@H:77](O)[C@H:73]2O)[c:158]([c:121]3[cH:131][cH:116][c:161](O)[cH:116][cH:131]3)o[c:157]4[cH:95]5)[C@H:70](O)[C@@H:76](O)[C@@H:74]6O', '56 61 C:306002 16.11 -5.41 C:206 14.88 -15.84 O 14.88 -3.24 O 14.88 -13.03 O 20.94 -17.93 O 20.94 -6.74 O 12.50 -13.03 O 17.33 -17.22 O 24.58 -15.84 O 10.03 -3.24 O 7.63 -7.45 O 22.16 -11.63 O 7.63 -4.62 O 24.58 -13.03 O 19.72 -15.84 C:105 18.53 -6.75 C:103 19.72 -8.85 C:106 17.33 -7.45 C:102 18.53 -9.54 C:6 11.24 -10.94 C:8 12.50 -8.85 C:406 22.16 -17.22 C:306 12.50 -4.62 O 13.67 -5.34 O 10.03 -8.85 O 17.33 -11.63 O 16.11 -13.73 O 20.94 -15.15 O 11.24 -6.75 O 19.72 -13.03 O 14.88 -8.85 C:306001 14.88 -4.62 C:104 19.72 -7.45 C:7 11.24 -9.54 C:5 12.50 -11.63 C:101 17.33 -8.85 C:3 16.11 -10.94 C:2 16.11 -9.54 C:4 14.88 -11.63 C:9 13.67 -9.54 C:10 13.67 -10.94 C:205 16.11 -15.15 C:405 22.16 -15.84 C:305 11.24 -5.34 C:301 10.03 -7.45 C:401 20.94 -13.73 C:201 17.33 -13.03 C:204 17.33 -15.84 C:404 23.37 -15.15 C:304 10.03 -4.62 C:302 8.84 -6.74 C:402 22.16 -13.03 C:303 8.84 -5.34 C:403 23.37 -13.73 C:203 18.53 -15.15 C:202 18.53 -13.73 1 32 1 42 2 -2 3 32 2 4 39 2 5 22 1 6 33 1 7 35 1 48 8 -1 49 9 -2 50 10 -2 51 11 -2 52 12 -2 53 13 -1 54 14 -1 55 15 -2 16 18 2 16 33 1 17 19 1 17 33 2 18 36 1 19 36 2 20 34 2 20 35 1 21 34 1 21 40 2 43 22 -1 23 24 1 44 23 -1 24 32 1 25 34 1 45 25 -1 26 37 1 47 26 -1 27 42 1 27 47 1 28 43 1 28 46 1 29 44 1 29 45 1 46 30 -1 56 30 -2 31 38 1 31 40 1 35 41 2 36 38 1 37 38 2 37 39 1 39 41 1 40 41 1 42 48 1 43 49 1 44 50 1 45 51 1 46 52 1 47 56 1 48 55 1 49 54 1 50 53 1 51 53 1 52 54 1 55 56 1', '56 61 C 16.11 -5.41 C 14.88 -15.84 O 14.88 -3.24 O 14.88 -13.03 O 20.94 -17.93 O 20.94 -6.74 O 12.50 -13.03 O 17.33 -17.22 O 24.58 -15.84 O 10.03 -3.24 O 7.63 -7.45 O 22.16 -11.63 O 7.63 -4.62 O 24.58 -13.03 O 19.72 -15.84 C 18.53 -6.75 C 19.72 -8.85 C 17.33 -7.45 C 18.53 -9.54 C 11.24 -10.94 C 12.50 -8.85 C 22.16 -17.22 C 12.50 -4.62 O 13.67 -5.34 O 10.03 -8.85 O 17.33 -11.63 O 16.11 -13.73 O 20.94 -15.15 O 11.24 -6.75 O 19.72 -13.03 O 14.88 -8.85 C 14.88 -4.62 C 19.72 -7.45 C 11.24 -9.54 C 12.50 -11.63 C 17.33 -8.85 C 16.11 -10.94 C 16.11 -9.54 C 14.88 -11.63 C 13.67 -9.54 C 13.67 -10.94 C 16.11 -15.15 C 22.16 -15.84 C 11.24 -5.34 C 10.03 -7.45 C 20.94 -13.73 C 17.33 -13.03 C 17.33 -15.84 C 23.37 -15.15 C 10.03 -4.62 C 8.84 -6.74 C 22.16 -13.03 C 8.84 -5.34 C 23.37 -13.73 C 18.53 -15.15 C 18.53 -13.73 1 32 1 42 2 -2 3 32 2 4 39 2 5 22 1 6 33 1 7 35 1 48 8 -1 49 9 -2 50 10 -2 51 11 -2 52 12 -2 53 13 -1 54 14 -1 55 15 -2 16 18 2 16 33 1 17 19 1 17 33 2 18 36 1 19 36 2 20 34 2 20 35 1 21 34 1 21 40 2 43 22 -1 23 24 1 44 23 -1 24 32 1 25 34 1 45 25 -1 26 37 1 47 26 -1 27 42 1 27 47 1 28 43 1 28 46 1 29 44 1 29 45 1 46 30 -1 56 30 -2 31 38 1 31 40 1 35 41 2 36 38 1 37 38 2 37 39 1 39 41 1 40 41 1 42 48 1 43 49 1 44 50 1 45 51 1 46 52 1 47 56 1 48 55 1 49 54 1 50 53 1 51 53 1 52 54 1 55 56 1', '56 61 C:21 16.11 -5.41 C:18 14.88 -15.84 O 14.88 -3.24 O 14.88 -13.03 O 20.94 -17.93 O 20.94 -6.74 O 12.50 -13.03 O 17.33 -17.22 O 24.58 -15.84 O 10.03 -3.24 O 7.63 -7.45 O 22.16 -11.63 O 7.63 -4.62 O 24.58 -13.03 O 19.72 -15.84 C:116 18.53 -6.75 C:116 19.72 -8.85 C:131 17.33 -7.45 C:131 18.53 -9.54 C:100 11.24 -10.94 C:95 12.50 -8.85 C:64 22.16 -17.22 C:61 12.50 -4.62 O 13.67 -5.34 O 10.03 -8.85 O 17.33 -11.63 O 16.11 -13.73 O 20.94 -15.15 O 11.24 -6.75 O 19.72 -13.03 O 14.88 -8.85 C:171 14.88 -4.62 C:161 19.72 -7.45 C:163 11.24 -9.54 C:161 12.50 -11.63 C:121 17.33 -8.85 C:135 16.11 -10.94 C:158 16.11 -9.54 C:178 14.88 -11.63 C:157 13.67 -9.54 C:106 13.67 -10.94 C:71 16.11 -15.15 C:74 22.16 -15.84 C:77 11.24 -5.34 C:107 10.03 -7.45 C:100 20.94 -13.73 C:101 17.33 -13.03 C:72 17.33 -15.84 C:70 23.37 -15.15 C:74 10.03 -4.62 C:70 8.84 -6.74 C:73 22.16 -13.03 C:76 8.84 -5.34 C:77 23.37 -13.73 C:70 18.53 -15.15 C:82 18.53 -13.73 1 32 1 42 2 -2 3 32 2 4 39 2 5 22 1 6 33 1 7 35 1 48 8 -1 49 9 -2 50 10 -2 51 11 -2 52 12 -2 53 13 -1 54 14 -1 55 15 -2 16 18 2 16 33 1 17 19 1 17 33 2 18 36 1 19 36 2 20 34 2 20 35 1 21 34 1 21 40 2 43 22 -1 23 24 1 44 23 -1 24 32 1 25 34 1 45 25 -1 26 37 1 47 26 -1 27 42 1 27 47 1 28 43 1 28 46 1 29 44 1 29 45 1 46 30 -1 56 30 -2 31 38 1 31 40 1 35 41 2 36 38 1 37 38 2 37 39 1 39 41 1 40 41 1 42 48 1 43 49 1 44 50 1 45 51 1 46 52 1 47 56 1 48 55 1 49 54 1 50 53 1 51 53 1 52 54 1 55 56 1', 'C35H42O21', 798.362, 'D', 'ph51_1139_5', 2896, '', '', '1', 1, NULL, NULL),
(11101, 'Dihydrokaempferol 7-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[C:4]4[c:10]2[c:5](O)[cH:6][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:8][c:9]2O[C@H:2]([c:101]3[cH:102][cH:103][c:104](O)[cH:105][cH:106]3)[C@H:3]4O', 'O=C4c2c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2O[C@H](c3ccc(O)cc3)[C@H]4O', 'O=[C:199]4[c:102]2[c:163](O)[cH:97][c:166](O[C@@H:100]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:73]1O)[cH:96][c:159]2O[C@H:83]([c:128]3[cH:130][cH:115][c:159](O)[cH:115][cH:130]3)[C@H:72]4O', '32 35 O 16.76 -15.47 O 15.55 -7.77 O 22.82 -9.17 O 14.35 -15.47 O 19.18 -14.07 O 9.48 -7.07 O 11.91 -5.67 O 9.48 -9.87 C:103 21.61 -11.27 C:105 20.40 -9.17 C:102 20.40 -11.97 C:106 19.18 -9.87 C:6 13.12 -13.37 C:8 14.35 -11.27 C:206 14.35 -7.07 O 11.91 -11.27 O 16.76 -11.27 O 13.12 -9.17 C:4 16.76 -14.07 C:104 21.61 -9.87 C:5 14.35 -14.07 C:7 13.12 -11.97 C:101 19.18 -11.27 C:9 15.55 -11.97 C:10 15.55 -13.37 C:3 17.97 -13.37 C:203 10.70 -7.77 C:204 11.91 -7.07 C:202 10.70 -9.17 C:205 13.12 -7.77 C:201 11.91 -9.87 C:2 17.97 -11.97 1 19 2 2 15 1 3 20 1 4 21 1 26 5 -1 27 6 -1 28 7 -2 29 8 -2 9 11 1 9 20 2 10 12 2 10 20 1 11 23 2 12 23 1 13 21 1 13 22 2 14 22 1 14 24 2 30 15 -1 16 22 1 31 16 -1 17 24 1 17 32 1 18 30 1 18 31 1 19 25 1 19 26 1 21 25 2 32 23 -2 24 25 1 26 32 1 27 28 1 27 29 1 28 30 1 29 31 1', '32 35 O 16.76 -15.47 O 15.55 -7.77 O 22.82 -9.17 O 14.35 -15.47 O 19.18 -14.07 O 9.48 -7.07 O 11.91 -5.67 O 9.48 -9.87 C 21.61 -11.27 C 20.40 -9.17 C 20.40 -11.97 C 19.18 -9.87 C 13.12 -13.37 C 14.35 -11.27 C 14.35 -7.07 O 11.91 -11.27 O 16.76 -11.27 O 13.12 -9.17 C 16.76 -14.07 C 21.61 -9.87 C 14.35 -14.07 C 13.12 -11.97 C 19.18 -11.27 C 15.55 -11.97 C 15.55 -13.37 C 17.97 -13.37 C 10.70 -7.77 C 11.91 -7.07 C 10.70 -9.17 C 13.12 -7.77 C 11.91 -9.87 C 17.97 -11.97 1 19 2 2 15 1 3 20 1 4 21 1 26 5 -1 27 6 -1 28 7 -2 29 8 -2 9 11 1 9 20 2 10 12 2 10 20 1 11 23 2 12 23 1 13 21 1 13 22 2 14 22 1 14 24 2 30 15 -1 16 22 1 31 16 -1 17 24 1 17 32 1 18 30 1 18 31 1 19 25 1 19 26 1 21 25 2 32 23 -2 24 25 1 26 32 1 27 28 1 27 29 1 28 30 1 29 31 1', '32 35 O 16.76 -15.47 O 15.55 -7.77 O 22.82 -9.17 O 14.35 -15.47 O 19.18 -14.07 O 9.48 -7.07 O 11.91 -5.67 O 9.48 -9.87 C:115 21.61 -11.27 C:115 20.40 -9.17 C:130 20.40 -11.97 C:130 19.18 -9.87 C:97 13.12 -13.37 C:96 14.35 -11.27 C:61 14.35 -7.07 O 11.91 -11.27 O 16.76 -11.27 O 13.12 -9.17 C:199 16.76 -14.07 C:159 21.61 -9.87 C:163 14.35 -14.07 C:166 13.12 -11.97 C:128 19.18 -11.27 C:159 15.55 -11.97 C:102 15.55 -13.37 C:72 17.97 -13.37 C:77 10.70 -7.77 C:70 11.91 -7.07 C:73 10.70 -9.17 C:77 13.12 -7.77 C:100 11.91 -9.87 C:83 17.97 -11.97 1 19 2 2 15 1 3 20 1 4 21 1 26 5 -1 27 6 -1 28 7 -2 29 8 -2 9 11 1 9 20 2 10 12 2 10 20 1 11 23 2 12 23 1 13 21 1 13 22 2 14 22 1 14 24 2 30 15 -1 16 22 1 31 16 -1 17 24 1 17 32 1 18 30 1 18 31 1 19 25 1 19 26 1 21 25 2 32 23 -2 24 25 1 26 32 1 27 28 1 27 29 1 28 30 1 29 31 1', 'C21H22O11', 450.218, 'D', 'ph51_1139_6', 2896, '', '', '1', 1, NULL, NULL),
(11102, 'Isorhamnetin 3,4''-di-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:103001]O[c:103]4[cH:102][c:101]([c:2]2o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4](=O)[c:3]2O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O)[cH:106][cH:105][c:104]4O[C@@H:301]5O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]5O', 'COc4cc(c2oc1cc(O)cc(O)c1c(=O)c2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O', '[CH3:61]O[c:149]4[cH:114][c:124]([c:156]2o[c:157]1[cH:94][c:165](O)[cH:99][c:162](O)[c:105]1[c:178](=O)[c:134]2O[C@@H:56]3O[C@H:70]([CH2:78]O)[C@@H:77](O)[C@H:75](O)[C@H:101]3O)[cH:122][cH:115][c:149]4O[C@@H:61]5O[C@H:70]([CH2:77]O)[C@@H:77](O)[C@H:73](O)[C@H:100]5O', '45 49 C:103001 19.14 -10.30 O 13.10 -12.38 O 20.42 -10.96 O 11.88 -14.48 O 8.25 -8.17 O 10.69 -12.38 O 24.03 -8.85 O 15.54 -16.57 O 24.03 -6.02 O 17.95 -15.18 O 21.64 -4.65 O 17.95 -12.38 C:106 15.54 -6.77 C:105 16.74 -6.07 C:6 9.46 -10.28 C:102 16.74 -8.87 C:8 10.69 -8.18 C:306 21.64 -10.26 C:206 13.10 -15.18 O 19.14 -8.89 O 19.14 -6.06 O 15.54 -10.98 O 20.42 -8.15 O 14.31 -13.08 O 13.10 -8.18 C:7 9.46 -8.87 C:101 15.54 -8.18 C:5 10.69 -10.98 C:104 17.95 -6.77 C:103 17.95 -8.18 C:3 14.31 -10.28 C:2 14.31 -8.87 C:4 13.10 -10.98 C:9 11.88 -8.87 C:10 11.88 -10.28 C:305 21.64 -8.85 C:205 14.31 -14.48 C:304 22.82 -8.14 C:204 15.54 -15.18 C:303 22.82 -6.74 C:203 16.74 -14.48 C:302 21.64 -6.05 C:202 16.74 -13.08 C:301 20.42 -6.75 C:201 15.54 -12.38 1 20 1 2 33 2 3 18 1 4 19 1 5 26 1 6 28 1 38 7 -2 39 8 -2 40 9 -1 41 10 -1 42 11 -2 43 12 -2 13 14 2 13 27 1 14 29 1 15 26 2 15 28 1 16 27 2 16 30 1 17 26 1 17 34 2 36 18 -1 37 19 -1 20 30 1 21 29 1 44 21 -1 22 31 1 45 22 -1 23 36 1 23 44 1 24 37 1 24 45 1 25 32 1 25 34 1 27 32 1 28 35 2 29 30 2 31 32 2 31 33 1 33 35 1 34 35 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1 42 44 1 43 45 1', '45 49 C 19.14 -10.30 O 13.10 -12.38 O 20.42 -10.96 O 11.88 -14.48 O 8.25 -8.17 O 10.69 -12.38 O 24.03 -8.85 O 15.54 -16.57 O 24.03 -6.02 O 17.95 -15.18 O 21.64 -4.65 O 17.95 -12.38 C 15.54 -6.77 C 16.74 -6.07 C 9.46 -10.28 C 16.74 -8.87 C 10.69 -8.18 C 21.64 -10.26 C 13.10 -15.18 O 19.14 -8.89 O 19.14 -6.06 O 15.54 -10.98 O 20.42 -8.15 O 14.31 -13.08 O 13.10 -8.18 C 9.46 -8.87 C 15.54 -8.18 C 10.69 -10.98 C 17.95 -6.77 C 17.95 -8.18 C 14.31 -10.28 C 14.31 -8.87 C 13.10 -10.98 C 11.88 -8.87 C 11.88 -10.28 C 21.64 -8.85 C 14.31 -14.48 C 22.82 -8.14 C 15.54 -15.18 C 22.82 -6.74 C 16.74 -14.48 C 21.64 -6.05 C 16.74 -13.08 C 20.42 -6.75 C 15.54 -12.38 1 20 1 2 33 2 3 18 1 4 19 1 5 26 1 6 28 1 38 7 -2 39 8 -2 40 9 -1 41 10 -1 42 11 -2 43 12 -2 13 14 2 13 27 1 14 29 1 15 26 2 15 28 1 16 27 2 16 30 1 17 26 1 17 34 2 36 18 -1 37 19 -1 20 30 1 21 29 1 44 21 -1 22 31 1 45 22 -1 23 36 1 23 44 1 24 37 1 24 45 1 25 32 1 25 34 1 27 32 1 28 35 2 29 30 2 31 32 2 31 33 1 33 35 1 34 35 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1 42 44 1 43 45 1', '45 49 C:61 19.14 -10.30 O 13.10 -12.38 O 20.42 -10.96 O 11.88 -14.48 O 8.25 -8.17 O 10.69 -12.38 O 24.03 -8.85 O 15.54 -16.57 O 24.03 -6.02 O 17.95 -15.18 O 21.64 -4.65 O 17.95 -12.38 C:122 15.54 -6.77 C:115 16.74 -6.07 C:99 9.46 -10.28 C:114 16.74 -8.87 C:94 10.69 -8.18 C:77 21.64 -10.26 C:78 13.10 -15.18 O 19.14 -8.89 O 19.14 -6.06 O 15.54 -10.98 O 20.42 -8.15 O 14.31 -13.08 O 13.10 -8.18 C:165 9.46 -8.87 C:124 15.54 -8.18 C:162 10.69 -10.98 C:149 17.95 -6.77 C:149 17.95 -8.18 C:134 14.31 -10.28 C:156 14.31 -8.87 C:178 13.10 -10.98 C:157 11.88 -8.87 C:105 11.88 -10.28 C:70 21.64 -8.85 C:70 14.31 -14.48 C:77 22.82 -8.14 C:77 15.54 -15.18 C:73 22.82 -6.74 C:75 16.74 -14.48 C:100 21.64 -6.05 C:101 16.74 -13.08 C:61 20.42 -6.75 C:56 15.54 -12.38 1 20 1 2 33 2 3 18 1 4 19 1 5 26 1 6 28 1 38 7 -2 39 8 -2 40 9 -1 41 10 -1 42 11 -2 43 12 -2 13 14 2 13 27 1 14 29 1 15 26 2 15 28 1 16 27 2 16 30 1 17 26 1 17 34 2 36 18 -1 37 19 -1 20 30 1 21 29 1 44 21 -1 22 31 1 45 22 -1 23 36 1 23 44 1 24 37 1 24 45 1 25 32 1 25 34 1 27 32 1 28 35 2 29 30 2 31 32 2 31 33 1 33 35 1 34 35 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1 42 44 1 43 45 1', 'C28H32O17', 640.289, 'D', 'ph51_1139_7', 2896, '', '', '1', 1, NULL, NULL),
(11103, 'Polycaudoside', '1,7-Dihydroxyxanthone-7-O-α-L-rhamnopyranosyl-(1-2)-β-D-glucopyranoside', 'Aromatics', 'Xanthones', '', '[CH3:206][C@@H:205]5O[C@@H:201](O[C@@H:102]1[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O[C@H:101]1O[c:7]4[cH:6][cH:5][c:10001]3o[c:4001]2[cH:4][cH:3][cH:2][c:1](O)[c:9001]2[c:9](=O)[c:8001]3[cH:8]4)[C@H:202](O)[C@H:203](O)[C@H:204]5O', 'C[C@@H]5O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc4ccc3oc2cccc(O)c2c(=O)c3c4)[C@H](O)[C@H](O)[C@H]5O', '[CH3:18][C@@H:68]5O[C@@H:101](O[C@@H:77]1[C@@H:77](O)[C@H:70](O)[C@@H:77]([CH2:60]O)O[C@H:99]1O[c:153]4[cH:126][cH:120][c:151]3o[c:156]2[cH:107][cH:137][cH:110][c:161](O)[c:108]2[c:181](=O)[c:120]3[cH:110]4)[C@H:70](O)[C@H:71](O)[C@H:72]5O', '38 42 C:206 10.69 -6.36 O 20.37 -10.62 O 19.20 -8.53 O 22.81 -10.63 O 8.28 -7.74 O 15.53 -6.41 O 8.28 -10.57 O 10.69 -11.95 O 13.12 -7.79 C:3 24.01 -14.11 C:2 24.01 -12.70 C:6 16.74 -14.11 C:4 22.81 -14.80 C:5 17.93 -14.80 C:8 17.93 -12.00 C:106 17.99 -7.82 O 15.53 -12.00 O 11.90 -8.47 O 16.74 -9.94 O 13.12 -10.61 O 20.37 -14.80 C:7 16.74 -12.70 C:1 22.81 -12.00 C:9 20.37 -12.00 C:10001 19.15 -14.11 C:4001 21.60 -14.11 C:8001 19.15 -12.70 C:9001 21.60 -12.70 C:205 10.71 -7.76 C:105 16.74 -8.51 C:204 9.51 -8.45 C:104 15.53 -7.81 C:203 9.51 -9.87 C:202 10.69 -10.58 C:103 14.34 -8.50 C:101 15.53 -10.63 C:201 11.90 -9.89 C:102 14.34 -9.92 29 1 -2 2 24 2 3 16 1 4 23 1 31 5 -1 32 6 -2 33 7 -2 34 8 -2 35 9 -1 10 11 1 10 13 2 11 23 2 12 14 1 12 22 2 13 26 1 14 25 2 15 22 1 15 27 2 30 16 -1 17 22 1 36 17 -1 18 29 1 18 37 1 19 30 1 19 36 1 37 20 -1 38 20 -2 21 25 1 21 26 1 23 28 1 24 27 1 24 28 1 25 27 1 26 28 2 29 31 1 30 32 1 31 33 1 32 35 1 33 34 1 34 37 1 35 38 1 36 38 1', '38 42 C 10.69 -6.36 O 20.37 -10.62 O 19.20 -8.53 O 22.81 -10.63 O 8.28 -7.74 O 15.53 -6.41 O 8.28 -10.57 O 10.69 -11.95 O 13.12 -7.79 C 24.01 -14.11 C 24.01 -12.70 C 16.74 -14.11 C 22.81 -14.80 C 17.93 -14.80 C 17.93 -12.00 C 17.99 -7.82 O 15.53 -12.00 O 11.90 -8.47 O 16.74 -9.94 O 13.12 -10.61 O 20.37 -14.80 C 16.74 -12.70 C 22.81 -12.00 C 20.37 -12.00 C 19.15 -14.11 C 21.60 -14.11 C 19.15 -12.70 C 21.60 -12.70 C 10.71 -7.76 C 16.74 -8.51 C 9.51 -8.45 C 15.53 -7.81 C 9.51 -9.87 C 10.69 -10.58 C 14.34 -8.50 C 15.53 -10.63 C 11.90 -9.89 C 14.34 -9.92 29 1 -2 2 24 2 3 16 1 4 23 1 31 5 -1 32 6 -2 33 7 -2 34 8 -2 35 9 -1 10 11 1 10 13 2 11 23 2 12 14 1 12 22 2 13 26 1 14 25 2 15 22 1 15 27 2 30 16 -1 17 22 1 36 17 -1 18 29 1 18 37 1 19 30 1 19 36 1 37 20 -1 38 20 -2 21 25 1 21 26 1 23 28 1 24 27 1 24 28 1 25 27 1 26 28 2 29 31 1 30 32 1 31 33 1 32 35 1 33 34 1 34 37 1 35 38 1 36 38 1', '38 42 C:18 10.69 -6.36 O 20.37 -10.62 O 19.20 -8.53 O 22.81 -10.63 O 8.28 -7.74 O 15.53 -6.41 O 8.28 -10.57 O 10.69 -11.95 O 13.12 -7.79 C:137 24.01 -14.11 C:110 24.01 -12.70 C:126 16.74 -14.11 C:107 22.81 -14.80 C:120 17.93 -14.80 C:110 17.93 -12.00 C:60 17.99 -7.82 O 15.53 -12.00 O 11.90 -8.47 O 16.74 -9.94 O 13.12 -10.61 O 20.37 -14.80 C:153 16.74 -12.70 C:161 22.81 -12.00 C:181 20.37 -12.00 C:151 19.15 -14.11 C:156 21.60 -14.11 C:120 19.15 -12.70 C:108 21.60 -12.70 C:68 10.71 -7.76 C:77 16.74 -8.51 C:72 9.51 -8.45 C:70 15.53 -7.81 C:71 9.51 -9.87 C:70 10.69 -10.58 C:77 14.34 -8.50 C:99 15.53 -10.63 C:101 11.90 -9.89 C:77 14.34 -9.92 29 1 -2 2 24 2 3 16 1 4 23 1 31 5 -1 32 6 -2 33 7 -2 34 8 -2 35 9 -1 10 11 1 10 13 2 11 23 2 12 14 1 12 22 2 13 26 1 14 25 2 15 22 1 15 27 2 30 16 -1 17 22 1 36 17 -1 18 29 1 18 37 1 19 30 1 19 36 1 37 20 -1 38 20 -2 21 25 1 21 26 1 23 28 1 24 27 1 24 28 1 25 27 1 26 28 2 29 31 1 30 32 1 31 33 1 32 35 1 33 34 1 34 37 1 35 38 1 36 38 1', 'C25H28O13', 536.26, 'D', 'ph51_953_1', 2897, '', '', '1', 1, NULL, NULL),
(11104, 'Benzoylmangiferin', '', 'Aromatics', 'Xanthones', '', 'O=[C:201](O[C@@H:102]1[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O[C@H:101]1[c:2]4[c:3](O)[cH:4][c:4001]3o[c:10001]2[cH:5][c:6](O)[c:7](O)[cH:8][c:8001]2[c:9](=O)[c:9001]3[c:1]4O)[c:202]5[cH:203][cH:204][cH:205][cH:206][cH:207]5', 'O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c4c(O)cc3oc2cc(O)c(O)cc2c(=O)c3c4O)c5ccccc5', 'O=[C:165](O[C@@H:73]1[C@@H:76](O)[C@H:71](O)[C@@H:82]([CH2:62]O)O[C@H:71]1[c:106]4[c:164](O)[cH:93][c:157]3o[c:151]2[cH:103][c:154](O)[c:144](O)[cH:108][c:112]2[c:179](=O)[c:101]3[c:162]4O)[c:130]5[cH:129][cH:128][cH:133][cH:128][cH:129]5', '38 42 O 19.11 -8.16 O 14.26 -10.92 O 22.77 -14.39 O 9.44 -15.17 O 9.44 -12.33 O 19.11 -15.17 O 16.70 -10.92 O 22.77 -10.22 O 20.34 -8.85 C:205 14.26 -6.76 C:204 14.26 -8.16 C:206 15.49 -6.05 C:203 15.49 -8.85 C:207 16.70 -6.76 C:5 11.83 -15.14 C:4 16.70 -15.14 C:8 11.83 -12.33 C:106 22.77 -13.03 O 17.90 -10.24 O 20.34 -13.03 O 14.26 -15.14 C:201 17.90 -8.85 C:6 10.64 -14.45 C:7 10.64 -13.03 C:3 17.90 -14.45 C:202 16.70 -8.16 C:1 16.70 -12.33 C:2 17.90 -13.03 C:9 14.26 -12.33 C:10001 13.05 -14.45 C:4001 15.49 -14.45 C:8001 13.05 -13.03 C:9001 15.49 -13.03 C:105 21.54 -12.33 C:104 21.54 -10.92 C:103 20.34 -10.22 C:101 19.11 -12.33 C:102 19.11 -10.92 1 22 2 2 29 2 3 18 1 4 23 1 5 24 1 6 25 1 7 27 1 35 8 -2 36 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 26 1 14 26 2 15 23 1 15 30 2 16 25 2 16 31 1 17 24 1 17 32 2 34 18 -1 19 22 1 38 19 -2 20 34 1 20 37 1 21 30 1 21 31 1 22 26 1 23 24 2 25 28 1 27 28 2 27 33 1 37 28 -1 29 32 1 29 33 1 30 32 1 31 33 2 34 35 1 35 36 1 36 38 1 37 38 1', '38 42 O 19.11 -8.16 O 14.26 -10.92 O 22.77 -14.39 O 9.44 -15.17 O 9.44 -12.33 O 19.11 -15.17 O 16.70 -10.92 O 22.77 -10.22 O 20.34 -8.85 C 14.26 -6.76 C 14.26 -8.16 C 15.49 -6.05 C 15.49 -8.85 C 16.70 -6.76 C 11.83 -15.14 C 16.70 -15.14 C 11.83 -12.33 C 22.77 -13.03 O 17.90 -10.24 O 20.34 -13.03 O 14.26 -15.14 C 17.90 -8.85 C 10.64 -14.45 C 10.64 -13.03 C 17.90 -14.45 C 16.70 -8.16 C 16.70 -12.33 C 17.90 -13.03 C 14.26 -12.33 C 13.05 -14.45 C 15.49 -14.45 C 13.05 -13.03 C 15.49 -13.03 C 21.54 -12.33 C 21.54 -10.92 C 20.34 -10.22 C 19.11 -12.33 C 19.11 -10.92 1 22 2 2 29 2 3 18 1 4 23 1 5 24 1 6 25 1 7 27 1 35 8 -2 36 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 26 1 14 26 2 15 23 1 15 30 2 16 25 2 16 31 1 17 24 1 17 32 2 34 18 -1 19 22 1 38 19 -2 20 34 1 20 37 1 21 30 1 21 31 1 22 26 1 23 24 2 25 28 1 27 28 2 27 33 1 37 28 -1 29 32 1 29 33 1 30 32 1 31 33 2 34 35 1 35 36 1 36 38 1 37 38 1', '38 42 O 19.11 -8.16 O 14.26 -10.92 O 22.77 -14.39 O 9.44 -15.17 O 9.44 -12.33 O 19.11 -15.17 O 16.70 -10.92 O 22.77 -10.22 O 20.34 -8.85 C:133 14.26 -6.76 C:128 14.26 -8.16 C:128 15.49 -6.05 C:129 15.49 -8.85 C:129 16.70 -6.76 C:103 11.83 -15.14 C:93 16.70 -15.14 C:108 11.83 -12.33 C:62 22.77 -13.03 O 17.90 -10.24 O 20.34 -13.03 O 14.26 -15.14 C:165 17.90 -8.85 C:154 10.64 -14.45 C:144 10.64 -13.03 C:164 17.90 -14.45 C:130 16.70 -8.16 C:162 16.70 -12.33 C:106 17.90 -13.03 C:179 14.26 -12.33 C:151 13.05 -14.45 C:157 15.49 -14.45 C:112 13.05 -13.03 C:101 15.49 -13.03 C:82 21.54 -12.33 C:71 21.54 -10.92 C:76 20.34 -10.22 C:71 19.11 -12.33 C:73 19.11 -10.92 1 22 2 2 29 2 3 18 1 4 23 1 5 24 1 6 25 1 7 27 1 35 8 -2 36 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 26 1 14 26 2 15 23 1 15 30 2 16 25 2 16 31 1 17 24 1 17 32 2 34 18 -1 19 22 1 38 19 -2 20 34 1 20 37 1 21 30 1 21 31 1 22 26 1 23 24 2 25 28 1 27 28 2 27 33 1 37 28 -1 29 32 1 29 33 1 30 32 1 31 33 2 34 35 1 35 36 1 36 38 1 37 38 1', 'C26H22O12', 526.271, 'D+W', 'ph51_953_2', 2897, '', '', '1', 1, NULL, NULL),
(11105, '', '1-Methoxy-7-hydroxyxanthone', 'Aromatics', 'Xanthones', '', '[CH3:1001]O[c:1]2[cH:2][cH:3][cH:4][c:4001]3o[c:10001]1[cH:5][cH:6][c:7](O)[cH:8][c:8001]1[c:9](=O)[c:9001]23', 'COc2cccc3oc1ccc(O)cc1c(=O)c23', '[CH3:56]O[c:160]2[cH:110][cH:135][cH:106][c:157]3o[c:148]1[cH:119][cH:124][c:154](O)[cH:109][c:123]1[c:175](=O)[c:111]23', '18 20 C:1001 20.34 -8.13 O 16.70 -8.83 O 11.89 -10.23 C:3 20.34 -12.35 C:2 20.34 -10.93 C:6 13.08 -12.35 C:4 19.14 -13.04 C:5 14.27 -13.04 C:8 14.27 -10.23 O 19.14 -8.83 O 16.70 -13.04 C:7 13.08 -10.93 C:1 19.14 -10.23 C:9 16.70 -10.23 C:10001 15.49 -12.35 C:4001 17.93 -12.35 C:8001 15.49 -10.93 C:9001 17.93 -10.93 1 10 1 2 14 2 3 12 1 4 5 1 4 7 2 5 13 2 6 8 1 6 12 2 7 16 1 8 15 2 9 12 1 9 17 2 10 13 1 11 15 1 11 16 1 13 18 1 14 17 1 14 18 1 15 17 1 16 18 2', '18 20 C 20.34 -8.13 O 16.70 -8.83 O 11.89 -10.23 C 20.34 -12.35 C 20.34 -10.93 C 13.08 -12.35 C 19.14 -13.04 C 14.27 -13.04 C 14.27 -10.23 O 19.14 -8.83 O 16.70 -13.04 C 13.08 -10.93 C 19.14 -10.23 C 16.70 -10.23 C 15.49 -12.35 C 17.93 -12.35 C 15.49 -10.93 C 17.93 -10.93 1 10 1 2 14 2 3 12 1 4 5 1 4 7 2 5 13 2 6 8 1 6 12 2 7 16 1 8 15 2 9 12 1 9 17 2 10 13 1 11 15 1 11 16 1 13 18 1 14 17 1 14 18 1 15 17 1 16 18 2', '18 20 C:56 20.34 -8.13 O 16.70 -8.83 O 11.89 -10.23 C:135 20.34 -12.35 C:110 20.34 -10.93 C:124 13.08 -12.35 C:106 19.14 -13.04 C:119 14.27 -13.04 C:109 14.27 -10.23 O 19.14 -8.83 O 16.70 -13.04 C:154 13.08 -10.93 C:160 19.14 -10.23 C:175 16.70 -10.23 C:148 15.49 -12.35 C:157 17.93 -12.35 C:123 15.49 -10.93 C:111 17.93 -10.93 1 10 1 2 14 2 3 12 1 4 5 1 4 7 2 5 13 2 6 8 1 6 12 2 7 16 1 8 15 2 9 12 1 9 17 2 10 13 1 11 15 1 11 16 1 13 18 1 14 17 1 14 18 1 15 17 1 16 18 2', 'C14H10O4', 242.147, 'D', 'ph51_953_3', 2897, '', '', '1', 1, NULL, NULL),
(11106, '', '1,2,8-Trihydroxyxanthone', 'Aromatics', 'Xanthones', '', 'O=[c:9]2[c:8001]1[c:8](O)[cH:7][cH:6][cH:5][c:10001]1o[c:4001]3[cH:4][cH:3][c:2](O)[c:1](O)[c:9001]23', 'O=c2c1c(O)cccc1oc3ccc(O)c(O)c23', 'O=[c:186]2[c:107]1[c:160](O)[cH:110][cH:138][cH:106][c:156]1o[c:147]3[cH:108][cH:125][c:140](O)[c:148](O)[c:107]23', '18 20 O 15.54 -8.50 O 20.38 -9.90 O 13.11 -8.50 O 17.97 -8.50 C:6 11.92 -12.02 C:7 11.92 -10.59 C:3 19.18 -12.02 C:5 13.11 -12.71 C:4 17.97 -12.71 O 15.54 -12.71 C:2 19.18 -10.59 C:8 13.11 -9.90 C:1 17.97 -9.90 C:9 15.54 -9.90 C:10001 14.33 -12.02 C:4001 16.76 -12.02 C:8001 14.33 -10.59 C:9001 16.76 -10.59 1 14 2 2 11 1 3 12 1 4 13 1 5 6 2 5 8 1 6 12 1 7 9 2 7 11 1 8 15 2 9 16 1 10 15 1 10 16 1 11 13 2 12 17 2 13 18 1 14 17 1 14 18 1 15 17 1 16 18 2', '18 20 O 15.54 -8.50 O 20.38 -9.90 O 13.11 -8.50 O 17.97 -8.50 C 11.92 -12.02 C 11.92 -10.59 C 19.18 -12.02 C 13.11 -12.71 C 17.97 -12.71 O 15.54 -12.71 C 19.18 -10.59 C 13.11 -9.90 C 17.97 -9.90 C 15.54 -9.90 C 14.33 -12.02 C 16.76 -12.02 C 14.33 -10.59 C 16.76 -10.59 1 14 2 2 11 1 3 12 1 4 13 1 5 6 2 5 8 1 6 12 1 7 9 2 7 11 1 8 15 2 9 16 1 10 15 1 10 16 1 11 13 2 12 17 2 13 18 1 14 17 1 14 18 1 15 17 1 16 18 2', '18 20 O 15.54 -8.50 O 20.38 -9.90 O 13.11 -8.50 O 17.97 -8.50 C:138 11.92 -12.02 C:110 11.92 -10.59 C:125 19.18 -12.02 C:106 13.11 -12.71 C:108 17.97 -12.71 O 15.54 -12.71 C:140 19.18 -10.59 C:160 13.11 -9.90 C:148 17.97 -9.90 C:186 15.54 -9.90 C:156 14.33 -12.02 C:147 16.76 -12.02 C:107 14.33 -10.59 C:107 16.76 -10.59 1 14 2 2 11 1 3 12 1 4 13 1 5 6 2 5 8 1 6 12 1 7 9 2 7 11 1 8 15 2 9 16 1 10 15 1 10 16 1 11 13 2 12 17 2 13 18 1 14 17 1 14 18 1 15 17 1 16 18 2', 'C13H8O5', 244.136, 'D', 'ph51_953_4', 2897, 'error in chemical shifts', '', '1', 1, NULL, NULL),
(11107, 'Irisone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:301]O[c:102]1[cH:103][cH:104][cH:105][cH:106][c:101]1[c:3]4[cH:2]o[c:9]3[cH:8][c:7]2O[CH2:6001]O[c:6]2[c:5](O)[c:10]3[c:4]4=O', 'COc1ccccc1c4coc3cc2OCOc2c(O)c3c4=O', '[CH3:56]O[c:154]1[cH:111][cH:132][cH:121][cH:130][c:119]1[c:120]4[cH:154]o[c:153]3[cH:89][c:157]2O[CH2:103]O[c:142]2[c:154](O)[c:108]3[c:181]4=O', '23 26 C:301 21.47 -8.12 O 16.61 -12.32 O 14.20 -12.32 C:104 21.47 -12.32 C:105 20.25 -13.02 C:103 21.47 -10.92 C:106 19.04 -12.32 C:2 17.83 -8.82 C:8 14.20 -8.12 C:6001 10.83 -9.52 O 20.25 -8.82 O 11.66 -8.38 O 11.66 -10.65 O 16.61 -8.12 C:102 20.25 -10.22 C:7 12.99 -8.82 C:101 19.04 -10.92 C:5 14.20 -10.92 C:3 17.83 -10.22 C:6 12.99 -10.22 C:4 16.61 -10.92 C:9 15.40 -8.82 C:10 15.40 -10.22 1 11 1 2 21 2 3 18 1 4 5 2 4 6 1 5 7 1 6 15 2 7 17 2 8 14 1 8 19 2 9 16 1 9 22 2 10 12 1 10 13 1 11 15 1 12 16 1 13 20 1 14 22 1 15 17 1 16 20 2 17 19 1 18 20 1 18 23 2 19 21 1 21 23 1 22 23 1', '23 26 C 21.47 -8.12 O 16.61 -12.32 O 14.20 -12.32 C 21.47 -12.32 C 20.25 -13.02 C 21.47 -10.92 C 19.04 -12.32 C 17.83 -8.82 C 14.20 -8.12 C 10.83 -9.52 O 20.25 -8.82 O 11.66 -8.38 O 11.66 -10.65 O 16.61 -8.12 C 20.25 -10.22 C 12.99 -8.82 C 19.04 -10.92 C 14.20 -10.92 C 17.83 -10.22 C 12.99 -10.22 C 16.61 -10.92 C 15.40 -8.82 C 15.40 -10.22 1 11 1 2 21 2 3 18 1 4 5 2 4 6 1 5 7 1 6 15 2 7 17 2 8 14 1 8 19 2 9 16 1 9 22 2 10 12 1 10 13 1 11 15 1 12 16 1 13 20 1 14 22 1 15 17 1 16 20 2 17 19 1 18 20 1 18 23 2 19 21 1 21 23 1 22 23 1', '23 26 C:56 21.47 -8.12 O 16.61 -12.32 O 14.20 -12.32 C:132 21.47 -12.32 C:121 20.25 -13.02 C:111 21.47 -10.92 C:130 19.04 -12.32 C:154 17.83 -8.82 C:89 14.20 -8.12 C:103 10.83 -9.52 O 20.25 -8.82 O 11.66 -8.38 O 11.66 -10.65 O 16.61 -8.12 C:154 20.25 -10.22 C:157 12.99 -8.82 C:119 19.04 -10.92 C:154 14.20 -10.92 C:120 17.83 -10.22 C:142 12.99 -10.22 C:181 16.61 -10.92 C:153 15.40 -8.82 C:108 15.40 -10.22 1 11 1 2 21 2 3 18 1 4 5 2 4 6 1 5 7 1 6 15 2 7 17 2 8 14 1 8 19 2 9 16 1 9 22 2 10 12 1 10 13 1 11 15 1 12 16 1 13 20 1 14 22 1 15 17 1 16 20 2 17 19 1 18 20 1 18 23 2 19 21 1 21 23 1 22 23 1', 'C17H12O6', 312.178, 'C', '4_96', 2898, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11108, 'Wighteone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6004][C:6003]([CH3:6005])=[CH:6002][CH2:6001][c:6]3[c:7](O)[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[c:4](=O)[c:10]2[c:5]3O', 'CC(C)=CCc3c(O)cc2occ(c1ccc(O)cc1)c(=O)c2c3O', '[CH3:26][C:131]([CH3:18])=[CH:122][CH2:21][c:111]3[c:162](O)[cH:93][c:156]2o[cH:154][c:122]([c:122]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[c:180](=O)[c:104]2[c:159]3O', '25 27 C:6004 10.66 -13.73 C:6005 9.45 -11.64 O 16.68 -11.64 O 22.75 -12.34 O 11.87 -7.43 O 14.28 -11.64 C:6002 11.87 -11.64 C:105 20.33 -12.34 C:103 21.55 -10.24 C:106 19.11 -11.64 C:102 20.33 -9.52 C:2 17.90 -8.13 C:8 14.28 -7.43 C:6001 11.87 -10.24 O 16.68 -7.43 C:6003 10.66 -12.34 C:104 21.55 -11.64 C:7 13.08 -8.13 C:101 19.11 -10.24 C:5 14.28 -10.24 C:6 13.08 -9.52 C:3 17.90 -9.52 C:4 16.68 -10.24 C:9 15.49 -8.13 C:10 15.49 -9.52 1 16 1 2 16 1 3 23 2 4 17 1 5 18 1 6 20 1 7 14 1 7 16 2 8 10 1 8 17 2 9 11 2 9 17 1 10 19 2 11 19 1 12 15 1 12 22 2 13 18 1 13 24 2 14 21 1 15 24 1 18 21 2 19 22 1 20 21 1 20 25 2 22 23 1 23 25 1 24 25 1', '25 27 C 10.66 -13.73 C 9.45 -11.64 O 16.68 -11.64 O 22.75 -12.34 O 11.87 -7.43 O 14.28 -11.64 C 11.87 -11.64 C 20.33 -12.34 C 21.55 -10.24 C 19.11 -11.64 C 20.33 -9.52 C 17.90 -8.13 C 14.28 -7.43 C 11.87 -10.24 O 16.68 -7.43 C 10.66 -12.34 C 21.55 -11.64 C 13.08 -8.13 C 19.11 -10.24 C 14.28 -10.24 C 13.08 -9.52 C 17.90 -9.52 C 16.68 -10.24 C 15.49 -8.13 C 15.49 -9.52 1 16 1 2 16 1 3 23 2 4 17 1 5 18 1 6 20 1 7 14 1 7 16 2 8 10 1 8 17 2 9 11 2 9 17 1 10 19 2 11 19 1 12 15 1 12 22 2 13 18 1 13 24 2 14 21 1 15 24 1 18 21 2 19 22 1 20 21 1 20 25 2 22 23 1 23 25 1 24 25 1', '25 27 C:26 10.66 -13.73 C:18 9.45 -11.64 O 16.68 -11.64 O 22.75 -12.34 O 11.87 -7.43 O 14.28 -11.64 C:122 11.87 -11.64 C:115 20.33 -12.34 C:115 21.55 -10.24 C:130 19.11 -11.64 C:130 20.33 -9.52 C:154 17.90 -8.13 C:93 14.28 -7.43 C:21 11.87 -10.24 O 16.68 -7.43 C:131 10.66 -12.34 C:157 21.55 -11.64 C:162 13.08 -8.13 C:122 19.11 -10.24 C:159 14.28 -10.24 C:111 13.08 -9.52 C:122 17.90 -9.52 C:180 16.68 -10.24 C:156 15.49 -8.13 C:104 15.49 -9.52 1 16 1 2 16 1 3 23 2 4 17 1 5 18 1 6 20 1 7 14 1 7 16 2 8 10 1 8 17 2 9 11 2 9 17 1 10 19 2 11 19 1 12 15 1 12 22 2 13 18 1 13 24 2 14 21 1 15 24 1 18 21 2 19 22 1 20 21 1 20 25 2 22 23 1 23 25 1 24 25 1', 'C20H18O5', 338.211, 'D', '4_105', 2899, '', '', '3', 1, NULL, NULL),
(11109, '2''-Hydroxygenistein', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(O)cc1O)coc3cc(O)cc(O)c23', 'O=[c:181]2[c:121]([c:109]1[cH:132][cH:106][c:160](O)[cH:103][c:157]1O)[cH:155]o[c:158]3[cH:94][c:164](O)[cH:99][c:162](O)[c:105]23', '21 23 O 15.50 -12.32 O 21.59 -13.02 O 10.66 -8.12 O 19.15 -8.82 O 13.08 -12.32 C:105 19.15 -13.02 C:106 17.94 -12.32 C:2 16.72 -8.83 C:103 20.37 -10.92 C:6 11.87 -10.22 C:8 13.08 -8.13 O 15.50 -8.13 C:104 20.37 -12.32 C:7 11.87 -8.83 C:102 19.15 -10.22 C:5 13.08 -10.92 C:101 17.94 -10.92 C:3 16.72 -10.22 C:4 15.50 -10.92 C:9 14.29 -8.83 C:10 14.29 -10.22 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 13 2 7 17 2 8 12 1 8 18 2 9 13 1 9 15 2 10 14 2 10 16 1 11 14 1 11 20 2 12 20 1 15 17 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 O 15.50 -12.32 O 21.59 -13.02 O 10.66 -8.12 O 19.15 -8.82 O 13.08 -12.32 C 19.15 -13.02 C 17.94 -12.32 C 16.72 -8.83 C 20.37 -10.92 C 11.87 -10.22 C 13.08 -8.13 O 15.50 -8.13 C 20.37 -12.32 C 11.87 -8.83 C 19.15 -10.22 C 13.08 -10.92 C 17.94 -10.92 C 16.72 -10.22 C 15.50 -10.92 C 14.29 -8.83 C 14.29 -10.22 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 13 2 7 17 2 8 12 1 8 18 2 9 13 1 9 15 2 10 14 2 10 16 1 11 14 1 11 20 2 12 20 1 15 17 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 O 15.50 -12.32 O 21.59 -13.02 O 10.66 -8.12 O 19.15 -8.82 O 13.08 -12.32 C:106 19.15 -13.02 C:132 17.94 -12.32 C:155 16.72 -8.83 C:103 20.37 -10.92 C:99 11.87 -10.22 C:94 13.08 -8.13 O 15.50 -8.13 C:160 20.37 -12.32 C:164 11.87 -8.83 C:157 19.15 -10.22 C:162 13.08 -10.92 C:109 17.94 -10.92 C:121 16.72 -10.22 C:181 15.50 -10.92 C:158 14.29 -8.83 C:105 14.29 -10.22 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 13 2 7 17 2 8 12 1 8 18 2 9 13 1 9 15 2 10 14 2 10 16 1 11 14 1 11 20 2 12 20 1 15 17 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', 'C15H10O6', 286.157, 'D', '4_111', 2899, '', '', '3', 1, NULL, NULL),
(11110, 'Orobol', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(O)c(O)c1)coc3cc(O)cc(O)c23', 'O=[c:178]2[c:121]([c:120]1[cH:118][cH:114][c:143](O)[c:144](O)[cH:115]1)[cH:152]o[c:160]3[cH:92][c:162](O)[cH:98][c:156](O)[c:103]23', '21 23 O 15.49 -12.31 O 10.65 -8.11 O 21.57 -13.01 O 21.57 -10.21 O 13.07 -12.31 C:105 19.12 -13.01 C:106 17.91 -12.31 C:2 16.70 -8.82 C:6 11.86 -10.21 C:102 19.12 -10.21 C:8 13.07 -8.11 O 15.49 -8.11 C:7 11.86 -8.82 C:104 20.35 -12.31 C:103 20.35 -10.91 C:5 13.07 -10.91 C:101 17.91 -10.91 C:3 16.70 -10.21 C:4 15.49 -10.91 C:9 14.28 -8.82 C:10 14.28 -10.21 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 14 2 7 17 2 8 12 1 8 18 2 9 13 2 9 16 1 10 15 2 10 17 1 11 13 1 11 20 2 12 20 1 14 15 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 O 15.49 -12.31 O 10.65 -8.11 O 21.57 -13.01 O 21.57 -10.21 O 13.07 -12.31 C 19.12 -13.01 C 17.91 -12.31 C 16.70 -8.82 C 11.86 -10.21 C 19.12 -10.21 C 13.07 -8.11 O 15.49 -8.11 C 11.86 -8.82 C 20.35 -12.31 C 20.35 -10.91 C 13.07 -10.91 C 17.91 -10.91 C 16.70 -10.21 C 15.49 -10.91 C 14.28 -8.82 C 14.28 -10.21 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 14 2 7 17 2 8 12 1 8 18 2 9 13 2 9 16 1 10 15 2 10 17 1 11 13 1 11 20 2 12 20 1 14 15 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 O 15.49 -12.31 O 10.65 -8.11 O 21.57 -13.01 O 21.57 -10.21 O 13.07 -12.31 C:114 19.12 -13.01 C:118 17.91 -12.31 C:152 16.70 -8.82 C:98 11.86 -10.21 C:115 19.12 -10.21 C:92 13.07 -8.11 O 15.49 -8.11 C:162 11.86 -8.82 C:143 20.35 -12.31 C:144 20.35 -10.91 C:156 13.07 -10.91 C:120 17.91 -10.91 C:121 16.70 -10.21 C:178 15.49 -10.91 C:160 14.28 -8.82 C:103 14.28 -10.21 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 14 2 7 17 2 8 12 1 8 18 2 9 13 2 9 16 1 10 15 2 10 17 1 11 13 1 11 20 2 12 20 1 14 15 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', 'C15H10O6', 286.157, 'D', '4_112', 2900, '', '', '3', 1, NULL, NULL),
(11111, 'Pratensein', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:102][c:103]3O', 'COc3ccc(c2coc1cc(O)cc(O)c1c2=O)cc3O', '[CH3:55]O[c:148]3[cH:111][cH:120][c:123]([c:124]2[cH:153]o[c:158]1[cH:94][c:165](O)[cH:99][c:163](O)[c:106]1[c:180]2=O)[cH:117][c:146]3O', '22 24 C:104001 21.55 -13.73 O 15.49 -11.64 O 10.65 -7.43 O 21.55 -9.54 O 13.06 -11.64 C:106 17.92 -11.64 C:105 19.12 -12.34 C:2 16.71 -8.14 C:6 11.85 -9.53 C:102 19.12 -9.53 C:8 13.06 -7.44 O 21.55 -12.34 O 15.49 -7.44 C:7 11.85 -8.14 C:103 20.34 -10.23 C:5 13.06 -10.23 C:101 17.92 -10.23 C:104 20.34 -11.64 C:3 16.71 -9.53 C:4 15.49 -10.23 C:9 14.27 -8.14 C:10 14.27 -9.53 1 12 1 2 20 2 3 14 1 4 15 1 5 16 1 6 7 1 6 17 2 7 18 2 8 13 1 8 19 2 9 14 2 9 16 1 10 15 2 10 17 1 11 14 1 11 21 2 12 18 1 13 21 1 15 18 1 16 22 2 17 19 1 19 20 1 20 22 1 21 22 1', '22 24 C 21.55 -13.73 O 15.49 -11.64 O 10.65 -7.43 O 21.55 -9.54 O 13.06 -11.64 C 17.92 -11.64 C 19.12 -12.34 C 16.71 -8.14 C 11.85 -9.53 C 19.12 -9.53 C 13.06 -7.44 O 21.55 -12.34 O 15.49 -7.44 C 11.85 -8.14 C 20.34 -10.23 C 13.06 -10.23 C 17.92 -10.23 C 20.34 -11.64 C 16.71 -9.53 C 15.49 -10.23 C 14.27 -8.14 C 14.27 -9.53 1 12 1 2 20 2 3 14 1 4 15 1 5 16 1 6 7 1 6 17 2 7 18 2 8 13 1 8 19 2 9 14 2 9 16 1 10 15 2 10 17 1 11 14 1 11 21 2 12 18 1 13 21 1 15 18 1 16 22 2 17 19 1 19 20 1 20 22 1 21 22 1', '22 24 C:55 21.55 -13.73 O 15.49 -11.64 O 10.65 -7.43 O 21.55 -9.54 O 13.06 -11.64 C:120 17.92 -11.64 C:111 19.12 -12.34 C:153 16.71 -8.14 C:99 11.85 -9.53 C:117 19.12 -9.53 C:94 13.06 -7.44 O 21.55 -12.34 O 15.49 -7.44 C:165 11.85 -8.14 C:146 20.34 -10.23 C:163 13.06 -10.23 C:123 17.92 -10.23 C:148 20.34 -11.64 C:124 16.71 -9.53 C:180 15.49 -10.23 C:158 14.27 -8.14 C:106 14.27 -9.53 1 12 1 2 20 2 3 14 1 4 15 1 5 16 1 6 7 1 6 17 2 7 18 2 8 13 1 8 19 2 9 14 2 9 16 1 10 15 2 10 17 1 11 14 1 11 21 2 12 18 1 13 21 1 15 18 1 16 22 2 17 19 1 19 20 1 20 22 1 21 22 1', 'C16H12O6', 300.168, 'A', '4_113', 2901, '', '', '3', 1, NULL, NULL),
(11112, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(O)c(O)c1)coc3cc(O)cc(O)c23', 'O=[c:180]2[c:124]([c:123]1[cH:120][cH:111][c:148](O)[c:146](O)[cH:117]1)[cH:153]o[c:158]3[cH:94][c:165](O)[cH:99][c:163](O)[c:106]23', '21 23 O 15.49 -12.30 O 10.65 -8.11 O 21.56 -13.00 O 21.56 -10.19 O 13.05 -12.30 C:105 19.12 -13.00 C:106 17.92 -12.30 C:2 16.71 -8.81 C:6 11.84 -10.20 C:102 19.12 -10.20 C:8 13.05 -8.11 O 15.49 -8.11 C:7 11.84 -8.81 C:104 20.34 -12.30 C:103 20.34 -10.90 C:5 13.05 -10.90 C:101 17.92 -10.90 C:3 16.71 -10.20 C:4 15.49 -10.90 C:9 14.26 -8.81 C:10 14.26 -10.20 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 14 2 7 17 2 8 12 1 8 18 2 9 13 2 9 16 1 10 15 2 10 17 1 11 13 1 11 20 2 12 20 1 14 15 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 O 15.49 -12.30 O 10.65 -8.11 O 21.56 -13.00 O 21.56 -10.19 O 13.05 -12.30 C 19.12 -13.00 C 17.92 -12.30 C 16.71 -8.81 C 11.84 -10.20 C 19.12 -10.20 C 13.05 -8.11 O 15.49 -8.11 C 11.84 -8.81 C 20.34 -12.30 C 20.34 -10.90 C 13.05 -10.90 C 17.92 -10.90 C 16.71 -10.20 C 15.49 -10.90 C 14.26 -8.81 C 14.26 -10.20 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 14 2 7 17 2 8 12 1 8 18 2 9 13 2 9 16 1 10 15 2 10 17 1 11 13 1 11 20 2 12 20 1 14 15 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 O 15.49 -12.30 O 10.65 -8.11 O 21.56 -13.00 O 21.56 -10.19 O 13.05 -12.30 C:111 19.12 -13.00 C:120 17.92 -12.30 C:153 16.71 -8.81 C:99 11.84 -10.20 C:117 19.12 -10.20 C:94 13.05 -8.11 O 15.49 -8.11 C:165 11.84 -8.81 C:148 20.34 -12.30 C:146 20.34 -10.90 C:163 13.05 -10.90 C:123 17.92 -10.90 C:124 16.71 -10.20 C:180 15.49 -10.90 C:158 14.26 -8.81 C:106 14.26 -10.20 1 19 2 2 13 1 3 14 1 4 15 1 5 16 1 6 7 1 6 14 2 7 17 2 8 12 1 8 18 2 9 13 2 9 16 1 10 15 2 10 17 1 11 13 1 11 20 2 12 20 1 14 15 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', 'C15H10O6', 286.157, 'A', '4_97', 2902, '', '', '3', 1, NULL, NULL),
(11113, 'Cyclosin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][c:103]3O', 'COc3ccc(c2coc1cc(O)ccc1c2=O)cc3O', '[CH3:57]O[c:149]3[cH:117][cH:122][c:126]([c:125]2[cH:155]o[c:160]1[cH:103][c:165](O)[cH:113][cH:129][c:118]1[c:178]2=O)[cH:117][c:147]3O', '21 23 C:104001 21.60 -13.73 O 15.55 -11.64 O 10.70 -7.44 O 21.60 -9.54 C:106 17.97 -11.64 C:105 19.18 -12.34 C:6 11.91 -9.54 C:5 13.12 -10.24 C:2 16.77 -8.14 C:102 19.18 -9.54 C:8 13.12 -7.44 O 21.60 -12.34 O 15.55 -7.44 C:7 11.91 -8.14 C:103 20.39 -10.24 C:101 17.97 -10.24 C:104 20.39 -11.64 C:3 16.77 -9.54 C:4 15.55 -10.24 C:9 14.34 -8.14 C:10 14.34 -9.54 1 12 1 2 19 2 3 14 1 4 15 1 5 6 1 5 16 2 6 17 2 7 8 1 7 14 2 8 21 2 9 13 1 9 18 2 10 15 2 10 16 1 11 14 1 11 20 2 12 17 1 13 20 1 15 17 1 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 21.60 -13.73 O 15.55 -11.64 O 10.70 -7.44 O 21.60 -9.54 C 17.97 -11.64 C 19.18 -12.34 C 11.91 -9.54 C 13.12 -10.24 C 16.77 -8.14 C 19.18 -9.54 C 13.12 -7.44 O 21.60 -12.34 O 15.55 -7.44 C 11.91 -8.14 C 20.39 -10.24 C 17.97 -10.24 C 20.39 -11.64 C 16.77 -9.54 C 15.55 -10.24 C 14.34 -8.14 C 14.34 -9.54 1 12 1 2 19 2 3 14 1 4 15 1 5 6 1 5 16 2 6 17 2 7 8 1 7 14 2 8 21 2 9 13 1 9 18 2 10 15 2 10 16 1 11 14 1 11 20 2 12 17 1 13 20 1 15 17 1 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:57 21.60 -13.73 O 15.55 -11.64 O 10.70 -7.44 O 21.60 -9.54 C:122 17.97 -11.64 C:117 19.18 -12.34 C:113 11.91 -9.54 C:129 13.12 -10.24 C:155 16.77 -8.14 C:117 19.18 -9.54 C:103 13.12 -7.44 O 21.60 -12.34 O 15.55 -7.44 C:165 11.91 -8.14 C:147 20.39 -10.24 C:126 17.97 -10.24 C:149 20.39 -11.64 C:125 16.77 -9.54 C:178 15.55 -10.24 C:160 14.34 -8.14 C:118 14.34 -9.54 1 12 1 2 19 2 3 14 1 4 15 1 5 6 1 5 16 2 6 17 2 7 8 1 7 14 2 8 21 2 9 13 1 9 18 2 10 15 2 10 16 1 11 14 1 11 20 2 12 17 1 13 20 1 15 17 1 16 18 1 18 19 1 19 21 1 20 21 1', 'C16H12O5', 284.168, 'M', '4_91', 2903, '', '', '3', 1, NULL, NULL),
(11114, 'Cabreuvin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]1)[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccc(OC)c(OC)c1)coc2c3', '[CH3:56]O[c:164]3[cH:114][cH:127][c:118]2[c:175](=O)[c:124]([c:124]1[cH:121][cH:111][c:149](O[CH3:56])[c:148](O[CH3:56])[cH:112]1)[cH:152]o[c:157]2[cH:100]3', '23 25 C:7001 10.08 -6.76 C:104001 20.97 -14.45 C:103001 22.19 -10.96 O 14.91 -12.36 C:106 17.33 -12.36 C:105 18.54 -13.06 C:6 11.29 -10.25 C:5 12.50 -10.96 C:2 16.13 -8.85 C:102 18.54 -10.25 C:8 12.50 -8.15 O 10.08 -8.15 O 20.97 -13.06 O 20.97 -10.25 O 14.91 -8.15 C:7 11.29 -8.85 C:101 17.33 -10.96 C:104 19.76 -12.36 C:103 19.76 -10.96 C:3 16.13 -10.25 C:4 14.91 -10.96 C:9 13.71 -8.85 C:10 13.71 -10.25 1 12 1 2 13 1 3 14 1 4 21 2 5 6 1 5 17 2 6 18 2 7 8 1 7 16 2 8 23 2 9 15 1 9 20 2 10 17 1 10 19 2 11 16 1 11 22 2 12 16 1 13 18 1 14 19 1 15 22 1 17 20 1 18 19 1 20 21 1 21 23 1 22 23 1', '23 25 C 10.08 -6.76 C 20.97 -14.45 C 22.19 -10.96 O 14.91 -12.36 C 17.33 -12.36 C 18.54 -13.06 C 11.29 -10.25 C 12.50 -10.96 C 16.13 -8.85 C 18.54 -10.25 C 12.50 -8.15 O 10.08 -8.15 O 20.97 -13.06 O 20.97 -10.25 O 14.91 -8.15 C 11.29 -8.85 C 17.33 -10.96 C 19.76 -12.36 C 19.76 -10.96 C 16.13 -10.25 C 14.91 -10.96 C 13.71 -8.85 C 13.71 -10.25 1 12 1 2 13 1 3 14 1 4 21 2 5 6 1 5 17 2 6 18 2 7 8 1 7 16 2 8 23 2 9 15 1 9 20 2 10 17 1 10 19 2 11 16 1 11 22 2 12 16 1 13 18 1 14 19 1 15 22 1 17 20 1 18 19 1 20 21 1 21 23 1 22 23 1', '23 25 C:56 10.08 -6.76 C:56 20.97 -14.45 C:56 22.19 -10.96 O 14.91 -12.36 C:121 17.33 -12.36 C:111 18.54 -13.06 C:114 11.29 -10.25 C:127 12.50 -10.96 C:152 16.13 -8.85 C:112 18.54 -10.25 C:100 12.50 -8.15 O 10.08 -8.15 O 20.97 -13.06 O 20.97 -10.25 O 14.91 -8.15 C:164 11.29 -8.85 C:124 17.33 -10.96 C:149 19.76 -12.36 C:148 19.76 -10.96 C:124 16.13 -10.25 C:175 14.91 -10.96 C:157 13.71 -8.85 C:118 13.71 -10.25 1 12 1 2 13 1 3 14 1 4 21 2 5 6 1 5 17 2 6 18 2 7 8 1 7 16 2 8 23 2 9 15 1 9 20 2 10 17 1 10 19 2 11 16 1 11 22 2 12 16 1 13 18 1 14 19 1 15 22 1 17 20 1 18 19 1 20 21 1 21 23 1 22 23 1', 'C18H16O5', 312.19, 'C', '4_94', 2633, '', '', '3', 1, NULL, NULL),
(11115, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[c:5](O[CH3:5001])[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(OC)c(OC)c(OC)c1c2=O)cc3', '[CH3:62]O[c:160]3[cH:114][cH:130][c:124]([c:126]2[cH:151]o[c:155]1[cH:96][c:158](O[CH3:62])[c:141](O[CH3:56])[c:153](O[CH3:55])[c:114]1[c:175]2=O)[cH:130][cH:114]3', '25 27 C:104001 22.19 -14.43 C:7001 11.28 -6.71 C:6001 10.07 -10.22 C:5001 12.49 -13.02 O 16.12 -12.32 C:103 20.98 -10.92 C:105 19.77 -13.02 C:102 19.77 -10.22 C:106 18.56 -12.32 C:2 17.34 -8.82 C:8 13.70 -8.12 O 22.19 -13.02 O 11.28 -8.12 O 11.28 -10.92 O 13.70 -12.32 O 16.12 -8.12 C:104 20.98 -12.32 C:101 18.56 -10.92 C:7 12.49 -8.82 C:3 17.34 -10.22 C:6 12.49 -10.22 C:5 13.70 -10.92 C:4 16.12 -10.92 C:9 14.91 -8.82 C:10 14.91 -10.22 1 12 1 2 13 1 3 14 1 4 15 1 5 23 2 6 8 2 6 17 1 7 9 1 7 17 2 8 18 1 9 18 2 10 16 1 10 20 2 11 19 1 11 24 2 12 17 1 13 19 1 14 21 1 15 22 1 16 24 1 18 20 1 19 21 2 20 23 1 21 22 1 22 25 2 23 25 1 24 25 1', '25 27 C 22.19 -14.43 C 11.28 -6.71 C 10.07 -10.22 C 12.49 -13.02 O 16.12 -12.32 C 20.98 -10.92 C 19.77 -13.02 C 19.77 -10.22 C 18.56 -12.32 C 17.34 -8.82 C 13.70 -8.12 O 22.19 -13.02 O 11.28 -8.12 O 11.28 -10.92 O 13.70 -12.32 O 16.12 -8.12 C 20.98 -12.32 C 18.56 -10.92 C 12.49 -8.82 C 17.34 -10.22 C 12.49 -10.22 C 13.70 -10.92 C 16.12 -10.92 C 14.91 -8.82 C 14.91 -10.22 1 12 1 2 13 1 3 14 1 4 15 1 5 23 2 6 8 2 6 17 1 7 9 1 7 17 2 8 18 1 9 18 2 10 16 1 10 20 2 11 19 1 11 24 2 12 17 1 13 19 1 14 21 1 15 22 1 16 24 1 18 20 1 19 21 2 20 23 1 21 22 1 22 25 2 23 25 1 24 25 1', '25 27 C:62 22.19 -14.43 C:62 11.28 -6.71 C:56 10.07 -10.22 C:55 12.49 -13.02 O 16.12 -12.32 C:114 20.98 -10.92 C:114 19.77 -13.02 C:130 19.77 -10.22 C:130 18.56 -12.32 C:151 17.34 -8.82 C:96 13.70 -8.12 O 22.19 -13.02 O 11.28 -8.12 O 11.28 -10.92 O 13.70 -12.32 O 16.12 -8.12 C:160 20.98 -12.32 C:124 18.56 -10.92 C:158 12.49 -8.82 C:126 17.34 -10.22 C:141 12.49 -10.22 C:153 13.70 -10.92 C:175 16.12 -10.92 C:155 14.91 -8.82 C:114 14.91 -10.22 1 12 1 2 13 1 3 14 1 4 15 1 5 23 2 6 8 2 6 17 1 7 9 1 7 17 2 8 18 1 9 18 2 10 16 1 10 20 2 11 19 1 11 24 2 12 17 1 13 19 1 14 21 1 15 22 1 16 24 1 18 20 1 19 21 2 20 23 1 21 22 1 22 25 2 23 25 1 24 25 1', 'C19H18O6', 342.2, 'C', '4_104', 2902, '', '', '3', 1, NULL, NULL),
(11116, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1cc(OC)c(OC)c(O)c1c2=O)cc3', '[CH3:61]O[c:160]3[cH:114][cH:130][c:123]([c:123]2[cH:153]o[c:153]1[cH:90][c:159](O[CH3:56])[c:131](O[CH3:55])[c:153](O)[c:107]1[c:181]2=O)[cH:130][cH:114]3', '24 26 C:104001 22.18 -14.43 C:7001 11.28 -6.71 C:6001 10.07 -10.22 O 16.12 -12.32 O 13.70 -12.32 C:105 19.76 -13.02 C:103 20.97 -10.92 C:106 18.55 -12.32 C:102 19.76 -10.22 C:2 17.34 -8.82 C:8 13.70 -8.12 O 22.18 -13.02 O 11.28 -8.12 O 11.28 -10.92 O 16.12 -8.12 C:104 20.97 -12.32 C:101 18.55 -10.92 C:7 12.49 -8.82 C:5 13.70 -10.92 C:3 17.34 -10.22 C:6 12.49 -10.22 C:4 16.12 -10.92 C:9 14.91 -8.82 C:10 14.91 -10.22 1 12 1 2 13 1 3 14 1 4 22 2 5 19 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 15 1 10 20 2 11 18 1 11 23 2 12 16 1 13 18 1 14 21 1 15 23 1 17 20 1 18 21 2 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', '24 26 C 22.18 -14.43 C 11.28 -6.71 C 10.07 -10.22 O 16.12 -12.32 O 13.70 -12.32 C 19.76 -13.02 C 20.97 -10.92 C 18.55 -12.32 C 19.76 -10.22 C 17.34 -8.82 C 13.70 -8.12 O 22.18 -13.02 O 11.28 -8.12 O 11.28 -10.92 O 16.12 -8.12 C 20.97 -12.32 C 18.55 -10.92 C 12.49 -8.82 C 13.70 -10.92 C 17.34 -10.22 C 12.49 -10.22 C 16.12 -10.92 C 14.91 -8.82 C 14.91 -10.22 1 12 1 2 13 1 3 14 1 4 22 2 5 19 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 15 1 10 20 2 11 18 1 11 23 2 12 16 1 13 18 1 14 21 1 15 23 1 17 20 1 18 21 2 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', '24 26 C:61 22.18 -14.43 C:56 11.28 -6.71 C:55 10.07 -10.22 O 16.12 -12.32 O 13.70 -12.32 C:114 19.76 -13.02 C:114 20.97 -10.92 C:130 18.55 -12.32 C:130 19.76 -10.22 C:153 17.34 -8.82 C:90 13.70 -8.12 O 22.18 -13.02 O 11.28 -8.12 O 11.28 -10.92 O 16.12 -8.12 C:160 20.97 -12.32 C:123 18.55 -10.92 C:159 12.49 -8.82 C:153 13.70 -10.92 C:123 17.34 -10.22 C:131 12.49 -10.22 C:181 16.12 -10.92 C:153 14.91 -8.82 C:107 14.91 -10.22 1 12 1 2 13 1 3 14 1 4 22 2 5 19 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 15 1 10 20 2 11 18 1 11 23 2 12 16 1 13 18 1 14 21 1 15 23 1 17 20 1 18 21 2 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', 'C18H16O6', 328.189, 'C', '4_102', 2902, '', '', '3', 1, NULL, NULL),
(11117, 'Trisolidone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(O)c(OC)c(O)c1c2=O)cc3', '[CH3:60]O[c:159]3[cH:114][cH:130][c:122]([c:123]2[cH:154]o[c:153]1[cH:94][c:158](O)[c:132](O[CH3:55])[c:153](O)[c:105]1[c:180]2=O)[cH:130][cH:114]3', '23 25 C:104001 22.19 -13.76 C:6001 10.07 -9.55 O 16.12 -11.65 O 11.28 -7.45 O 13.70 -11.65 C:103 20.98 -10.25 C:105 19.77 -12.35 C:102 19.77 -9.55 C:106 18.56 -11.65 C:2 17.34 -8.15 C:8 13.70 -7.45 O 22.19 -12.35 O 11.28 -10.25 O 16.12 -7.45 C:104 20.98 -11.65 C:7 12.49 -8.15 C:101 18.56 -10.25 C:5 13.70 -10.25 C:3 17.34 -9.55 C:6 12.49 -9.55 C:4 16.12 -10.25 C:9 14.91 -8.15 C:10 14.91 -9.55 1 12 1 2 13 1 3 21 2 4 16 1 5 18 1 6 8 2 6 15 1 7 9 1 7 15 2 8 17 1 9 17 2 10 14 1 10 19 2 11 16 1 11 22 2 12 15 1 13 20 1 14 22 1 16 20 2 17 19 1 18 20 1 18 23 2 19 21 1 21 23 1 22 23 1', '23 25 C 22.19 -13.76 C 10.07 -9.55 O 16.12 -11.65 O 11.28 -7.45 O 13.70 -11.65 C 20.98 -10.25 C 19.77 -12.35 C 19.77 -9.55 C 18.56 -11.65 C 17.34 -8.15 C 13.70 -7.45 O 22.19 -12.35 O 11.28 -10.25 O 16.12 -7.45 C 20.98 -11.65 C 12.49 -8.15 C 18.56 -10.25 C 13.70 -10.25 C 17.34 -9.55 C 12.49 -9.55 C 16.12 -10.25 C 14.91 -8.15 C 14.91 -9.55 1 12 1 2 13 1 3 21 2 4 16 1 5 18 1 6 8 2 6 15 1 7 9 1 7 15 2 8 17 1 9 17 2 10 14 1 10 19 2 11 16 1 11 22 2 12 15 1 13 20 1 14 22 1 16 20 2 17 19 1 18 20 1 18 23 2 19 21 1 21 23 1 22 23 1', '23 25 C:60 22.19 -13.76 C:55 10.07 -9.55 O 16.12 -11.65 O 11.28 -7.45 O 13.70 -11.65 C:114 20.98 -10.25 C:114 19.77 -12.35 C:130 19.77 -9.55 C:130 18.56 -11.65 C:154 17.34 -8.15 C:94 13.70 -7.45 O 22.19 -12.35 O 11.28 -10.25 O 16.12 -7.45 C:159 20.98 -11.65 C:158 12.49 -8.15 C:122 18.56 -10.25 C:153 13.70 -10.25 C:123 17.34 -9.55 C:132 12.49 -9.55 C:180 16.12 -10.25 C:153 14.91 -8.15 C:105 14.91 -9.55 1 12 1 2 13 1 3 21 2 4 16 1 5 18 1 6 8 2 6 15 1 7 9 1 7 15 2 8 17 1 9 17 2 10 14 1 10 19 2 11 16 1 11 22 2 12 15 1 13 20 1 14 22 1 16 20 2 17 19 1 18 20 1 18 23 2 19 21 1 21 23 1 22 23 1', 'C17H14O6', 314.178, 'C', '4_100', 2902, '', '', '3', 1, NULL, NULL),
(11118, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[c:4](=O)[c:10]2[c:5](O)[c:6]3O', 'COc3cc2occ(c1ccc(O)cc1)c(=O)c2c(O)c3O', '[CH3:60]O[c:157]3[cH:94][c:153]2o[cH:154][c:121]([c:122]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[c:181](=O)[c:105]2[c:153](O)[c:131]3O', '22 24 C:7001 10.65 -7.45 O 15.50 -13.05 O 21.56 -13.75 O 10.65 -11.65 O 13.08 -13.05 C:103 20.35 -11.65 C:105 19.14 -13.75 C:102 19.14 -10.95 C:106 17.93 -13.05 C:2 16.72 -9.55 C:8 13.08 -8.85 O 10.65 -8.85 O 15.50 -8.85 C:104 20.35 -13.05 C:101 17.93 -11.65 C:7 11.86 -9.55 C:6 11.86 -10.95 C:5 13.08 -11.65 C:3 16.72 -10.95 C:4 15.50 -11.65 C:9 14.29 -9.55 C:10 14.29 -10.95 1 12 1 2 20 2 3 14 1 4 17 1 5 18 1 6 8 2 6 14 1 7 9 1 7 14 2 8 15 1 9 15 2 10 13 1 10 19 2 11 16 1 11 21 2 12 16 1 13 21 1 15 19 1 16 17 2 17 18 1 18 22 2 19 20 1 20 22 1 21 22 1', '22 24 C 10.65 -7.45 O 15.50 -13.05 O 21.56 -13.75 O 10.65 -11.65 O 13.08 -13.05 C 20.35 -11.65 C 19.14 -13.75 C 19.14 -10.95 C 17.93 -13.05 C 16.72 -9.55 C 13.08 -8.85 O 10.65 -8.85 O 15.50 -8.85 C 20.35 -13.05 C 17.93 -11.65 C 11.86 -9.55 C 11.86 -10.95 C 13.08 -11.65 C 16.72 -10.95 C 15.50 -11.65 C 14.29 -9.55 C 14.29 -10.95 1 12 1 2 20 2 3 14 1 4 17 1 5 18 1 6 8 2 6 14 1 7 9 1 7 14 2 8 15 1 9 15 2 10 13 1 10 19 2 11 16 1 11 21 2 12 16 1 13 21 1 15 19 1 16 17 2 17 18 1 18 22 2 19 20 1 20 22 1 21 22 1', '22 24 C:60 10.65 -7.45 O 15.50 -13.05 O 21.56 -13.75 O 10.65 -11.65 O 13.08 -13.05 C:115 20.35 -11.65 C:115 19.14 -13.75 C:130 19.14 -10.95 C:130 17.93 -13.05 C:154 16.72 -9.55 C:94 13.08 -8.85 O 10.65 -8.85 O 15.50 -8.85 C:157 20.35 -13.05 C:122 17.93 -11.65 C:157 11.86 -9.55 C:131 11.86 -10.95 C:153 13.08 -11.65 C:121 16.72 -10.95 C:181 15.50 -11.65 C:153 14.29 -9.55 C:105 14.29 -10.95 1 12 1 2 20 2 3 14 1 4 17 1 5 18 1 6 8 2 6 14 1 7 9 1 7 14 2 8 15 1 9 15 2 10 13 1 10 19 2 11 16 1 11 21 2 12 16 1 13 21 1 15 19 1 16 17 2 17 18 1 18 22 2 19 20 1 20 22 1 21 22 1', 'C16H12O6', 300.168, 'D', '4_99', 2904, '', '', '3', 1, NULL, NULL),
(11119, 'Crotalarin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8005][C:8003]4([CH3:8004])[CH2:8002][CH2:8001][c:8]2[c:7]([cH:6][c:5](O)[c:10]3[c:4](=O)[c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:2]o[c:9]23)O4', 'CC4(C)CCc2c(cc(O)c3c(=O)c(c1ccc(O)cc1)coc23)O4', '[CH3:27][C:76]4([CH3:27])[CH2:32][CH2:18][c:109]2[c:158]([cH:94][c:158](O)[c:106]3[c:175](=O)[c:124]([c:126]1[cH:131][cH:116][c:161](O)[cH:116][cH:131]1)[cH:151]o[c:156]23)O4', '25 28 C:8005 11.31 -6.71 C:8004 10.09 -8.81 O 16.15 -13.71 O 22.21 -14.41 O 13.73 -13.71 C:103 21.00 -12.30 C:105 19.78 -14.41 C:102 19.78 -11.61 C:106 18.57 -13.71 C:2 17.36 -10.21 C:6 12.52 -11.61 C:8001 13.73 -8.11 C:8002 12.52 -7.41 O 11.31 -9.51 O 16.15 -9.51 C:104 21.00 -13.71 C:101 18.57 -12.30 C:5 13.73 -12.30 C:7 12.52 -10.21 C:3 17.36 -11.61 C:8 13.73 -9.51 C:4 16.15 -12.30 C:9 14.94 -10.21 C:10 14.94 -11.61 C:8003 11.31 -8.11 1 25 1 2 25 1 3 22 2 4 16 1 5 18 1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 15 1 10 20 2 11 18 1 11 19 2 12 13 1 12 21 1 13 25 1 14 19 1 14 25 1 15 23 1 17 20 1 18 24 2 19 21 1 20 22 1 21 23 2 22 24 1 23 24 1', '25 28 C 11.31 -6.71 C 10.09 -8.81 O 16.15 -13.71 O 22.21 -14.41 O 13.73 -13.71 C 21.00 -12.30 C 19.78 -14.41 C 19.78 -11.61 C 18.57 -13.71 C 17.36 -10.21 C 12.52 -11.61 C 13.73 -8.11 C 12.52 -7.41 O 11.31 -9.51 O 16.15 -9.51 C 21.00 -13.71 C 18.57 -12.30 C 13.73 -12.30 C 12.52 -10.21 C 17.36 -11.61 C 13.73 -9.51 C 16.15 -12.30 C 14.94 -10.21 C 14.94 -11.61 C 11.31 -8.11 1 25 1 2 25 1 3 22 2 4 16 1 5 18 1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 15 1 10 20 2 11 18 1 11 19 2 12 13 1 12 21 1 13 25 1 14 19 1 14 25 1 15 23 1 17 20 1 18 24 2 19 21 1 20 22 1 21 23 2 22 24 1 23 24 1', '25 28 C:27 11.31 -6.71 C:27 10.09 -8.81 O 16.15 -13.71 O 22.21 -14.41 O 13.73 -13.71 C:116 21.00 -12.30 C:116 19.78 -14.41 C:131 19.78 -11.61 C:131 18.57 -13.71 C:151 17.36 -10.21 C:94 12.52 -11.61 C:18 13.73 -8.11 C:32 12.52 -7.41 O 11.31 -9.51 O 16.15 -9.51 C:161 21.00 -13.71 C:126 18.57 -12.30 C:158 13.73 -12.30 C:158 12.52 -10.21 C:124 17.36 -11.61 C:109 13.73 -9.51 C:175 16.15 -12.30 C:156 14.94 -10.21 C:106 14.94 -11.61 C:76 11.31 -8.11 1 25 1 2 25 1 3 22 2 4 16 1 5 18 1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 15 1 10 20 2 11 18 1 11 19 2 12 13 1 12 21 1 13 25 1 14 19 1 14 25 1 15 23 1 17 20 1 18 24 2 19 21 1 20 22 1 21 23 2 22 24 1 23 24 1', 'C20H18O5', 338.211, 'C', '4_110', 2905, '', '', '3', 1, NULL, NULL),
(11120, 'Crotmarine', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanes', '[CH2:105004]=[C:105003]([CH3:105005])[CH:105002]4[CH2:105001][c:105]3[cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[CH2:4]2)[c:102](O)[cH:103][c:104]3O4', 'C=C(C)C4Cc3cc(C2COc1cc(O)ccc1C2)c(O)cc3O4', '[CH2:112]=[C:143]([CH3:17])[CH:86]4[CH2:32][c:113]3[cH:127][c:119]([CH:31]2[CH2:70]O[c:150]1[cH:103][c:159](O)[cH:108][cH:130][c:115]1[CH2:31]2)[c:155](O)[cH:102][c:154]3O4', '24 27 C:105004 20.15 -14.99 C:105005 22.25 -13.78 O 9.99 -6.15 O 18.46 -6.86 C:6 11.19 -8.26 C:5 12.40 -8.96 C:8 12.40 -6.15 C:103 19.67 -8.96 C:106 17.25 -10.36 C:2 16.04 -6.86 C:4 14.82 -8.96 C:105001 18.75 -12.42 O 14.82 -6.15 O 20.72 -11.28 C:105003 20.85 -13.78 C:7 11.19 -6.86 C:102 18.46 -8.26 C:10 13.61 -8.26 C:105 18.46 -11.05 C:9 13.61 -6.86 C:104 19.67 -10.36 C:101 17.25 -8.96 C:3 16.04 -8.26 C:105002 20.15 -12.56 1 15 2 2 15 1 3 16 1 4 17 1 5 6 1 5 16 2 6 18 2 7 16 1 7 20 2 8 17 2 8 21 1 9 19 1 9 22 2 10 13 1 10 23 1 11 18 1 11 23 1 12 19 1 12 24 1 13 20 1 14 21 1 14 24 1 15 24 1 17 22 1 18 20 1 19 21 2 22 23 1', '24 27 C 20.15 -14.99 C 22.25 -13.78 O 9.99 -6.15 O 18.46 -6.86 C 11.19 -8.26 C 12.40 -8.96 C 12.40 -6.15 C 19.67 -8.96 C 17.25 -10.36 C 16.04 -6.86 C 14.82 -8.96 C 18.75 -12.42 O 14.82 -6.15 O 20.72 -11.28 C 20.85 -13.78 C 11.19 -6.86 C 18.46 -8.26 C 13.61 -8.26 C 18.46 -11.05 C 13.61 -6.86 C 19.67 -10.36 C 17.25 -8.96 C 16.04 -8.26 C 20.15 -12.56 1 15 2 2 15 1 3 16 1 4 17 1 5 6 1 5 16 2 6 18 2 7 16 1 7 20 2 8 17 2 8 21 1 9 19 1 9 22 2 10 13 1 10 23 1 11 18 1 11 23 1 12 19 1 12 24 1 13 20 1 14 21 1 14 24 1 15 24 1 17 22 1 18 20 1 19 21 2 22 23 1', '24 27 C:112 20.15 -14.99 C:17 22.25 -13.78 O 9.99 -6.15 O 18.46 -6.86 C:108 11.19 -8.26 C:130 12.40 -8.96 C:103 12.40 -6.15 C:102 19.67 -8.96 C:127 17.25 -10.36 C:70 16.04 -6.86 C:31 14.82 -8.96 C:32 18.75 -12.42 O 14.82 -6.15 O 20.72 -11.28 C:143 20.85 -13.78 C:159 11.19 -6.86 C:155 18.46 -8.26 C:115 13.61 -8.26 C:113 18.46 -11.05 C:150 13.61 -6.86 C:154 19.67 -10.36 C:119 17.25 -8.96 C:31 16.04 -8.26 C:86 20.15 -12.56 1 15 2 2 15 1 3 16 1 4 17 1 5 6 1 5 16 2 6 18 2 7 16 1 7 20 2 8 17 2 8 21 1 9 19 1 9 22 2 10 13 1 10 23 1 11 18 1 11 23 1 12 19 1 12 24 1 13 20 1 14 21 1 14 24 1 15 24 1 17 22 1 18 20 1 19 21 2 22 23 1', 'C20H20O4', 324.212, 'C', '4_17', 2900, '', '', '3', 1, NULL, NULL),
(11121, '2,3-dihydroauriculatin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8005][C:8003]([CH3:8004])=[CH:8002][CH2:8001][c:8]3[c:7]1O[C:6003]([CH3:6005])([CH3:6004])[CH:6002]=[CH:6001][c:6]1[c:5](O)[c:10]4[C:4](=O)[CH:3]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][c:102]2O)[CH2:2]O[c:9]34', 'CC(C)=CCc3c1OC(C)(C)C=Cc1c(O)c4C(=O)C(c2ccc(O)cc2O)COc34', '[CH3:18][C:130]([CH3:26])=[CH:122][CH2:21][c:108]3[c:158]1O[C:78]([CH3:28])([CH3:28])[CH:127]=[CH:115][c:102]1[c:156](O)[c:103]4[C:199](=O)[CH:46]([c:112]2[cH:131][cH:106][c:158](O)[cH:103][c:156]2O)[CH2:70]O[c:159]34', '31 34 C:8005 14.31 -6.05 C:8004 11.89 -6.05 C:6005 10.68 -9.55 C:6004 9.46 -11.65 O 16.74 -14.45 O 22.81 -15.15 O 20.39 -10.95 O 14.31 -14.45 C:6001 11.89 -13.05 C:6002 10.68 -12.35 C:8002 13.10 -8.15 C:105 20.39 -15.15 C:106 19.18 -14.45 C:103 21.60 -13.05 C:8001 14.31 -8.85 C:2 17.96 -10.95 O 16.74 -10.25 O 11.89 -10.25 C:8003 13.10 -6.75 C:4 16.74 -13.05 C:104 21.60 -14.45 C:102 20.39 -12.35 C:5 14.31 -13.05 C:6 13.10 -12.35 C:8 14.31 -10.25 C:101 19.18 -13.05 C:7 13.10 -10.95 C:9 15.53 -10.95 C:10 15.53 -12.35 C:3 17.96 -12.35 C:6003 10.68 -10.95 1 19 1 2 19 1 3 31 1 4 31 1 5 20 2 6 21 1 7 22 1 8 23 1 9 10 2 9 24 1 10 31 1 11 15 1 11 19 2 12 13 1 12 21 2 13 26 2 14 21 1 14 22 2 15 25 1 16 17 1 16 30 1 17 28 1 18 27 1 18 31 1 20 29 1 20 30 1 22 26 1 23 24 1 23 29 2 24 27 2 25 27 1 25 28 2 26 30 1 28 29 1', '31 34 C 14.31 -6.05 C 11.89 -6.05 C 10.68 -9.55 C 9.46 -11.65 O 16.74 -14.45 O 22.81 -15.15 O 20.39 -10.95 O 14.31 -14.45 C 11.89 -13.05 C 10.68 -12.35 C 13.10 -8.15 C 20.39 -15.15 C 19.18 -14.45 C 21.60 -13.05 C 14.31 -8.85 C 17.96 -10.95 O 16.74 -10.25 O 11.89 -10.25 C 13.10 -6.75 C 16.74 -13.05 C 21.60 -14.45 C 20.39 -12.35 C 14.31 -13.05 C 13.10 -12.35 C 14.31 -10.25 C 19.18 -13.05 C 13.10 -10.95 C 15.53 -10.95 C 15.53 -12.35 C 17.96 -12.35 C 10.68 -10.95 1 19 1 2 19 1 3 31 1 4 31 1 5 20 2 6 21 1 7 22 1 8 23 1 9 10 2 9 24 1 10 31 1 11 15 1 11 19 2 12 13 1 12 21 2 13 26 2 14 21 1 14 22 2 15 25 1 16 17 1 16 30 1 17 28 1 18 27 1 18 31 1 20 29 1 20 30 1 22 26 1 23 24 1 23 29 2 24 27 2 25 27 1 25 28 2 26 30 1 28 29 1', '31 34 C:18 14.31 -6.05 C:26 11.89 -6.05 C:28 10.68 -9.55 C:28 9.46 -11.65 O 16.74 -14.45 O 22.81 -15.15 O 20.39 -10.95 O 14.31 -14.45 C:115 11.89 -13.05 C:127 10.68 -12.35 C:122 13.10 -8.15 C:106 20.39 -15.15 C:131 19.18 -14.45 C:103 21.60 -13.05 C:21 14.31 -8.85 C:70 17.96 -10.95 O 16.74 -10.25 O 11.89 -10.25 C:130 13.10 -6.75 C:199 16.74 -13.05 C:158 21.60 -14.45 C:156 20.39 -12.35 C:156 14.31 -13.05 C:102 13.10 -12.35 C:108 14.31 -10.25 C:112 19.18 -13.05 C:158 13.10 -10.95 C:159 15.53 -10.95 C:103 15.53 -12.35 C:46 17.96 -12.35 C:78 10.68 -10.95 1 19 1 2 19 1 3 31 1 4 31 1 5 20 2 6 21 1 7 22 1 8 23 1 9 10 2 9 24 1 10 31 1 11 15 1 11 19 2 12 13 1 12 21 2 13 26 2 14 21 1 14 22 2 15 25 1 16 17 1 16 30 1 17 28 1 18 27 1 18 31 1 20 29 1 20 30 1 22 26 1 23 24 1 23 29 2 24 27 2 25 27 1 25 28 2 26 30 1 28 29 1', 'C25H26O6', 422.264, 'D', '4_38', 2906, '', '', '3', 1, NULL, NULL),
(11122, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([CH:3]3[CH2:2]O[c:9]2[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]1[cH:6][cH:5][c:10]2[C:4]3=O)[c:102](O[CH3:102001])[cH:103]4', 'COc4ccc(C3COc2c1C=CC(C)(C)Oc1ccc2C3=O)c(OC)c4', '[CH3:55]O[c:158]4[cH:105][cH:129][c:125]([CH:47]3[CH2:71]O[c:159]2[c:108]1[CH:9999]=[CH:9999][C:9999]([CH3:9999])([CH3:9999])O[c:161]1[cH:116][cH:131][c:122]2[C:191]3=O)[c:158](O[CH3:55])[cH:99]4', '27 30 C:104001 22.18 -15.15 C:102001 20.97 -8.85 C:8005 11.26 -6.05 C:8004 10.05 -8.15 O 16.11 -13.05 C:8001 13.69 -7.45 C:8002 12.48 -6.75 C:105 19.76 -13.75 C:6 12.48 -10.95 C:5 13.69 -11.65 C:106 18.55 -13.05 C:103 20.97 -11.65 C:2 17.33 -9.55 O 22.18 -13.75 O 19.76 -9.55 O 16.11 -8.85 O 11.26 -8.85 C:4 16.11 -11.65 C:104 20.97 -13.05 C:7 12.48 -9.55 C:102 19.76 -10.95 C:8 13.69 -8.85 C:10 14.90 -10.95 C:101 18.55 -11.65 C:9 14.90 -9.55 C:3 17.33 -10.95 C:8003 11.26 -7.45 1 14 1 2 15 1 3 27 1 4 27 1 5 18 2 6 7 2 6 22 1 7 27 1 8 11 1 8 19 2 9 10 1 9 20 2 10 23 2 11 24 2 12 19 1 12 21 2 13 16 1 13 26 1 14 19 1 15 21 1 16 25 1 17 20 1 17 27 1 18 23 1 18 26 1 20 22 1 21 24 1 22 25 2 23 25 1 24 26 1', '27 30 C 22.18 -15.15 C 20.97 -8.85 C 11.26 -6.05 C 10.05 -8.15 O 16.11 -13.05 C 13.69 -7.45 C 12.48 -6.75 C 19.76 -13.75 C 12.48 -10.95 C 13.69 -11.65 C 18.55 -13.05 C 20.97 -11.65 C 17.33 -9.55 O 22.18 -13.75 O 19.76 -9.55 O 16.11 -8.85 O 11.26 -8.85 C 16.11 -11.65 C 20.97 -13.05 C 12.48 -9.55 C 19.76 -10.95 C 13.69 -8.85 C 14.90 -10.95 C 18.55 -11.65 C 14.90 -9.55 C 17.33 -10.95 C 11.26 -7.45 1 14 1 2 15 1 3 27 1 4 27 1 5 18 2 6 7 2 6 22 1 7 27 1 8 11 1 8 19 2 9 10 1 9 20 2 10 23 2 11 24 2 12 19 1 12 21 2 13 16 1 13 26 1 14 19 1 15 21 1 16 25 1 17 20 1 17 27 1 18 23 1 18 26 1 20 22 1 21 24 1 22 25 2 23 25 1 24 26 1', '27 30 C:55 22.18 -15.15 C:55 20.97 -8.85 C 11.26 -6.05 C 10.05 -8.15 O 16.11 -13.05 C 13.69 -7.45 C 12.48 -6.75 C:105 19.76 -13.75 C:116 12.48 -10.95 C:131 13.69 -11.65 C:129 18.55 -13.05 C:99 20.97 -11.65 C:71 17.33 -9.55 O 22.18 -13.75 O 19.76 -9.55 O 16.11 -8.85 O 11.26 -8.85 C:191 16.11 -11.65 C:158 20.97 -13.05 C:161 12.48 -9.55 C:158 19.76 -10.95 C:108 13.69 -8.85 C:122 14.90 -10.95 C:125 18.55 -11.65 C:159 14.90 -9.55 C:47 17.33 -10.95 C 11.26 -7.45 1 14 1 2 15 1 3 27 1 4 27 1 5 18 2 6 7 2 6 22 1 7 27 1 8 11 1 8 19 2 9 10 1 9 20 2 10 23 2 11 24 2 12 19 1 12 21 2 13 16 1 13 26 1 14 19 1 15 21 1 16 25 1 17 20 1 17 27 1 18 23 1 18 26 1 20 22 1 21 24 1 22 25 2 23 25 1 24 26 1', 'C22H22O5', 366.232, 'C', '4_31', 2907, '', '', '3', 1, NULL, NULL),
(11123, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH:7003]#[C:7002][C:7001]([CH3:7004])([CH3:7005])O[c:7]3[cH:6][cH:5][c:10]2[C:4](=O)[CH:3]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH2:2]O[c:9]2[cH:8]3', 'C#CC(C)(C)Oc3ccc2C(=O)C(c1ccccc1)COc2c3', '[CH:9999]#[C:9999][C:56]([CH3:9999])([CH3:9999])O[c:164]3[cH:114][cH:129][c:116]2[C:191](=O)[CH:52]([c:135]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[CH2:72]O[c:163]2[cH:106]3', '23 25 C:7003 14.31 -8.12 C:7004 11.88 -6.72 C:7005 10.67 -8.82 O 16.72 -13.72 C:7002 13.10 -7.42 C:104 21.59 -13.72 C:103 21.59 -12.32 C:105 20.38 -14.42 C:102 20.38 -11.62 C:106 19.17 -13.72 C:6 13.10 -11.62 C:5 14.31 -12.32 C:8 14.31 -9.52 C:2 17.95 -10.22 O 16.72 -9.52 O 11.88 -9.52 C:4 16.72 -12.32 C:7 13.10 -10.22 C:101 19.17 -12.32 C:9 15.51 -10.22 C:10 15.51 -11.62 C:3 17.95 -11.62 C:7001 11.88 -8.12 1 5 3 2 23 1 3 23 1 4 17 2 5 23 1 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 12 1 11 18 2 12 21 2 13 18 1 13 20 2 14 15 1 14 22 1 15 20 1 16 18 1 16 23 1 17 21 1 17 22 1 19 22 1 20 21 1', '23 25 C 14.31 -8.12 C 11.88 -6.72 C 10.67 -8.82 O 16.72 -13.72 C 13.10 -7.42 C 21.59 -13.72 C 21.59 -12.32 C 20.38 -14.42 C 20.38 -11.62 C 19.17 -13.72 C 13.10 -11.62 C 14.31 -12.32 C 14.31 -9.52 C 17.95 -10.22 O 16.72 -9.52 O 11.88 -9.52 C 16.72 -12.32 C 13.10 -10.22 C 19.17 -12.32 C 15.51 -10.22 C 15.51 -11.62 C 17.95 -11.62 C 11.88 -8.12 1 5 3 2 23 1 3 23 1 4 17 2 5 23 1 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 12 1 11 18 2 12 21 2 13 18 1 13 20 2 14 15 1 14 22 1 15 20 1 16 18 1 16 23 1 17 21 1 17 22 1 19 22 1 20 21 1', '23 25 C 14.31 -8.12 C 11.88 -6.72 C 10.67 -8.82 O 16.72 -13.72 C 13.10 -7.42 C:128 21.59 -13.72 C:129 21.59 -12.32 C:129 20.38 -14.42 C:128 20.38 -11.62 C:128 19.17 -13.72 C:114 13.10 -11.62 C:129 14.31 -12.32 C:106 14.31 -9.52 C:72 17.95 -10.22 O 16.72 -9.52 O 11.88 -9.52 C:191 16.72 -12.32 C:164 13.10 -10.22 C:135 19.17 -12.32 C:163 15.51 -10.22 C:116 15.51 -11.62 C:52 17.95 -11.62 C:56 11.88 -8.12 1 5 3 2 23 1 3 23 1 4 17 2 5 23 1 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 12 1 11 18 2 12 21 2 13 18 1 13 20 2 14 15 1 14 22 1 15 20 1 16 18 1 16 23 1 17 21 1 17 22 1 19 22 1 20 21 1', 'C20H18O3', 306.212, 'C', '4_21', 2907, '', '', '3', 1, NULL, NULL),
(11124, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccccc1)coc2c3', '[CH3:56]O[c:164]3[cH:114][cH:128][c:118]2[c:175](=O)[c:125]([c:132]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[cH:152]o[c:158]2[cH:100]3', '19 21 C:7001 11.29 -7.42 O 16.12 -13.01 C:104 20.96 -13.01 C:105 19.74 -13.71 C:103 20.96 -11.62 C:106 18.48 -13.01 C:102 19.74 -10.92 C:6 12.50 -10.92 C:5 13.71 -11.62 C:2 17.34 -9.52 C:8 13.71 -8.82 O 11.29 -8.82 O 16.12 -8.82 C:7 12.50 -9.52 C:101 18.48 -11.62 C:3 17.34 -10.92 C:4 16.12 -11.62 C:9 14.91 -9.52 C:10 14.91 -10.92 1 12 1 2 17 2 3 4 2 3 5 1 4 6 1 5 7 2 6 15 2 7 15 1 8 9 1 8 14 2 9 19 2 10 13 1 10 16 2 11 14 1 11 18 2 12 14 1 13 18 1 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 C 11.29 -7.42 O 16.12 -13.01 C 20.96 -13.01 C 19.74 -13.71 C 20.96 -11.62 C 18.48 -13.01 C 19.74 -10.92 C 12.50 -10.92 C 13.71 -11.62 C 17.34 -9.52 C 13.71 -8.82 O 11.29 -8.82 O 16.12 -8.82 C 12.50 -9.52 C 18.48 -11.62 C 17.34 -10.92 C 16.12 -11.62 C 14.91 -9.52 C 14.91 -10.92 1 12 1 2 17 2 3 4 2 3 5 1 4 6 1 5 7 2 6 15 2 7 15 1 8 9 1 8 14 2 9 19 2 10 13 1 10 16 2 11 14 1 11 18 2 12 14 1 13 18 1 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 C:56 11.29 -7.42 O 16.12 -13.01 C:128 20.96 -13.01 C:129 19.74 -13.71 C:129 20.96 -11.62 C:128 18.48 -13.01 C:128 19.74 -10.92 C:114 12.50 -10.92 C:128 13.71 -11.62 C:152 17.34 -9.52 C:100 13.71 -8.82 O 11.29 -8.82 O 16.12 -8.82 C:164 12.50 -9.52 C:132 18.48 -11.62 C:125 17.34 -10.92 C:175 16.12 -11.62 C:158 14.91 -9.52 C:118 14.91 -10.92 1 12 1 2 17 2 3 4 2 3 5 1 4 6 1 5 7 2 6 15 2 7 15 1 8 9 1 8 14 2 9 19 2 10 13 1 10 16 2 11 14 1 11 18 2 12 14 1 13 18 1 15 16 1 16 17 1 17 19 1 18 19 1', 'C16H12O3', 252.169, 'C', '4_39', 2908, '', '', '3', 1, NULL, NULL),
(11125, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccccc1)coc2c3', '[CH3:56]O[c:164]3[cH:114][cH:128][c:118]2[c:175](=O)[c:125]([c:132]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[cH:152]o[c:158]2[cH:100]3', '19 21 C:7001 11.29 -7.42 O 16.12 -13.01 C:104 20.96 -13.01 C:105 19.74 -13.71 C:103 20.96 -11.62 C:106 18.48 -13.01 C:102 19.74 -10.92 C:6 12.50 -10.92 C:5 13.71 -11.62 C:2 17.34 -9.52 C:8 13.71 -8.82 O 11.29 -8.82 O 16.12 -8.82 C:7 12.50 -9.52 C:101 18.48 -11.62 C:3 17.34 -10.92 C:4 16.12 -11.62 C:9 14.91 -9.52 C:10 14.91 -10.92 1 12 1 2 17 2 3 4 2 3 5 1 4 6 1 5 7 2 6 15 2 7 15 1 8 9 1 8 14 2 9 19 2 10 13 1 10 16 2 11 14 1 11 18 2 12 14 1 13 18 1 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 C 11.29 -7.42 O 16.12 -13.01 C 20.96 -13.01 C 19.74 -13.71 C 20.96 -11.62 C 18.48 -13.01 C 19.74 -10.92 C 12.50 -10.92 C 13.71 -11.62 C 17.34 -9.52 C 13.71 -8.82 O 11.29 -8.82 O 16.12 -8.82 C 12.50 -9.52 C 18.48 -11.62 C 17.34 -10.92 C 16.12 -11.62 C 14.91 -9.52 C 14.91 -10.92 1 12 1 2 17 2 3 4 2 3 5 1 4 6 1 5 7 2 6 15 2 7 15 1 8 9 1 8 14 2 9 19 2 10 13 1 10 16 2 11 14 1 11 18 2 12 14 1 13 18 1 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 C:56 11.29 -7.42 O 16.12 -13.01 C:128 20.96 -13.01 C:129 19.74 -13.71 C:129 20.96 -11.62 C:128 18.48 -13.01 C:128 19.74 -10.92 C:114 12.50 -10.92 C:128 13.71 -11.62 C:152 17.34 -9.52 C:100 13.71 -8.82 O 11.29 -8.82 O 16.12 -8.82 C:164 12.50 -9.52 C:132 18.48 -11.62 C:125 17.34 -10.92 C:175 16.12 -11.62 C:158 14.91 -9.52 C:118 14.91 -10.92 1 12 1 2 17 2 3 4 2 3 5 1 4 6 1 5 7 2 6 15 2 7 15 1 8 9 1 8 14 2 9 19 2 10 13 1 10 16 2 11 14 1 11 18 2 12 14 1 13 18 1 15 16 1 16 17 1 17 19 1 18 19 1', 'C16H12O3', 252.169, 'D', '4_39', 2909, '', '', '3', 1, NULL, NULL),
(11126, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:2]o[c:9]2[c:8]3O[CH3:8001]', 'COc3ccc2c(=O)c(c1ccccc1)coc2c3OC', '[CH3:56]O[c:156]3[cH:111][cH:121][c:119]2[c:175](=O)[c:124]([c:132]1[cH:129][cH:128][cH:128][cH:128][cH:129]1)[cH:154]o[c:150]2[c:136]3O[CH3:61]', '21 23 C:7001 11.28 -7.77 C:8001 14.90 -7.08 O 16.11 -13.38 C:104 20.97 -13.38 C:105 19.75 -14.08 C:103 20.97 -11.99 C:106 18.54 -13.38 C:102 19.75 -11.29 C:6 12.49 -11.29 C:5 13.69 -11.99 C:2 17.33 -9.88 O 11.28 -9.17 O 13.69 -7.77 O 16.11 -9.17 C:101 18.54 -11.99 C:7 12.49 -9.88 C:3 17.33 -11.29 C:8 13.69 -9.17 C:4 16.11 -11.99 C:10 14.90 -11.29 C:9 14.90 -9.88 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 10 1 9 16 2 10 20 2 11 14 1 11 17 2 12 16 1 13 18 1 14 21 1 15 17 1 16 18 1 17 19 1 18 21 2 19 20 1 20 21 1', '21 23 C 11.28 -7.77 C 14.90 -7.08 O 16.11 -13.38 C 20.97 -13.38 C 19.75 -14.08 C 20.97 -11.99 C 18.54 -13.38 C 19.75 -11.29 C 12.49 -11.29 C 13.69 -11.99 C 17.33 -9.88 O 11.28 -9.17 O 13.69 -7.77 O 16.11 -9.17 C 18.54 -11.99 C 12.49 -9.88 C 17.33 -11.29 C 13.69 -9.17 C 16.11 -11.99 C 14.90 -11.29 C 14.90 -9.88 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 10 1 9 16 2 10 20 2 11 14 1 11 17 2 12 16 1 13 18 1 14 21 1 15 17 1 16 18 1 17 19 1 18 21 2 19 20 1 20 21 1', '21 23 C:56 11.28 -7.77 C:61 14.90 -7.08 O 16.11 -13.38 C:128 20.97 -13.38 C:128 19.75 -14.08 C:128 20.97 -11.99 C:129 18.54 -13.38 C:129 19.75 -11.29 C:111 12.49 -11.29 C:121 13.69 -11.99 C:154 17.33 -9.88 O 11.28 -9.17 O 13.69 -7.77 O 16.11 -9.17 C:132 18.54 -11.99 C:156 12.49 -9.88 C:124 17.33 -11.29 C:136 13.69 -9.17 C:175 16.11 -11.99 C:119 14.90 -11.29 C:150 14.90 -9.88 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 10 1 9 16 2 10 20 2 11 14 1 11 17 2 12 16 1 13 18 1 14 21 1 15 17 1 16 18 1 17 19 1 18 21 2 19 20 1 20 21 1', 'C17H14O4', 282.18, 'C+D', '4_45', 2910, '', '', '3', 1, NULL, NULL),
(11127, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[c:6](O)[cH:5][c:10]23', 'O=c2c(c1ccccc1)coc3cc(O)c(O)cc23', 'O=[c:175]2[c:123]([c:133]1[cH:129][cH:128][cH:128][cH:128][cH:129]1)[cH:153]o[c:151]3[cH:103][c:152](O)[c:145](O)[cH:108][c:117]23', '19 21 O 16.14 -12.34 O 11.30 -8.14 O 11.30 -10.97 C:104 20.99 -12.34 C:105 19.77 -13.04 C:103 20.99 -10.97 C:106 18.56 -12.34 C:102 19.77 -10.26 C:2 17.35 -8.85 C:8 13.72 -8.14 C:5 13.72 -10.97 O 16.14 -8.14 C:7 12.51 -8.85 C:6 12.51 -10.26 C:101 18.56 -10.97 C:3 17.35 -10.26 C:4 16.14 -10.97 C:9 14.93 -8.85 C:10 14.93 -10.26 1 17 2 2 13 1 3 14 1 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 12 1 9 16 2 10 13 1 10 18 2 11 14 1 11 19 2 12 18 1 13 14 2 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 O 16.14 -12.34 O 11.30 -8.14 O 11.30 -10.97 C 20.99 -12.34 C 19.77 -13.04 C 20.99 -10.97 C 18.56 -12.34 C 19.77 -10.26 C 17.35 -8.85 C 13.72 -8.14 C 13.72 -10.97 O 16.14 -8.14 C 12.51 -8.85 C 12.51 -10.26 C 18.56 -10.97 C 17.35 -10.26 C 16.14 -10.97 C 14.93 -8.85 C 14.93 -10.26 1 17 2 2 13 1 3 14 1 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 12 1 9 16 2 10 13 1 10 18 2 11 14 1 11 19 2 12 18 1 13 14 2 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 O 16.14 -12.34 O 11.30 -8.14 O 11.30 -10.97 C:128 20.99 -12.34 C:128 19.77 -13.04 C:128 20.99 -10.97 C:129 18.56 -12.34 C:129 19.77 -10.26 C:153 17.35 -8.85 C:103 13.72 -8.14 C:108 13.72 -10.97 O 16.14 -8.14 C:152 12.51 -8.85 C:145 12.51 -10.26 C:133 18.56 -10.97 C:123 17.35 -10.26 C:175 16.14 -10.97 C:151 14.93 -8.85 C:117 14.93 -10.26 1 17 2 2 13 1 3 14 1 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 12 1 9 16 2 10 13 1 10 18 2 11 14 1 11 19 2 12 18 1 13 14 2 15 16 1 16 17 1 17 19 1 18 19 1', 'C15H10O4', 254.158, 'C+D', '4_41', 2910, '', '', '3', 1, NULL, NULL),
(11128, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[c:4](=O)[c:10]2[cH:5][c:6]3O', 'COc3cc2occ(c1ccccc1)c(=O)c2cc3O', '[CH3:56]O[c:154]3[cH:100][c:151]2o[cH:153][c:123]([c:133]1[cH:129][cH:128][cH:128][cH:128][cH:129]1)[c:174](=O)[c:118]2[cH:108][c:145]3O', '20 22 C:7001 11.27 -7.43 O 16.11 -13.04 O 11.27 -11.66 C:104 20.96 -13.04 C:103 20.96 -11.65 C:105 19.74 -13.74 C:102 19.74 -10.95 C:106 18.53 -13.04 C:2 17.33 -9.54 C:5 13.69 -11.65 C:8 13.69 -8.84 O 11.27 -8.83 O 16.11 -8.84 C:6 12.48 -10.95 C:101 18.53 -11.65 C:7 12.48 -9.54 C:3 17.33 -10.95 C:4 16.11 -11.65 C:9 14.90 -9.54 C:10 14.90 -10.95 1 12 1 2 18 2 3 14 1 4 5 1 4 6 2 5 7 2 6 8 1 7 15 1 8 15 2 9 13 1 9 17 2 10 14 1 10 20 2 11 16 1 11 19 2 12 16 1 13 19 1 14 16 2 15 17 1 17 18 1 18 20 1 19 20 1', '20 22 C 11.27 -7.43 O 16.11 -13.04 O 11.27 -11.66 C 20.96 -13.04 C 20.96 -11.65 C 19.74 -13.74 C 19.74 -10.95 C 18.53 -13.04 C 17.33 -9.54 C 13.69 -11.65 C 13.69 -8.84 O 11.27 -8.83 O 16.11 -8.84 C 12.48 -10.95 C 18.53 -11.65 C 12.48 -9.54 C 17.33 -10.95 C 16.11 -11.65 C 14.90 -9.54 C 14.90 -10.95 1 12 1 2 18 2 3 14 1 4 5 1 4 6 2 5 7 2 6 8 1 7 15 1 8 15 2 9 13 1 9 17 2 10 14 1 10 20 2 11 16 1 11 19 2 12 16 1 13 19 1 14 16 2 15 17 1 17 18 1 18 20 1 19 20 1', '20 22 C:56 11.27 -7.43 O 16.11 -13.04 O 11.27 -11.66 C:128 20.96 -13.04 C:128 20.96 -11.65 C:128 19.74 -13.74 C:129 19.74 -10.95 C:129 18.53 -13.04 C:153 17.33 -9.54 C:108 13.69 -11.65 C:100 13.69 -8.84 O 11.27 -8.83 O 16.11 -8.84 C:145 12.48 -10.95 C:133 18.53 -11.65 C:154 12.48 -9.54 C:123 17.33 -10.95 C:174 16.11 -11.65 C:151 14.90 -9.54 C:118 14.90 -10.95 1 12 1 2 18 2 3 14 1 4 5 1 4 6 2 5 7 2 6 8 1 7 15 1 8 15 2 9 13 1 9 17 2 10 14 1 10 20 2 11 16 1 11 19 2 12 16 1 13 19 1 14 16 2 15 17 1 17 18 1 18 20 1 19 20 1', 'C16H12O4', 268.169, 'C+D', '4_42', 2910, '', '', '3', 1, NULL, NULL),
(11129, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6001]O[c:6]3[cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:2]o[c:9]2[cH:8][c:7]3O', 'COc3cc2c(=O)c(c1ccccc1)coc2cc3O', '[CH3:56]O[c:147]3[cH:105][c:117]2[c:174](=O)[c:123]([c:133]1[cH:129][cH:128][cH:128][cH:128][cH:129]1)[cH:153]o[c:152]2[cH:103][c:153]3O', '20 22 C:6001 10.67 -10.25 O 16.72 -12.32 O 11.89 -8.11 C:104 21.59 -12.32 C:105 20.37 -13.01 C:103 21.59 -10.93 C:106 19.16 -12.32 C:102 20.37 -10.25 C:2 17.94 -8.82 C:8 14.30 -8.11 C:5 14.30 -10.94 O 11.89 -10.94 O 16.72 -8.11 C:7 13.09 -8.82 C:101 19.16 -10.94 C:6 13.09 -10.23 C:3 17.94 -10.23 C:4 16.72 -10.94 C:9 15.51 -8.82 C:10 15.51 -10.23 1 12 1 2 18 2 3 14 1 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 13 1 9 17 2 10 14 1 10 19 2 11 16 1 11 20 2 12 16 1 13 19 1 14 16 2 15 17 1 17 18 1 18 20 1 19 20 1', '20 22 C 10.67 -10.25 O 16.72 -12.32 O 11.89 -8.11 C 21.59 -12.32 C 20.37 -13.01 C 21.59 -10.93 C 19.16 -12.32 C 20.37 -10.25 C 17.94 -8.82 C 14.30 -8.11 C 14.30 -10.94 O 11.89 -10.94 O 16.72 -8.11 C 13.09 -8.82 C 19.16 -10.94 C 13.09 -10.23 C 17.94 -10.23 C 16.72 -10.94 C 15.51 -8.82 C 15.51 -10.23 1 12 1 2 18 2 3 14 1 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 13 1 9 17 2 10 14 1 10 19 2 11 16 1 11 20 2 12 16 1 13 19 1 14 16 2 15 17 1 17 18 1 18 20 1 19 20 1', '20 22 C:56 10.67 -10.25 O 16.72 -12.32 O 11.89 -8.11 C:128 21.59 -12.32 C:128 20.37 -13.01 C:128 21.59 -10.93 C:129 19.16 -12.32 C:129 20.37 -10.25 C:153 17.94 -8.82 C:103 14.30 -8.11 C:105 14.30 -10.94 O 11.89 -10.94 O 16.72 -8.11 C:153 13.09 -8.82 C:133 19.16 -10.94 C:147 13.09 -10.23 C:123 17.94 -10.23 C:174 16.72 -10.94 C:152 15.51 -8.82 C:117 15.51 -10.23 1 12 1 2 18 2 3 14 1 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 13 1 9 17 2 10 14 1 10 19 2 11 16 1 11 20 2 12 16 1 13 19 1 14 16 2 15 17 1 17 18 1 18 20 1 19 20 1', 'C16H12O4', 268.169, 'C+D', '4_43', 2910, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11130, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[c:4](=O)[c:10]2[cH:5][c:6]3O[CH3:6001]', 'COc3cc2occ(c1ccccc1)c(=O)c2cc3OC', '[CH3:56]O[c:154]3[cH:100][c:152]2o[cH:153][c:124]([c:132]1[cH:129][cH:128][cH:128][cH:128][cH:129]1)[c:174](=O)[c:117]2[cH:104][c:148]3O[CH3:56]', '21 23 C:7001 11.88 -7.42 C:6001 10.66 -10.97 O 16.71 -13.03 C:104 21.57 -13.03 C:105 20.35 -13.72 C:103 21.57 -11.66 C:106 19.13 -13.03 C:102 20.35 -10.97 C:2 17.92 -9.53 C:8 14.29 -8.82 C:5 14.29 -11.66 O 11.88 -8.82 O 11.88 -11.66 O 16.71 -8.82 C:101 19.13 -11.66 C:7 13.08 -9.53 C:6 13.08 -10.97 C:3 17.92 -10.97 C:4 16.71 -11.66 C:9 15.50 -9.53 C:10 15.50 -10.97 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 14 1 9 18 2 10 16 1 10 20 2 11 17 1 11 21 2 12 16 1 13 17 1 14 20 1 15 18 1 16 17 2 18 19 1 19 21 1 20 21 1', '21 23 C 11.88 -7.42 C 10.66 -10.97 O 16.71 -13.03 C 21.57 -13.03 C 20.35 -13.72 C 21.57 -11.66 C 19.13 -13.03 C 20.35 -10.97 C 17.92 -9.53 C 14.29 -8.82 C 14.29 -11.66 O 11.88 -8.82 O 11.88 -11.66 O 16.71 -8.82 C 19.13 -11.66 C 13.08 -9.53 C 13.08 -10.97 C 17.92 -10.97 C 16.71 -11.66 C 15.50 -9.53 C 15.50 -10.97 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 14 1 9 18 2 10 16 1 10 20 2 11 17 1 11 21 2 12 16 1 13 17 1 14 20 1 15 18 1 16 17 2 18 19 1 19 21 1 20 21 1', '21 23 C:56 11.88 -7.42 C:56 10.66 -10.97 O 16.71 -13.03 C:128 21.57 -13.03 C:128 20.35 -13.72 C:128 21.57 -11.66 C:129 19.13 -13.03 C:129 20.35 -10.97 C:153 17.92 -9.53 C:100 14.29 -8.82 C:104 14.29 -11.66 O 11.88 -8.82 O 11.88 -11.66 O 16.71 -8.82 C:132 19.13 -11.66 C:154 13.08 -9.53 C:148 13.08 -10.97 C:124 17.92 -10.97 C:174 16.71 -11.66 C:152 15.50 -9.53 C:117 15.50 -10.97 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 8 2 7 15 2 8 15 1 9 14 1 9 18 2 10 16 1 10 20 2 11 17 1 11 21 2 12 16 1 13 17 1 14 20 1 15 18 1 16 17 2 18 19 1 19 21 1 20 21 1', 'C17H14O4', 282.18, 'C+D', '4_44', 2910, '', '', '3', 1, NULL, NULL),
(11131, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccccc1)coc3cc(O)cc(O)c23', 'O=[c:181]2[c:124]([c:132]1[cH:130][cH:129][cH:129][cH:129][cH:130]1)[cH:155]o[c:159]3[cH:95][c:165](O)[cH:100][c:164](O)[c:106]23', '19 21 O 16.14 -12.35 O 11.30 -8.15 O 13.72 -12.35 C:104 20.99 -12.35 C:103 20.99 -10.95 C:105 19.78 -13.05 C:102 19.78 -10.26 C:106 18.57 -12.35 C:2 17.36 -8.86 C:6 12.51 -10.26 C:8 13.72 -8.15 O 16.14 -8.15 C:7 12.51 -8.86 C:5 13.72 -10.95 C:101 18.57 -10.95 C:3 17.36 -10.26 C:4 16.14 -10.95 C:9 14.93 -8.86 C:10 14.93 -10.26 1 17 2 2 13 1 3 14 1 4 5 1 4 6 2 5 7 2 6 8 1 7 15 1 8 15 2 9 12 1 9 16 2 10 13 2 10 14 1 11 13 1 11 18 2 12 18 1 14 19 2 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 O 16.14 -12.35 O 11.30 -8.15 O 13.72 -12.35 C 20.99 -12.35 C 20.99 -10.95 C 19.78 -13.05 C 19.78 -10.26 C 18.57 -12.35 C 17.36 -8.86 C 12.51 -10.26 C 13.72 -8.15 O 16.14 -8.15 C 12.51 -8.86 C 13.72 -10.95 C 18.57 -10.95 C 17.36 -10.26 C 16.14 -10.95 C 14.93 -8.86 C 14.93 -10.26 1 17 2 2 13 1 3 14 1 4 5 1 4 6 2 5 7 2 6 8 1 7 15 1 8 15 2 9 12 1 9 16 2 10 13 2 10 14 1 11 13 1 11 18 2 12 18 1 14 19 2 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 O 16.14 -12.35 O 11.30 -8.15 O 13.72 -12.35 C:129 20.99 -12.35 C:129 20.99 -10.95 C:129 19.78 -13.05 C:130 19.78 -10.26 C:130 18.57 -12.35 C:155 17.36 -8.86 C:100 12.51 -10.26 C:95 13.72 -8.15 O 16.14 -8.15 C:165 12.51 -8.86 C:164 13.72 -10.95 C:132 18.57 -10.95 C:124 17.36 -10.26 C:181 16.14 -10.95 C:159 14.93 -8.86 C:106 14.93 -10.26 1 17 2 2 13 1 3 14 1 4 5 1 4 6 2 5 7 2 6 8 1 7 15 1 8 15 2 9 12 1 9 16 2 10 13 2 10 14 1 11 13 1 11 18 2 12 18 1 14 19 2 15 16 1 16 17 1 17 19 1 18 19 1', 'C15H10O4', 254.158, 'A', '4_40', 2911, '', '', '3', 1, NULL, NULL),
(11132, 'Genistein', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(O)cc1)coc3cc(O)cc(O)c23', 'O=[c:181]2[c:124]([c:123]1[cH:131][cH:116][c:158](O)[cH:116][cH:131]1)[cH:154]o[c:159]3[cH:94][c:165](O)[cH:100][c:164](O)[c:106]23', '20 22 O 15.48 -12.32 O 21.55 -13.02 O 10.66 -8.11 O 13.07 -12.32 C:103 20.34 -10.92 C:105 19.12 -13.02 C:102 19.12 -10.22 C:106 17.91 -12.32 C:2 16.70 -8.82 C:6 11.87 -10.22 C:8 13.07 -8.11 O 15.48 -8.11 C:104 20.34 -12.32 C:7 11.87 -8.82 C:5 13.07 -10.92 C:101 17.91 -10.92 C:3 16.70 -10.22 C:4 15.48 -10.92 C:9 14.27 -8.82 C:10 14.27 -10.22 1 18 2 2 13 1 3 14 1 4 15 1 5 7 2 5 13 1 6 8 1 6 13 2 7 16 1 8 16 2 9 12 1 9 17 2 10 14 2 10 15 1 11 14 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.48 -12.32 O 21.55 -13.02 O 10.66 -8.11 O 13.07 -12.32 C 20.34 -10.92 C 19.12 -13.02 C 19.12 -10.22 C 17.91 -12.32 C 16.70 -8.82 C 11.87 -10.22 C 13.07 -8.11 O 15.48 -8.11 C 20.34 -12.32 C 11.87 -8.82 C 13.07 -10.92 C 17.91 -10.92 C 16.70 -10.22 C 15.48 -10.92 C 14.27 -8.82 C 14.27 -10.22 1 18 2 2 13 1 3 14 1 4 15 1 5 7 2 5 13 1 6 8 1 6 13 2 7 16 1 8 16 2 9 12 1 9 17 2 10 14 2 10 15 1 11 14 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.48 -12.32 O 21.55 -13.02 O 10.66 -8.11 O 13.07 -12.32 C:116 20.34 -10.92 C:116 19.12 -13.02 C:131 19.12 -10.22 C:131 17.91 -12.32 C:154 16.70 -8.82 C:100 11.87 -10.22 C:94 13.07 -8.11 O 15.48 -8.11 C:158 20.34 -12.32 C:165 11.87 -8.82 C:164 13.07 -10.92 C:123 17.91 -10.92 C:124 16.70 -10.22 C:181 15.48 -10.92 C:159 14.27 -8.82 C:106 14.27 -10.22 1 18 2 2 13 1 3 14 1 4 15 1 5 7 2 5 13 1 6 8 1 6 13 2 7 16 1 8 16 2 9 12 1 9 17 2 10 14 2 10 15 1 11 14 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', 'C15H10O5', 270.158, 'A', '4_59', 2899, '', '', '3', 1, NULL, NULL),
(11133, 'Biochanin A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1cc(O)cc(O)c1c2=O)cc3', '[CH3:56]O[c:162]3[cH:115][cH:131][c:124]([c:124]2[cH:155]o[c:159]1[cH:95][c:165](O)[cH:100][c:164](O)[c:106]1[c:182]2=O)[cH:131][cH:115]3', '21 23 C:104001 21.56 -13.74 O 15.50 -11.64 O 10.65 -7.44 O 13.07 -11.64 C:105 19.14 -12.34 C:103 20.36 -10.24 C:106 17.93 -11.64 C:102 19.14 -9.54 C:2 16.72 -8.15 C:6 11.86 -9.54 C:8 13.07 -7.44 O 21.56 -12.34 O 15.50 -7.44 C:7 11.86 -8.15 C:104 20.36 -11.64 C:5 13.07 -10.24 C:101 17.93 -10.24 C:3 16.72 -9.54 C:4 15.50 -10.24 C:9 14.28 -8.15 C:10 14.28 -9.54 1 12 1 2 19 2 3 14 1 4 16 1 5 7 1 5 15 2 6 8 2 6 15 1 7 17 2 8 17 1 9 13 1 9 18 2 10 14 2 10 16 1 11 14 1 11 20 2 12 15 1 13 20 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 21.56 -13.74 O 15.50 -11.64 O 10.65 -7.44 O 13.07 -11.64 C 19.14 -12.34 C 20.36 -10.24 C 17.93 -11.64 C 19.14 -9.54 C 16.72 -8.15 C 11.86 -9.54 C 13.07 -7.44 O 21.56 -12.34 O 15.50 -7.44 C 11.86 -8.15 C 20.36 -11.64 C 13.07 -10.24 C 17.93 -10.24 C 16.72 -9.54 C 15.50 -10.24 C 14.28 -8.15 C 14.28 -9.54 1 12 1 2 19 2 3 14 1 4 16 1 5 7 1 5 15 2 6 8 2 6 15 1 7 17 2 8 17 1 9 13 1 9 18 2 10 14 2 10 16 1 11 14 1 11 20 2 12 15 1 13 20 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:56 21.56 -13.74 O 15.50 -11.64 O 10.65 -7.44 O 13.07 -11.64 C:115 19.14 -12.34 C:115 20.36 -10.24 C:131 17.93 -11.64 C:131 19.14 -9.54 C:155 16.72 -8.15 C:100 11.86 -9.54 C:95 13.07 -7.44 O 21.56 -12.34 O 15.50 -7.44 C:165 11.86 -8.15 C:162 20.36 -11.64 C:164 13.07 -10.24 C:124 17.93 -10.24 C:124 16.72 -9.54 C:182 15.50 -10.24 C:159 14.28 -8.15 C:106 14.28 -9.54 1 12 1 2 19 2 3 14 1 4 16 1 5 7 1 5 15 2 6 8 2 6 15 1 7 17 2 8 17 1 9 13 1 9 18 2 10 14 2 10 16 1 11 14 1 11 20 2 12 15 1 13 20 1 16 21 2 17 18 1 18 19 1 19 21 1 20 21 1', 'C16H12O5', 284.168, 'A', '4_61', 2911, '', '', '3', 1, NULL, NULL),
(11134, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:102][cH:103][c:104](F)[cH:105][cH:106]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(F)cc1)coc3cc(O)cc(O)c23', 'O=[c:181]2[c:123]([c:128]1[cH:132][cH:116][c:168](F)[cH:116][cH:132]1)[cH:155]o[c:159]3[cH:95][c:165](O)[cH:100][c:164](O)[c:106]23', '20 22 O 15.50 -12.32 O 10.66 -8.11 O 13.08 -12.32 F 21.57 -13.02 C:103 20.36 -10.92 C:105 19.14 -13.02 C:102 19.14 -10.22 C:106 17.93 -12.32 C:2 16.72 -8.82 C:6 11.87 -10.22 C:8 13.08 -8.11 O 15.50 -8.11 C:7 11.87 -8.82 C:104 20.36 -12.32 C:5 13.08 -10.92 C:101 17.93 -10.92 C:3 16.72 -10.22 C:4 15.50 -10.92 C:9 14.29 -8.82 C:10 14.29 -10.22 1 18 2 2 13 1 3 15 1 4 14 1 5 7 2 5 14 1 6 8 1 6 14 2 7 16 1 8 16 2 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.50 -12.32 O 10.66 -8.11 O 13.08 -12.32 F 21.57 -13.02 C 20.36 -10.92 C 19.14 -13.02 C 19.14 -10.22 C 17.93 -12.32 C 16.72 -8.82 C 11.87 -10.22 C 13.08 -8.11 O 15.50 -8.11 C 11.87 -8.82 C 20.36 -12.32 C 13.08 -10.92 C 17.93 -10.92 C 16.72 -10.22 C 15.50 -10.92 C 14.29 -8.82 C 14.29 -10.22 1 18 2 2 13 1 3 15 1 4 14 1 5 7 2 5 14 1 6 8 1 6 14 2 7 16 1 8 16 2 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.50 -12.32 O 10.66 -8.11 O 13.08 -12.32 F 21.57 -13.02 C:116 20.36 -10.92 C:116 19.14 -13.02 C:132 19.14 -10.22 C:132 17.93 -12.32 C:155 16.72 -8.82 C:100 11.87 -10.22 C:95 13.08 -8.11 O 15.50 -8.11 C:165 11.87 -8.82 C:168 20.36 -12.32 C:164 13.08 -10.92 C:128 17.93 -10.92 C:123 16.72 -10.22 C:181 15.50 -10.92 C:159 14.29 -8.82 C:106 14.29 -10.22 1 18 2 2 13 1 3 15 1 4 14 1 5 7 2 5 14 1 6 8 1 6 14 2 7 16 1 8 16 2 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', 'C15H9FO4', 272.156, 'A', '4_65', 2911, '', '', '3', 1, NULL, NULL),
(11135, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](Cl)[cH:103][cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(Cl)cc1)coc3cc(O)cc(O)c23', 'O=[c:181]2[c:123]([c:131]1[cH:132][cH:129][c:134](Cl)[cH:129][cH:132]1)[cH:155]o[c:159]3[cH:95][c:165](O)[cH:100][c:164](O)[c:106]23', '20 22 O 15.50 -12.32 O 10.66 -8.11 O 13.08 -12.32 Cl 21.57 -13.02 C:105 19.14 -13.02 C:103 20.36 -10.92 C:106 17.93 -12.32 C:102 19.14 -10.22 C:2 16.72 -8.82 C:6 11.87 -10.22 C:8 13.08 -8.11 O 15.50 -8.11 C:7 11.87 -8.82 C:104 20.36 -12.32 C:5 13.08 -10.92 C:101 17.93 -10.92 C:3 16.72 -10.22 C:4 15.50 -10.92 C:9 14.29 -8.82 C:10 14.29 -10.22 1 18 2 2 13 1 3 15 1 4 14 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.50 -12.32 O 10.66 -8.11 O 13.08 -12.32 Cl 21.57 -13.02 C 19.14 -13.02 C 20.36 -10.92 C 17.93 -12.32 C 19.14 -10.22 C 16.72 -8.82 C 11.87 -10.22 C 13.08 -8.11 O 15.50 -8.11 C 11.87 -8.82 C 20.36 -12.32 C 13.08 -10.92 C 17.93 -10.92 C 16.72 -10.22 C 15.50 -10.92 C 14.29 -8.82 C 14.29 -10.22 1 18 2 2 13 1 3 15 1 4 14 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.50 -12.32 O 10.66 -8.11 O 13.08 -12.32 Cl 21.57 -13.02 C:129 19.14 -13.02 C:129 20.36 -10.92 C:132 17.93 -12.32 C:132 19.14 -10.22 C:155 16.72 -8.82 C:100 11.87 -10.22 C:95 13.08 -8.11 O 15.50 -8.11 C:165 11.87 -8.82 C:134 20.36 -12.32 C:164 13.08 -10.92 C:131 17.93 -10.92 C:123 16.72 -10.22 C:181 15.50 -10.92 C:159 14.29 -8.82 C:106 14.29 -10.22 1 18 2 2 13 1 3 15 1 4 14 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', 'C15H9ClO4', 288.611, 'A', '4_66', 2911, '', '', '3', 1, NULL, NULL),
(11136, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](Br)[cH:103][cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(Br)cc1)coc3cc(O)cc(O)c23', 'O=[c:181]2[c:123]([c:131]1[cH:132][cH:132][c:123](Br)[cH:132][cH:132]1)[cH:155]o[c:159]3[cH:95][c:165](O)[cH:100][c:164](O)[c:106]23', '20 22 O 15.49 -12.36 O 10.65 -8.16 O 13.07 -12.36 Br 21.55 -13.06 C:105 19.12 -13.06 C:103 20.34 -10.97 C:106 17.91 -12.36 C:102 19.12 -10.27 C:2 16.70 -8.87 C:6 11.86 -10.27 C:8 13.07 -8.16 O 15.49 -8.16 C:7 11.86 -8.87 C:104 20.34 -12.36 C:5 13.07 -10.97 C:101 17.91 -10.97 C:3 16.70 -10.27 C:4 15.49 -10.97 C:9 14.28 -8.87 C:10 14.28 -10.27 1 18 2 2 13 1 3 15 1 4 14 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.49 -12.36 O 10.65 -8.16 O 13.07 -12.36 Br 21.55 -13.06 C 19.12 -13.06 C 20.34 -10.97 C 17.91 -12.36 C 19.12 -10.27 C 16.70 -8.87 C 11.86 -10.27 C 13.07 -8.16 O 15.49 -8.16 C 11.86 -8.87 C 20.34 -12.36 C 13.07 -10.97 C 17.91 -10.97 C 16.70 -10.27 C 15.49 -10.97 C 14.28 -8.87 C 14.28 -10.27 1 18 2 2 13 1 3 15 1 4 14 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.49 -12.36 O 10.65 -8.16 O 13.07 -12.36 Br 21.55 -13.06 C:132 19.12 -13.06 C:132 20.34 -10.97 C:132 17.91 -12.36 C:132 19.12 -10.27 C:155 16.70 -8.87 C:100 11.86 -10.27 C:95 13.07 -8.16 O 15.49 -8.16 C:165 11.86 -8.87 C:123 20.34 -12.36 C:164 13.07 -10.97 C:131 17.91 -10.97 C:123 16.70 -10.27 C:181 15.49 -10.97 C:159 14.28 -8.87 C:106 14.28 -10.27 1 18 2 2 13 1 3 15 1 4 14 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 12 1 9 17 2 10 13 2 10 15 1 11 13 1 11 19 2 12 19 1 15 20 2 16 17 1 17 18 1 18 20 1 19 20 1', 'C15H9BrO4', 333.062, 'A', '4_67', 2911, '', '', '3', 1, NULL, NULL),
(11137, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]3[c:3]([c:101]2[cH:106][cH:105][c:104]([c:104001]1[cH:104006][cH:104005][cH:104004][cH:104003][cH:104002]1)[cH:103][cH:102]2)[cH:2]o[c:9]4[cH:8][c:7](O)[cH:6][c:5](O)[c:10]34', 'O=c3c(c2ccc(c1ccccc1)cc2)coc4cc(O)cc(O)c34', 'O=[c:181]3[c:124]([c:131]2[cH:130][cH:128][c:141]([c:141]1[cH:130][cH:127][cH:128][cH:127][cH:130]1)[cH:128][cH:130]2)[cH:155]o[c:159]4[cH:95][c:165](O)[cH:100][c:164](O)[c:106]34', '25 28 O 14.32 -11.32 O 9.48 -7.11 O 11.90 -11.32 C:104004 22.81 -13.41 C:104005 21.60 -14.11 C:104003 22.81 -12.02 C:104006 20.38 -13.41 C:104002 21.60 -11.32 C:105 17.95 -12.02 C:103 19.17 -9.92 C:106 16.74 -11.32 C:102 17.95 -9.22 C:2 15.54 -7.82 C:6 10.69 -9.22 C:8 11.90 -7.11 O 14.32 -7.11 C:7 10.69 -7.82 C:5 11.90 -9.92 C:104001 20.38 -12.02 C:104 19.17 -11.32 C:101 16.74 -9.92 C:3 15.54 -9.22 C:4 14.32 -9.92 C:9 13.11 -7.82 C:10 13.11 -9.22 1 23 2 2 17 1 3 18 1 4 5 2 4 6 1 5 7 1 6 8 2 7 19 2 8 19 1 9 11 1 9 20 2 10 12 2 10 20 1 11 21 2 12 21 1 13 16 1 13 22 2 14 17 2 14 18 1 15 17 1 15 24 2 16 24 1 18 25 2 19 20 1 21 22 1 22 23 1 23 25 1 24 25 1', '25 28 O 14.32 -11.32 O 9.48 -7.11 O 11.90 -11.32 C 22.81 -13.41 C 21.60 -14.11 C 22.81 -12.02 C 20.38 -13.41 C 21.60 -11.32 C 17.95 -12.02 C 19.17 -9.92 C 16.74 -11.32 C 17.95 -9.22 C 15.54 -7.82 C 10.69 -9.22 C 11.90 -7.11 O 14.32 -7.11 C 10.69 -7.82 C 11.90 -9.92 C 20.38 -12.02 C 19.17 -11.32 C 16.74 -9.92 C 15.54 -9.22 C 14.32 -9.92 C 13.11 -7.82 C 13.11 -9.22 1 23 2 2 17 1 3 18 1 4 5 2 4 6 1 5 7 1 6 8 2 7 19 2 8 19 1 9 11 1 9 20 2 10 12 2 10 20 1 11 21 2 12 21 1 13 16 1 13 22 2 14 17 2 14 18 1 15 17 1 15 24 2 16 24 1 18 25 2 19 20 1 21 22 1 22 23 1 23 25 1 24 25 1', '25 28 O 14.32 -11.32 O 9.48 -7.11 O 11.90 -11.32 C:128 22.81 -13.41 C:127 21.60 -14.11 C:127 22.81 -12.02 C:130 20.38 -13.41 C:130 21.60 -11.32 C:128 17.95 -12.02 C:128 19.17 -9.92 C:130 16.74 -11.32 C:130 17.95 -9.22 C:155 15.54 -7.82 C:100 10.69 -9.22 C:95 11.90 -7.11 O 14.32 -7.11 C:165 10.69 -7.82 C:164 11.90 -9.92 C:141 20.38 -12.02 C:141 19.17 -11.32 C:131 16.74 -9.92 C:124 15.54 -9.22 C:181 14.32 -9.92 C:159 13.11 -7.82 C:106 13.11 -9.22 1 23 2 2 17 1 3 18 1 4 5 2 4 6 1 5 7 1 6 8 2 7 19 2 8 19 1 9 11 1 9 20 2 10 12 2 10 20 1 11 21 2 12 21 1 13 16 1 13 22 2 14 17 2 14 18 1 15 17 1 15 24 2 16 24 1 18 25 2 19 20 1 21 22 1 22 23 1 23 25 1 24 25 1', 'C21H14O4', 330.222, 'A', '4_70', 2911, '', '', '3', 1, NULL, NULL),
(11138, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][cH:7][c:6](O[CH3:6001])[cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1ccc(OC)cc1c2=O)cc3', '[CH3:55]O[c:159]3[cH:114][cH:130][c:124]([c:124]2[cH:154]o[c:150]1[cH:121][cH:128][c:155](O[CH3:56])[cH:106][c:126]1[c:175]2=O)[cH:130][cH:114]3', '21 23 C:104001 22.18 -13.74 C:6001 10.06 -9.54 O 16.11 -11.64 C:105 19.74 -12.34 C:103 20.96 -10.24 C:106 18.53 -11.64 C:102 19.74 -9.54 C:7 12.48 -8.14 C:8 13.69 -7.44 C:2 17.33 -8.14 C:5 13.69 -10.24 O 22.18 -12.34 O 11.26 -10.24 O 16.11 -7.44 C:104 20.96 -11.64 C:6 12.48 -9.54 C:101 18.53 -10.24 C:3 17.33 -9.54 C:4 16.11 -10.24 C:9 14.90 -8.14 C:10 14.90 -9.54 1 12 1 2 13 1 3 19 2 4 6 1 4 15 2 5 7 2 5 15 1 6 17 2 7 17 1 8 9 1 8 16 2 9 20 2 10 14 1 10 18 2 11 16 1 11 21 2 12 15 1 13 16 1 14 20 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 22.18 -13.74 C 10.06 -9.54 O 16.11 -11.64 C 19.74 -12.34 C 20.96 -10.24 C 18.53 -11.64 C 19.74 -9.54 C 12.48 -8.14 C 13.69 -7.44 C 17.33 -8.14 C 13.69 -10.24 O 22.18 -12.34 O 11.26 -10.24 O 16.11 -7.44 C 20.96 -11.64 C 12.48 -9.54 C 18.53 -10.24 C 17.33 -9.54 C 16.11 -10.24 C 14.90 -8.14 C 14.90 -9.54 1 12 1 2 13 1 3 19 2 4 6 1 4 15 2 5 7 2 5 15 1 6 17 2 7 17 1 8 9 1 8 16 2 9 20 2 10 14 1 10 18 2 11 16 1 11 21 2 12 15 1 13 16 1 14 20 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:55 22.18 -13.74 C:56 10.06 -9.54 O 16.11 -11.64 C:114 19.74 -12.34 C:114 20.96 -10.24 C:130 18.53 -11.64 C:130 19.74 -9.54 C:128 12.48 -8.14 C:121 13.69 -7.44 C:154 17.33 -8.14 C:106 13.69 -10.24 O 22.18 -12.34 O 11.26 -10.24 O 16.11 -7.44 C:159 20.96 -11.64 C:155 12.48 -9.54 C:124 18.53 -10.24 C:124 17.33 -9.54 C:175 16.11 -10.24 C:150 14.90 -8.14 C:126 14.90 -9.54 1 12 1 2 13 1 3 19 2 4 6 1 4 15 2 5 7 2 5 15 1 6 17 2 7 17 1 8 9 1 8 16 2 9 20 2 10 14 1 10 18 2 11 16 1 11 21 2 12 15 1 13 16 1 14 20 1 17 18 1 18 19 1 19 21 1 20 21 1', 'C17H14O4', 282.18, 'C+D', '4_47', 2910, '', '', '3', 1, NULL, NULL),
(11139, 'Formononetin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(O)ccc1c2=O)cc3', '[CH3:55]O[c:159]3[cH:114][cH:130][c:124]([c:124]2[cH:152]o[c:158]1[cH:102][c:163](O)[cH:115][cH:127][c:117]1[c:175]2=O)[cH:130][cH:114]3', '20 22 C:104001 21.56 -13.74 O 15.49 -11.64 O 10.65 -7.44 C:103 20.34 -10.24 C:105 19.12 -12.34 C:102 19.12 -9.54 C:106 17.91 -11.64 C:6 11.86 -9.54 C:5 13.07 -10.24 C:2 16.71 -8.14 C:8 13.07 -7.44 O 21.56 -12.34 O 15.49 -7.44 C:7 11.86 -8.14 C:104 20.34 -11.64 C:101 17.91 -10.24 C:3 16.71 -9.54 C:4 15.49 -10.24 C:9 14.28 -8.14 C:10 14.28 -9.54 1 12 1 2 18 2 3 14 1 4 6 2 4 15 1 5 7 1 5 15 2 6 16 1 7 16 2 8 9 1 8 14 2 9 20 2 10 13 1 10 17 2 11 14 1 11 19 2 12 15 1 13 19 1 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 C 21.56 -13.74 O 15.49 -11.64 O 10.65 -7.44 C 20.34 -10.24 C 19.12 -12.34 C 19.12 -9.54 C 17.91 -11.64 C 11.86 -9.54 C 13.07 -10.24 C 16.71 -8.14 C 13.07 -7.44 O 21.56 -12.34 O 15.49 -7.44 C 11.86 -8.14 C 20.34 -11.64 C 17.91 -10.24 C 16.71 -9.54 C 15.49 -10.24 C 14.28 -8.14 C 14.28 -9.54 1 12 1 2 18 2 3 14 1 4 6 2 4 15 1 5 7 1 5 15 2 6 16 1 7 16 2 8 9 1 8 14 2 9 20 2 10 13 1 10 17 2 11 14 1 11 19 2 12 15 1 13 19 1 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 C:55 21.56 -13.74 O 15.49 -11.64 O 10.65 -7.44 C:114 20.34 -10.24 C:114 19.12 -12.34 C:130 19.12 -9.54 C:130 17.91 -11.64 C:115 11.86 -9.54 C:127 13.07 -10.24 C:152 16.71 -8.14 C:102 13.07 -7.44 O 21.56 -12.34 O 15.49 -7.44 C:163 11.86 -8.14 C:159 20.34 -11.64 C:124 17.91 -10.24 C:124 16.71 -9.54 C:175 15.49 -10.24 C:158 14.28 -8.14 C:117 14.28 -9.54 1 12 1 2 18 2 3 14 1 4 6 2 4 15 1 5 7 1 5 15 2 6 16 1 7 16 2 8 9 1 8 14 2 9 20 2 10 13 1 10 17 2 11 14 1 11 19 2 12 15 1 13 19 1 16 17 1 17 18 1 18 20 1 19 20 1', 'C16H12O4', 268.169, 'C+D', '4_53', 2633, '', 'ph16_1811_10a', '3', 1, NULL, NULL),
(11140, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O)[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccccc1O)coc2c3', '[CH3:56]O[c:165]3[cH:116][cH:128][c:117]2[c:179](=O)[c:125]([c:121]1[cH:130][cH:121][cH:131][cH:120][c:157]1O)[cH:155]o[c:158]2[cH:100]3', '20 22 C:7001 11.26 -7.42 O 16.10 -13.03 O 19.73 -9.53 C:104 20.95 -13.03 C:105 19.73 -13.73 C:103 20.95 -11.63 C:106 18.52 -13.03 C:6 12.47 -10.93 C:5 13.68 -11.63 C:2 17.32 -9.53 C:8 13.68 -8.82 O 11.26 -8.82 O 16.10 -8.82 C:7 12.47 -9.53 C:102 19.73 -10.93 C:101 18.52 -11.63 C:3 17.32 -10.93 C:4 16.10 -11.63 C:9 14.89 -9.53 C:10 14.89 -10.93 1 12 1 2 18 2 3 15 1 4 5 2 4 6 1 5 7 1 6 15 2 7 16 2 8 9 1 8 14 2 9 20 2 10 13 1 10 17 2 11 14 1 11 19 2 12 14 1 13 19 1 15 16 1 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 C 11.26 -7.42 O 16.10 -13.03 O 19.73 -9.53 C 20.95 -13.03 C 19.73 -13.73 C 20.95 -11.63 C 18.52 -13.03 C 12.47 -10.93 C 13.68 -11.63 C 17.32 -9.53 C 13.68 -8.82 O 11.26 -8.82 O 16.10 -8.82 C 12.47 -9.53 C 19.73 -10.93 C 18.52 -11.63 C 17.32 -10.93 C 16.10 -11.63 C 14.89 -9.53 C 14.89 -10.93 1 12 1 2 18 2 3 15 1 4 5 2 4 6 1 5 7 1 6 15 2 7 16 2 8 9 1 8 14 2 9 20 2 10 13 1 10 17 2 11 14 1 11 19 2 12 14 1 13 19 1 15 16 1 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 C:56 11.26 -7.42 O 16.10 -13.03 O 19.73 -9.53 C:131 20.95 -13.03 C:121 19.73 -13.73 C:120 20.95 -11.63 C:130 18.52 -13.03 C:116 12.47 -10.93 C:128 13.68 -11.63 C:155 17.32 -9.53 C:100 13.68 -8.82 O 11.26 -8.82 O 16.10 -8.82 C:165 12.47 -9.53 C:157 19.73 -10.93 C:121 18.52 -11.63 C:125 17.32 -10.93 C:179 16.10 -11.63 C:158 14.89 -9.53 C:117 14.89 -10.93 1 12 1 2 18 2 3 15 1 4 5 2 4 6 1 5 7 1 6 15 2 7 16 2 8 9 1 8 14 2 9 20 2 10 13 1 10 17 2 11 14 1 11 19 2 12 14 1 13 19 1 15 16 1 16 17 1 17 18 1 18 20 1 19 20 1', 'C16H12O4', 268.169, 'C+D', '4_48', 2908, '', '', '3', 1, NULL, NULL),
(11141, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O[CH3:102001])[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccccc1OC)coc2c3', '[CH3:56]O[c:164]3[cH:114][cH:128][c:119]2[c:176](=O)[c:123]([c:121]1[cH:130][cH:121][cH:132][cH:111][c:158]1O[CH3:9999])[cH:154]o[c:158]2[cH:100]3', '21 23 C:7001 11.27 -7.43 C:102001 20.95 -8.84 O 16.11 -13.04 C:104 20.95 -13.04 C:105 19.74 -13.74 C:103 20.95 -11.64 C:106 18.53 -13.04 C:6 12.48 -10.94 C:5 13.69 -11.64 C:2 17.33 -9.54 C:8 13.69 -8.84 O 11.27 -8.83 O 19.74 -9.54 O 16.11 -8.84 C:7 12.48 -9.54 C:102 19.74 -10.94 C:101 18.53 -11.64 C:3 17.33 -10.94 C:4 16.11 -11.64 C:9 14.90 -9.54 C:10 14.90 -10.94 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 16 2 7 17 2 8 9 1 8 15 2 9 21 2 10 14 1 10 18 2 11 15 1 11 20 2 12 15 1 13 16 1 14 20 1 16 17 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 11.27 -7.43 C 20.95 -8.84 O 16.11 -13.04 C 20.95 -13.04 C 19.74 -13.74 C 20.95 -11.64 C 18.53 -13.04 C 12.48 -10.94 C 13.69 -11.64 C 17.33 -9.54 C 13.69 -8.84 O 11.27 -8.83 O 19.74 -9.54 O 16.11 -8.84 C 12.48 -9.54 C 19.74 -10.94 C 18.53 -11.64 C 17.33 -10.94 C 16.11 -11.64 C 14.90 -9.54 C 14.90 -10.94 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 16 2 7 17 2 8 9 1 8 15 2 9 21 2 10 14 1 10 18 2 11 15 1 11 20 2 12 15 1 13 16 1 14 20 1 16 17 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:56 11.27 -7.43 C 20.95 -8.84 O 16.11 -13.04 C:132 20.95 -13.04 C:121 19.74 -13.74 C:111 20.95 -11.64 C:130 18.53 -13.04 C:114 12.48 -10.94 C:128 13.69 -11.64 C:154 17.33 -9.54 C:100 13.69 -8.84 O 11.27 -8.83 O 19.74 -9.54 O 16.11 -8.84 C:164 12.48 -9.54 C:158 19.74 -10.94 C:121 18.53 -11.64 C:123 17.33 -10.94 C:176 16.11 -11.64 C:158 14.90 -9.54 C:119 14.90 -10.94 1 12 1 2 13 1 3 19 2 4 5 2 4 6 1 5 7 1 6 16 2 7 17 2 8 9 1 8 15 2 9 21 2 10 14 1 10 18 2 11 15 1 11 20 2 12 15 1 13 16 1 14 20 1 16 17 1 17 18 1 18 19 1 19 21 1 20 21 1', 'C17H14O4', 282.18, 'C+D', '4_50', 2908, '', '', '3', 1, NULL, NULL),
(11142, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]1[cH:103][cH:104][cH:105][cH:106][c:101]1[c:3]3[cH:2]o[c:9]2[cH:8][c:7](O)[c:6](O[CH3:6001])[c:5](O)[c:10]2[c:4]3=O', 'COc1ccccc1c3coc2cc(O)c(OC)c(O)c2c3=O', '[CH3:60]O[c:153]1[cH:111][cH:130][cH:120][cH:132][c:120]1[c:120]3[cH:155]o[c:157]2[cH:93][c:153](O)[c:132](O[CH3:56])[c:153](O)[c:105]2[c:180]3=O', '23 25 C:102001 21.56 -8.10 C:6001 10.67 -10.21 O 16.72 -12.31 O 11.88 -8.10 O 14.30 -12.31 C:104 21.56 -12.31 C:105 20.34 -13.01 C:103 21.56 -10.91 C:106 19.13 -12.31 C:2 17.94 -8.81 C:8 14.30 -8.10 O 20.34 -8.81 O 11.88 -10.91 O 16.72 -8.10 C:7 13.09 -8.81 C:102 20.34 -10.21 C:5 14.30 -10.91 C:101 19.13 -10.91 C:3 17.94 -10.21 C:6 13.09 -10.21 C:4 16.72 -10.91 C:9 15.51 -8.81 C:10 15.51 -10.21 1 12 1 2 13 1 3 21 2 4 15 1 5 17 1 6 7 2 6 8 1 7 9 1 8 16 2 9 18 2 10 14 1 10 19 2 11 15 1 11 22 2 12 16 1 13 20 1 14 22 1 15 20 2 16 18 1 17 20 1 17 23 2 18 19 1 19 21 1 21 23 1 22 23 1', '23 25 C 21.56 -8.10 C 10.67 -10.21 O 16.72 -12.31 O 11.88 -8.10 O 14.30 -12.31 C 21.56 -12.31 C 20.34 -13.01 C 21.56 -10.91 C 19.13 -12.31 C 17.94 -8.81 C 14.30 -8.10 O 20.34 -8.81 O 11.88 -10.91 O 16.72 -8.10 C 13.09 -8.81 C 20.34 -10.21 C 14.30 -10.91 C 19.13 -10.91 C 17.94 -10.21 C 13.09 -10.21 C 16.72 -10.91 C 15.51 -8.81 C 15.51 -10.21 1 12 1 2 13 1 3 21 2 4 15 1 5 17 1 6 7 2 6 8 1 7 9 1 8 16 2 9 18 2 10 14 1 10 19 2 11 15 1 11 22 2 12 16 1 13 20 1 14 22 1 15 20 2 16 18 1 17 20 1 17 23 2 18 19 1 19 21 1 21 23 1 22 23 1', '23 25 C:60 21.56 -8.10 C:56 10.67 -10.21 O 16.72 -12.31 O 11.88 -8.10 O 14.30 -12.31 C:130 21.56 -12.31 C:120 20.34 -13.01 C:111 21.56 -10.91 C:132 19.13 -12.31 C:155 17.94 -8.81 C:93 14.30 -8.10 O 20.34 -8.81 O 11.88 -10.91 O 16.72 -8.10 C:153 13.09 -8.81 C:153 20.34 -10.21 C:153 14.30 -10.91 C:120 19.13 -10.91 C:120 17.94 -10.21 C:132 13.09 -10.21 C:180 16.72 -10.91 C:157 15.51 -8.81 C:105 15.51 -10.21 1 12 1 2 13 1 3 21 2 4 15 1 5 17 1 6 7 2 6 8 1 7 9 1 8 16 2 9 18 2 10 14 1 10 19 2 11 15 1 11 22 2 12 16 1 13 20 1 14 22 1 15 20 2 16 18 1 17 20 1 17 23 2 18 19 1 19 21 1 21 23 1 22 23 1', 'C17H14O6', 314.178, 'D', '4_95', 2912, '', '', '3', 1, NULL, NULL),
(11143, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][cH:102][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[C:6003]([CH3:6004])([CH3:6005])[CH:6002]=[CH:6001][c:6]1[c:5](O)[c:10]2[c:4]3=O)[cH:106][cH:105]4', 'COc4ccc(c3coc2cc1OC(C)(C)C=Cc1c(O)c2c3=O)cc4', '[CH3:55]O[c:160]4[cH:114][cH:130][c:123]([c:123]3[cH:152]o[c:157]2[cH:95][c:160]1O[C:78]([CH3:28])([CH3:28])[CH:131]=[CH:117][c:106]1[c:157](O)[c:105]2[c:181]3=O)[cH:130][cH:114]4', '26 29 C:104001 22.79 -14.08 C:6004 10.67 -7.08 C:6005 9.46 -9.18 O 16.73 -11.98 O 14.31 -11.98 C:6001 11.88 -10.58 C:6002 10.67 -9.88 C:103 21.58 -10.58 C:105 20.37 -12.68 C:102 20.37 -9.88 C:106 19.16 -11.98 C:2 17.95 -8.48 C:8 14.31 -7.78 O 22.79 -12.68 O 11.88 -7.78 O 16.73 -7.78 C:104 21.58 -11.98 C:101 19.16 -10.58 C:6 13.10 -9.88 C:7 13.10 -8.48 C:5 14.31 -10.58 C:3 17.95 -9.88 C:4 16.73 -10.58 C:9 15.52 -8.48 C:10 15.52 -9.88 C:6003 10.67 -8.48 1 14 1 2 26 1 3 26 1 4 23 2 5 21 1 6 7 2 6 19 1 7 26 1 8 10 2 8 17 1 9 11 1 9 17 2 10 18 1 11 18 2 12 16 1 12 22 2 13 20 1 13 24 2 14 17 1 15 20 1 15 26 1 16 24 1 18 22 1 19 20 2 19 21 1 21 25 2 22 23 1 23 25 1 24 25 1', '26 29 C 22.79 -14.08 C 10.67 -7.08 C 9.46 -9.18 O 16.73 -11.98 O 14.31 -11.98 C 11.88 -10.58 C 10.67 -9.88 C 21.58 -10.58 C 20.37 -12.68 C 20.37 -9.88 C 19.16 -11.98 C 17.95 -8.48 C 14.31 -7.78 O 22.79 -12.68 O 11.88 -7.78 O 16.73 -7.78 C 21.58 -11.98 C 19.16 -10.58 C 13.10 -9.88 C 13.10 -8.48 C 14.31 -10.58 C 17.95 -9.88 C 16.73 -10.58 C 15.52 -8.48 C 15.52 -9.88 C 10.67 -8.48 1 14 1 2 26 1 3 26 1 4 23 2 5 21 1 6 7 2 6 19 1 7 26 1 8 10 2 8 17 1 9 11 1 9 17 2 10 18 1 11 18 2 12 16 1 12 22 2 13 20 1 13 24 2 14 17 1 15 20 1 15 26 1 16 24 1 18 22 1 19 20 2 19 21 1 21 25 2 22 23 1 23 25 1 24 25 1', '26 29 C:55 22.79 -14.08 C:28 10.67 -7.08 C:28 9.46 -9.18 O 16.73 -11.98 O 14.31 -11.98 C:117 11.88 -10.58 C:131 10.67 -9.88 C:114 21.58 -10.58 C:114 20.37 -12.68 C:130 20.37 -9.88 C:130 19.16 -11.98 C:152 17.95 -8.48 C:95 14.31 -7.78 O 22.79 -12.68 O 11.88 -7.78 O 16.73 -7.78 C:160 21.58 -11.98 C:123 19.16 -10.58 C:106 13.10 -9.88 C:160 13.10 -8.48 C:157 14.31 -10.58 C:123 17.95 -9.88 C:181 16.73 -10.58 C:157 15.52 -8.48 C:105 15.52 -9.88 C:78 10.67 -8.48 1 14 1 2 26 1 3 26 1 4 23 2 5 21 1 6 7 2 6 19 1 7 26 1 8 10 2 8 17 1 9 11 1 9 17 2 10 18 1 11 18 2 12 16 1 12 22 2 13 20 1 13 24 2 14 17 1 15 20 1 15 26 1 16 24 1 18 22 1 19 20 2 19 21 1 21 25 2 22 23 1 23 25 1 24 25 1', 'C21H18O5', 350.222, 'C', '4106', 2899, '', '', '3', 1, NULL, NULL),
(11144, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[C:6003]([CH3:6005])([CH3:6004])[CH:6002]=[CH:6001][c:6]1[c:5](O[CH3:5001])[c:10]2[c:4]3=O)[cH:102][cH:103]4', 'COc4ccc(c3coc2cc1OC(C)(C)C=Cc1c(OC)c2c3=O)cc4', '[CH3:63]O[c:159]4[cH:114][cH:131][c:126]([c:125]3[cH:151]o[c:156]2[cH:101][c:160]1O[C:78]([CH3:29])([CH3:29])[CH:131]=[CH:117][c:114]1[c:159](O[CH3:55])[c:114]2[c:176]3=O)[cH:131][cH:114]4', '27 30 C:104001 22.79 -14.08 C:5001 13.10 -12.68 C:6005 9.46 -9.18 C:6004 10.67 -7.08 O 16.73 -11.98 C:6001 11.88 -10.58 C:6002 10.67 -9.88 C:105 20.37 -12.68 C:103 21.58 -10.58 C:106 19.16 -11.98 C:102 20.37 -9.88 C:2 17.95 -8.48 C:8 14.31 -7.78 O 22.79 -12.68 O 14.31 -11.98 O 11.88 -7.78 O 16.73 -7.78 C:104 21.58 -11.98 C:101 19.16 -10.58 C:7 13.10 -8.48 C:6 13.10 -9.88 C:3 17.95 -9.88 C:5 14.31 -10.58 C:4 16.73 -10.58 C:9 15.52 -8.48 C:10 15.52 -9.88 C:6003 10.67 -8.48 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 21 1 7 27 1 8 10 1 8 18 2 9 11 2 9 18 1 10 19 2 11 19 1 12 17 1 12 22 2 13 20 1 13 25 2 14 18 1 15 23 1 16 20 1 16 27 1 17 25 1 19 22 1 20 21 2 21 23 1 22 24 1 23 26 2 24 26 1 25 26 1', '27 30 C 22.79 -14.08 C 13.10 -12.68 C 9.46 -9.18 C 10.67 -7.08 O 16.73 -11.98 C 11.88 -10.58 C 10.67 -9.88 C 20.37 -12.68 C 21.58 -10.58 C 19.16 -11.98 C 20.37 -9.88 C 17.95 -8.48 C 14.31 -7.78 O 22.79 -12.68 O 14.31 -11.98 O 11.88 -7.78 O 16.73 -7.78 C 21.58 -11.98 C 19.16 -10.58 C 13.10 -8.48 C 13.10 -9.88 C 17.95 -9.88 C 14.31 -10.58 C 16.73 -10.58 C 15.52 -8.48 C 15.52 -9.88 C 10.67 -8.48 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 21 1 7 27 1 8 10 1 8 18 2 9 11 2 9 18 1 10 19 2 11 19 1 12 17 1 12 22 2 13 20 1 13 25 2 14 18 1 15 23 1 16 20 1 16 27 1 17 25 1 19 22 1 20 21 2 21 23 1 22 24 1 23 26 2 24 26 1 25 26 1', '27 30 C:63 22.79 -14.08 C:55 13.10 -12.68 C:29 9.46 -9.18 C:29 10.67 -7.08 O 16.73 -11.98 C:117 11.88 -10.58 C:131 10.67 -9.88 C:114 20.37 -12.68 C:114 21.58 -10.58 C:131 19.16 -11.98 C:131 20.37 -9.88 C:151 17.95 -8.48 C:101 14.31 -7.78 O 22.79 -12.68 O 14.31 -11.98 O 11.88 -7.78 O 16.73 -7.78 C:159 21.58 -11.98 C:126 19.16 -10.58 C:160 13.10 -8.48 C:114 13.10 -9.88 C:125 17.95 -9.88 C:159 14.31 -10.58 C:176 16.73 -10.58 C:156 15.52 -8.48 C:114 15.52 -9.88 C:78 10.67 -8.48 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 21 1 7 27 1 8 10 1 8 18 2 9 11 2 9 18 1 10 19 2 11 19 1 12 17 1 12 22 2 13 20 1 13 25 2 14 18 1 15 23 1 16 20 1 16 27 1 17 25 1 19 22 1 20 21 2 21 23 1 22 24 1 23 26 2 24 26 1 25 26 1', 'C22H20O5', 364.232, 'C', '4_107', 2913, '', '', '3', 1, NULL, NULL),
(11145, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[cH:2]o[c:9]3[c:8](O)[c:7](O)[cH:6][cH:5][c:10]23', 'O=c2c(c1ccc(O)cc1)coc3c(O)c(O)ccc23', 'O=[c:175]2[c:125]([c:125]1[cH:130][cH:114][c:159](O)[cH:114][cH:130]1)[cH:153]o[c:151]3[c:132](O)[c:155](O)[cH:117][cH:124][c:115]23', '20 22 O 15.49 -13.04 O 21.55 -13.74 O 10.65 -8.83 O 13.07 -7.44 C:105 19.12 -13.74 C:103 20.33 -11.64 C:106 17.91 -13.04 C:102 19.12 -10.94 C:6 11.86 -10.94 C:2 16.70 -9.54 C:5 13.07 -11.64 O 15.49 -8.83 C:104 20.33 -13.04 C:7 11.86 -9.54 C:101 17.91 -11.64 C:8 13.07 -8.83 C:3 16.70 -10.94 C:4 15.49 -11.64 C:10 14.28 -10.94 C:9 14.28 -9.54 1 18 2 2 13 1 3 14 1 4 16 1 5 7 1 5 13 2 6 8 2 6 13 1 7 15 2 8 15 1 9 11 1 9 14 2 10 12 1 10 17 2 11 19 2 12 20 1 14 16 1 15 17 1 16 20 2 17 18 1 18 19 1 19 20 1', '20 22 O 15.49 -13.04 O 21.55 -13.74 O 10.65 -8.83 O 13.07 -7.44 C 19.12 -13.74 C 20.33 -11.64 C 17.91 -13.04 C 19.12 -10.94 C 11.86 -10.94 C 16.70 -9.54 C 13.07 -11.64 O 15.49 -8.83 C 20.33 -13.04 C 11.86 -9.54 C 17.91 -11.64 C 13.07 -8.83 C 16.70 -10.94 C 15.49 -11.64 C 14.28 -10.94 C 14.28 -9.54 1 18 2 2 13 1 3 14 1 4 16 1 5 7 1 5 13 2 6 8 2 6 13 1 7 15 2 8 15 1 9 11 1 9 14 2 10 12 1 10 17 2 11 19 2 12 20 1 14 16 1 15 17 1 16 20 2 17 18 1 18 19 1 19 20 1', '20 22 O 15.49 -13.04 O 21.55 -13.74 O 10.65 -8.83 O 13.07 -7.44 C:114 19.12 -13.74 C:114 20.33 -11.64 C:130 17.91 -13.04 C:130 19.12 -10.94 C:117 11.86 -10.94 C:153 16.70 -9.54 C:124 13.07 -11.64 O 15.49 -8.83 C:159 20.33 -13.04 C:155 11.86 -9.54 C:125 17.91 -11.64 C:132 13.07 -8.83 C:125 16.70 -10.94 C:175 15.49 -11.64 C:115 14.28 -10.94 C:151 14.28 -9.54 1 18 2 2 13 1 3 14 1 4 16 1 5 7 1 5 13 2 6 8 2 6 13 1 7 15 2 8 15 1 9 11 1 9 14 2 10 12 1 10 17 2 11 19 2 12 20 1 14 16 1 15 17 1 16 20 2 17 18 1 18 19 1 19 20 1', 'C15H10O5', 270.158, 'C+D', '4_87', 2910, '', '', '3', 1, NULL, NULL),
(11146, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[c:8](O)[c:7](O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1c(O)c(O)ccc1c2=O)cc3', '[CH3:55]O[c:159]3[cH:114][cH:130][c:126]([c:125]2[cH:153]o[c:151]1[c:135](O)[c:155](O)[cH:118][cH:124][c:115]1[c:175]2=O)[cH:130][cH:114]3', '21 23 C:104001 21.57 -14.42 O 15.50 -12.32 O 10.66 -8.12 O 13.08 -6.72 C:105 19.14 -13.02 C:103 20.35 -10.92 C:106 17.93 -12.32 C:102 19.14 -10.22 C:6 11.87 -10.22 C:5 13.08 -10.92 C:2 16.72 -8.82 O 21.57 -13.02 O 15.50 -8.12 C:104 20.35 -12.32 C:7 11.87 -8.82 C:101 17.93 -10.92 C:8 13.08 -8.12 C:3 16.72 -10.22 C:4 15.50 -10.92 C:10 14.29 -10.22 C:9 14.29 -8.82 1 12 1 2 19 2 3 15 1 4 17 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 10 1 9 15 2 10 20 2 11 13 1 11 18 2 12 14 1 13 21 1 15 17 1 16 18 1 17 21 2 18 19 1 19 20 1 20 21 1', '21 23 C 21.57 -14.42 O 15.50 -12.32 O 10.66 -8.12 O 13.08 -6.72 C 19.14 -13.02 C 20.35 -10.92 C 17.93 -12.32 C 19.14 -10.22 C 11.87 -10.22 C 13.08 -10.92 C 16.72 -8.82 O 21.57 -13.02 O 15.50 -8.12 C 20.35 -12.32 C 11.87 -8.82 C 17.93 -10.92 C 13.08 -8.12 C 16.72 -10.22 C 15.50 -10.92 C 14.29 -10.22 C 14.29 -8.82 1 12 1 2 19 2 3 15 1 4 17 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 10 1 9 15 2 10 20 2 11 13 1 11 18 2 12 14 1 13 21 1 15 17 1 16 18 1 17 21 2 18 19 1 19 20 1 20 21 1', '21 23 C:55 21.57 -14.42 O 15.50 -12.32 O 10.66 -8.12 O 13.08 -6.72 C:114 19.14 -13.02 C:114 20.35 -10.92 C:130 17.93 -12.32 C:130 19.14 -10.22 C:118 11.87 -10.22 C:124 13.08 -10.92 C:153 16.72 -8.82 O 21.57 -13.02 O 15.50 -8.12 C:159 20.35 -12.32 C:155 11.87 -8.82 C:126 17.93 -10.92 C:135 13.08 -8.12 C:125 16.72 -10.22 C:175 15.50 -10.92 C:115 14.29 -10.22 C:151 14.29 -8.82 1 12 1 2 19 2 3 15 1 4 17 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 10 1 9 15 2 10 20 2 11 13 1 11 18 2 12 14 1 13 21 1 15 17 1 16 18 1 17 21 2 18 19 1 19 20 1 20 21 1', 'C16H12O5', 284.168, 'C+D', '4_88', 2910, '', '', '3', 1, NULL, NULL),
(11147, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[c:8](O[CH3:8001])[c:7](O[CH3:7001])[cH:6][cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1c(OC)c(OC)ccc1c2=O)cc3', '[CH3:55]O[c:159]3[cH:114][cH:130][c:124]([c:123]2[cH:153]o[c:150]1[c:136](O[CH3:56])[c:156](O[CH3:61])[cH:111][cH:121][c:119]1[c:175]2=O)[cH:130][cH:114]3', '23 25 C:104001 21.57 -14.76 C:7001 10.66 -7.06 C:8001 14.29 -6.36 O 15.50 -12.66 C:103 20.35 -11.26 C:105 19.14 -13.36 C:102 19.14 -10.56 C:106 17.93 -12.66 C:6 11.87 -10.56 C:5 13.08 -11.26 C:2 16.72 -9.16 O 21.57 -13.36 O 10.66 -8.46 O 13.08 -7.06 O 15.50 -8.46 C:104 20.35 -12.66 C:101 17.93 -11.26 C:7 11.87 -9.16 C:3 16.72 -10.56 C:8 13.08 -8.46 C:4 15.50 -11.26 C:10 14.29 -10.56 C:9 14.29 -9.16 1 12 1 2 13 1 3 14 1 4 21 2 5 7 2 5 16 1 6 8 1 6 16 2 7 17 1 8 17 2 9 10 1 9 18 2 10 22 2 11 15 1 11 19 2 12 16 1 13 18 1 14 20 1 15 23 1 17 19 1 18 20 1 19 21 1 20 23 2 21 22 1 22 23 1', '23 25 C 21.57 -14.76 C 10.66 -7.06 C 14.29 -6.36 O 15.50 -12.66 C 20.35 -11.26 C 19.14 -13.36 C 19.14 -10.56 C 17.93 -12.66 C 11.87 -10.56 C 13.08 -11.26 C 16.72 -9.16 O 21.57 -13.36 O 10.66 -8.46 O 13.08 -7.06 O 15.50 -8.46 C 20.35 -12.66 C 17.93 -11.26 C 11.87 -9.16 C 16.72 -10.56 C 13.08 -8.46 C 15.50 -11.26 C 14.29 -10.56 C 14.29 -9.16 1 12 1 2 13 1 3 14 1 4 21 2 5 7 2 5 16 1 6 8 1 6 16 2 7 17 1 8 17 2 9 10 1 9 18 2 10 22 2 11 15 1 11 19 2 12 16 1 13 18 1 14 20 1 15 23 1 17 19 1 18 20 1 19 21 1 20 23 2 21 22 1 22 23 1', '23 25 C:55 21.57 -14.76 C:61 10.66 -7.06 C:56 14.29 -6.36 O 15.50 -12.66 C:114 20.35 -11.26 C:114 19.14 -13.36 C:130 19.14 -10.56 C:130 17.93 -12.66 C:111 11.87 -10.56 C:121 13.08 -11.26 C:153 16.72 -9.16 O 21.57 -13.36 O 10.66 -8.46 O 13.08 -7.06 O 15.50 -8.46 C:159 20.35 -12.66 C:124 17.93 -11.26 C:156 11.87 -9.16 C:123 16.72 -10.56 C:136 13.08 -8.46 C:175 15.50 -11.26 C:119 14.29 -10.56 C:150 14.29 -9.16 1 12 1 2 13 1 3 14 1 4 21 2 5 7 2 5 16 1 6 8 1 6 16 2 7 17 1 8 17 2 9 10 1 9 18 2 10 22 2 11 15 1 11 19 2 12 16 1 13 18 1 14 20 1 15 23 1 17 19 1 18 20 1 19 21 1 20 23 2 21 22 1 22 23 1', 'C18H16O5', 312.19, 'C', '4_89', 2910, '', '', '3', 1, NULL, NULL),
(11148, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1cc(OC)c(OC)cc1c2=O)cc3', '[CH3:56]O[c:159]3[cH:114][cH:130][c:124]([c:124]2[cH:152]o[c:152]1[cH:100][c:154](O[CH3:56])[c:148](O[CH3:55])[cH:104][c:117]1[c:175]2=O)[cH:130][cH:114]3', '23 25 C:104001 22.20 -14.43 C:7001 11.28 -6.73 C:6001 10.07 -10.23 O 16.12 -12.33 C:105 19.77 -13.03 C:103 20.98 -10.93 C:106 18.56 -12.33 C:102 19.77 -10.23 C:2 17.34 -8.83 C:8 13.70 -8.13 C:5 13.70 -10.93 O 22.20 -13.03 O 11.28 -8.13 O 11.28 -10.93 O 16.12 -8.13 C:104 20.98 -12.33 C:101 18.56 -10.93 C:7 12.49 -8.83 C:6 12.49 -10.23 C:3 17.34 -10.23 C:4 16.12 -10.93 C:9 14.91 -8.83 C:10 14.91 -10.23 1 12 1 2 13 1 3 14 1 4 21 2 5 7 1 5 16 2 6 8 2 6 16 1 7 17 2 8 17 1 9 15 1 9 20 2 10 18 1 10 22 2 11 19 1 11 23 2 12 16 1 13 18 1 14 19 1 15 22 1 17 20 1 18 19 2 20 21 1 21 23 1 22 23 1', '23 25 C 22.20 -14.43 C 11.28 -6.73 C 10.07 -10.23 O 16.12 -12.33 C 19.77 -13.03 C 20.98 -10.93 C 18.56 -12.33 C 19.77 -10.23 C 17.34 -8.83 C 13.70 -8.13 C 13.70 -10.93 O 22.20 -13.03 O 11.28 -8.13 O 11.28 -10.93 O 16.12 -8.13 C 20.98 -12.33 C 18.56 -10.93 C 12.49 -8.83 C 12.49 -10.23 C 17.34 -10.23 C 16.12 -10.93 C 14.91 -8.83 C 14.91 -10.23 1 12 1 2 13 1 3 14 1 4 21 2 5 7 1 5 16 2 6 8 2 6 16 1 7 17 2 8 17 1 9 15 1 9 20 2 10 18 1 10 22 2 11 19 1 11 23 2 12 16 1 13 18 1 14 19 1 15 22 1 17 20 1 18 19 2 20 21 1 21 23 1 22 23 1', '23 25 C:56 22.20 -14.43 C:56 11.28 -6.73 C:55 10.07 -10.23 O 16.12 -12.33 C:114 19.77 -13.03 C:114 20.98 -10.93 C:130 18.56 -12.33 C:130 19.77 -10.23 C:152 17.34 -8.83 C:100 13.70 -8.13 C:104 13.70 -10.93 O 22.20 -13.03 O 11.28 -8.13 O 11.28 -10.93 O 16.12 -8.13 C:159 20.98 -12.33 C:124 18.56 -10.93 C:154 12.49 -8.83 C:148 12.49 -10.23 C:124 17.34 -10.23 C:175 16.12 -10.93 C:152 14.91 -8.83 C:117 14.91 -10.23 1 12 1 2 13 1 3 14 1 4 21 2 5 7 1 5 16 2 6 8 2 6 16 1 7 17 2 8 17 1 9 15 1 9 20 2 10 18 1 10 22 2 11 19 1 11 23 2 12 16 1 13 18 1 14 19 1 15 22 1 17 20 1 18 19 2 20 21 1 21 23 1 22 23 1', 'C18H16O5', 312.19, 'C+D', '4_85', 2633, '', '', '3', 1, NULL, NULL),
(11149, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[c:4](=O)[c:10]2[cH:5][c:6]3O[CH3:6001]', 'COc3cc2occ(c1ccc(O)cc1)c(=O)c2cc3OC', '[CH3:56]O[c:154]3[cH:100][c:152]2o[cH:152][c:124]([c:123]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[c:175](=O)[c:117]2[cH:104][c:148]3O[CH3:56]', '22 24 C:7001 11.28 -7.41 C:6001 10.07 -10.91 O 16.12 -13.01 O 22.20 -13.71 C:103 20.98 -11.61 C:105 19.77 -13.71 C:102 19.77 -10.91 C:106 18.56 -13.01 C:2 17.35 -9.51 C:8 13.70 -8.81 C:5 13.70 -11.61 O 11.28 -8.81 O 11.28 -11.61 O 16.12 -8.81 C:104 20.98 -13.01 C:101 18.56 -11.61 C:7 12.49 -9.51 C:6 12.49 -10.91 C:3 17.35 -10.91 C:4 16.12 -11.61 C:9 14.91 -9.51 C:10 14.91 -10.91 1 12 1 2 13 1 3 20 2 4 15 1 5 7 2 5 15 1 6 8 1 6 15 2 7 16 1 8 16 2 9 14 1 9 19 2 10 17 1 10 21 2 11 18 1 11 22 2 12 17 1 13 18 1 14 21 1 16 19 1 17 18 2 19 20 1 20 22 1 21 22 1', '22 24 C 11.28 -7.41 C 10.07 -10.91 O 16.12 -13.01 O 22.20 -13.71 C 20.98 -11.61 C 19.77 -13.71 C 19.77 -10.91 C 18.56 -13.01 C 17.35 -9.51 C 13.70 -8.81 C 13.70 -11.61 O 11.28 -8.81 O 11.28 -11.61 O 16.12 -8.81 C 20.98 -13.01 C 18.56 -11.61 C 12.49 -9.51 C 12.49 -10.91 C 17.35 -10.91 C 16.12 -11.61 C 14.91 -9.51 C 14.91 -10.91 1 12 1 2 13 1 3 20 2 4 15 1 5 7 2 5 15 1 6 8 1 6 15 2 7 16 1 8 16 2 9 14 1 9 19 2 10 17 1 10 21 2 11 18 1 11 22 2 12 17 1 13 18 1 14 21 1 16 19 1 17 18 2 19 20 1 20 22 1 21 22 1', '22 24 C:56 11.28 -7.41 C:56 10.07 -10.91 O 16.12 -13.01 O 22.20 -13.71 C:115 20.98 -11.61 C:115 19.77 -13.71 C:130 19.77 -10.91 C:130 18.56 -13.01 C:152 17.35 -9.51 C:100 13.70 -8.81 C:104 13.70 -11.61 O 11.28 -8.81 O 11.28 -11.61 O 16.12 -8.81 C:157 20.98 -13.01 C:123 18.56 -11.61 C:154 12.49 -9.51 C:148 12.49 -10.91 C:124 17.35 -10.91 C:175 16.12 -11.61 C:152 14.91 -9.51 C:117 14.91 -10.91 1 12 1 2 13 1 3 20 2 4 15 1 5 7 2 5 15 1 6 8 1 6 15 2 7 16 1 8 16 2 9 14 1 9 19 2 10 17 1 10 21 2 11 18 1 11 22 2 12 17 1 13 18 1 14 21 1 16 19 1 17 18 2 19 20 1 20 22 1 21 22 1', 'C17H14O5', 298.179, 'C+D', '4_84', 2910, '', '', '3', 1, NULL, NULL),
(11150, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O[CH3:6001])[cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(O)c(OC)cc1c2=O)cc3', '[CH3:56]O[c:159]3[cH:114][cH:130][c:123]([c:125]2[cH:152]o[c:152]1[cH:103][c:153](O)[c:147](O[CH3:55])[cH:105][c:117]1[c:175]2=O)[cH:130][cH:114]3', '22 24 C:104001 22.21 -13.76 C:6001 10.07 -9.56 O 16.12 -11.66 O 11.28 -7.46 C:103 20.98 -10.26 C:105 19.77 -12.36 C:102 19.77 -9.56 C:106 18.56 -11.66 C:2 17.34 -8.16 C:8 13.70 -7.46 C:5 13.70 -10.26 O 22.21 -12.36 O 11.28 -10.26 O 16.12 -7.46 C:104 20.98 -11.66 C:7 12.49 -8.16 C:101 18.56 -10.26 C:6 12.49 -9.56 C:3 17.34 -9.56 C:4 16.12 -10.26 C:9 14.91 -8.16 C:10 14.91 -9.56 1 12 1 2 13 1 3 20 2 4 16 1 5 7 2 5 15 1 6 8 1 6 15 2 7 17 1 8 17 2 9 14 1 9 19 2 10 16 1 10 21 2 11 18 1 11 22 2 12 15 1 13 18 1 14 21 1 16 18 2 17 19 1 19 20 1 20 22 1 21 22 1', '22 24 C 22.21 -13.76 C 10.07 -9.56 O 16.12 -11.66 O 11.28 -7.46 C 20.98 -10.26 C 19.77 -12.36 C 19.77 -9.56 C 18.56 -11.66 C 17.34 -8.16 C 13.70 -7.46 C 13.70 -10.26 O 22.21 -12.36 O 11.28 -10.26 O 16.12 -7.46 C 20.98 -11.66 C 12.49 -8.16 C 18.56 -10.26 C 12.49 -9.56 C 17.34 -9.56 C 16.12 -10.26 C 14.91 -8.16 C 14.91 -9.56 1 12 1 2 13 1 3 20 2 4 16 1 5 7 2 5 15 1 6 8 1 6 15 2 7 17 1 8 17 2 9 14 1 9 19 2 10 16 1 10 21 2 11 18 1 11 22 2 12 15 1 13 18 1 14 21 1 16 18 2 17 19 1 19 20 1 20 22 1 21 22 1', '22 24 C:56 22.21 -13.76 C:55 10.07 -9.56 O 16.12 -11.66 O 11.28 -7.46 C:114 20.98 -10.26 C:114 19.77 -12.36 C:130 19.77 -9.56 C:130 18.56 -11.66 C:152 17.34 -8.16 C:103 13.70 -7.46 C:105 13.70 -10.26 O 22.21 -12.36 O 11.28 -10.26 O 16.12 -7.46 C:159 20.98 -11.66 C:153 12.49 -8.16 C:123 18.56 -10.26 C:147 12.49 -9.56 C:125 17.34 -9.56 C:175 16.12 -10.26 C:152 14.91 -8.16 C:117 14.91 -9.56 1 12 1 2 13 1 3 20 2 4 16 1 5 7 2 5 15 1 6 8 1 6 15 2 7 17 1 8 17 2 9 14 1 9 19 2 10 16 1 10 21 2 11 18 1 11 22 2 12 15 1 13 18 1 14 21 1 16 18 2 17 19 1 19 20 1 20 22 1 21 22 1', 'C17H14O5', 298.179, 'C+D', '4_82', 2910, '', '', '3', 1, NULL, NULL),
(11151, 'Taxasin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6001]O[c:6]3[cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[cH:2]o[c:9]2[cH:8][c:7]3O', 'COc3cc2c(=O)c(c1ccc(O)cc1)coc2cc3O', '[CH3:56]O[c:147]3[cH:105][c:117]2[c:175](=O)[c:123]([c:123]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[cH:152]o[c:152]2[cH:103][c:153]3O', '21 23 C:6001 10.07 -10.23 O 16.12 -12.33 O 22.20 -13.03 O 11.28 -8.13 C:105 19.77 -13.03 C:103 20.98 -10.93 C:106 18.56 -12.33 C:102 19.77 -10.23 C:2 17.34 -8.83 C:8 13.70 -8.13 C:5 13.70 -10.93 O 11.28 -10.93 O 16.12 -8.13 C:104 20.98 -12.33 C:7 12.49 -8.83 C:101 18.56 -10.93 C:6 12.49 -10.23 C:3 17.34 -10.23 C:4 16.12 -10.93 C:9 14.91 -8.83 C:10 14.91 -10.23 1 12 1 2 19 2 3 14 1 4 15 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 13 1 9 18 2 10 15 1 10 20 2 11 17 1 11 21 2 12 17 1 13 20 1 15 17 2 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 10.07 -10.23 O 16.12 -12.33 O 22.20 -13.03 O 11.28 -8.13 C 19.77 -13.03 C 20.98 -10.93 C 18.56 -12.33 C 19.77 -10.23 C 17.34 -8.83 C 13.70 -8.13 C 13.70 -10.93 O 11.28 -10.93 O 16.12 -8.13 C 20.98 -12.33 C 12.49 -8.83 C 18.56 -10.93 C 12.49 -10.23 C 17.34 -10.23 C 16.12 -10.93 C 14.91 -8.83 C 14.91 -10.23 1 12 1 2 19 2 3 14 1 4 15 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 13 1 9 18 2 10 15 1 10 20 2 11 17 1 11 21 2 12 17 1 13 20 1 15 17 2 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:56 10.07 -10.23 O 16.12 -12.33 O 22.20 -13.03 O 11.28 -8.13 C:115 19.77 -13.03 C:115 20.98 -10.93 C:130 18.56 -12.33 C:130 19.77 -10.23 C:152 17.34 -8.83 C:103 13.70 -8.13 C:105 13.70 -10.93 O 11.28 -10.93 O 16.12 -8.13 C:157 20.98 -12.33 C:153 12.49 -8.83 C:123 18.56 -10.93 C:147 12.49 -10.23 C:123 17.34 -10.23 C:175 16.12 -10.93 C:152 14.91 -8.83 C:117 14.91 -10.23 1 12 1 2 19 2 3 14 1 4 15 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 13 1 9 18 2 10 15 1 10 20 2 11 17 1 11 21 2 12 17 1 13 20 1 15 17 2 16 18 1 18 19 1 19 21 1 20 21 1', 'C16H12O5', 284.168, 'C+D', '4_83', 2910, '', '', '3', 1, NULL, NULL),
(11152, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[c:4](=O)[c:10]2[cH:5][c:6]3O', 'COc3cc2occ(c1ccc(O)cc1)c(=O)c2cc3O', '[CH3:56]O[c:154]3[cH:100][c:151]2o[cH:152][c:123]([c:123]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[c:175](=O)[c:118]2[cH:108][c:145]3O', '21 23 C:7001 10.67 -7.41 O 15.51 -13.01 O 21.59 -13.71 O 10.67 -11.61 C:105 19.15 -13.71 C:103 20.36 -11.61 C:106 17.94 -13.01 C:102 19.15 -10.91 C:2 16.73 -9.51 C:5 13.09 -11.61 C:8 13.09 -8.81 O 10.67 -8.81 O 15.51 -8.81 C:104 20.36 -13.01 C:6 11.88 -10.91 C:101 17.94 -11.61 C:7 11.88 -9.51 C:3 16.73 -10.91 C:4 15.51 -11.61 C:9 14.30 -9.51 C:10 14.30 -10.91 1 12 1 2 19 2 3 14 1 4 15 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 13 1 9 18 2 10 15 1 10 21 2 11 17 1 11 20 2 12 17 1 13 20 1 15 17 2 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 10.67 -7.41 O 15.51 -13.01 O 21.59 -13.71 O 10.67 -11.61 C 19.15 -13.71 C 20.36 -11.61 C 17.94 -13.01 C 19.15 -10.91 C 16.73 -9.51 C 13.09 -11.61 C 13.09 -8.81 O 10.67 -8.81 O 15.51 -8.81 C 20.36 -13.01 C 11.88 -10.91 C 17.94 -11.61 C 11.88 -9.51 C 16.73 -10.91 C 15.51 -11.61 C 14.30 -9.51 C 14.30 -10.91 1 12 1 2 19 2 3 14 1 4 15 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 13 1 9 18 2 10 15 1 10 21 2 11 17 1 11 20 2 12 17 1 13 20 1 15 17 2 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:56 10.67 -7.41 O 15.51 -13.01 O 21.59 -13.71 O 10.67 -11.61 C:115 19.15 -13.71 C:115 20.36 -11.61 C:130 17.94 -13.01 C:130 19.15 -10.91 C:152 16.73 -9.51 C:108 13.09 -11.61 C:100 13.09 -8.81 O 10.67 -8.81 O 15.51 -8.81 C:157 20.36 -13.01 C:145 11.88 -10.91 C:123 17.94 -11.61 C:154 11.88 -9.51 C:123 16.73 -10.91 C:175 15.51 -11.61 C:151 14.30 -9.51 C:118 14.30 -10.91 1 12 1 2 19 2 3 14 1 4 15 1 5 7 1 5 14 2 6 8 2 6 14 1 7 16 2 8 16 1 9 13 1 9 18 2 10 15 1 10 21 2 11 17 1 11 20 2 12 17 1 13 20 1 15 17 2 16 18 1 18 19 1 19 21 1 20 21 1', 'C16H12O5', 284.168, 'C+ D', '4_81', 2910, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11153, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[cH:6][c:5](O[CH3:5001])[c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1cc(OC)cc(OC)c1c2=O)cc3', '[CH3:56]O[c:160]3[cH:114][cH:130][c:123]([c:123]2[cH:153]o[c:158]1[cH:92][c:165](O[CH3:56])[cH:101][c:163](O[CH3:55])[c:106]1[c:181]2=O)[cH:130][cH:114]3', '23 25 C:104001 21.57 -14.43 C:7001 10.66 -6.73 C:5001 11.87 -13.03 O 15.51 -12.33 C:105 19.14 -13.03 C:103 20.35 -10.93 C:106 17.94 -12.33 C:102 19.14 -10.23 C:2 16.73 -8.83 C:6 11.87 -10.23 C:8 13.08 -8.13 O 21.57 -13.03 O 10.66 -8.13 O 13.08 -12.33 O 15.51 -8.13 C:104 20.35 -12.33 C:7 11.87 -8.83 C:101 17.94 -10.93 C:5 13.08 -10.93 C:3 16.73 -10.23 C:4 15.51 -10.93 C:9 14.30 -8.83 C:10 14.30 -10.23 1 12 1 2 13 1 3 14 1 4 21 2 5 7 1 5 16 2 6 8 2 6 16 1 7 18 2 8 18 1 9 15 1 9 20 2 10 17 2 10 19 1 11 17 1 11 22 2 12 16 1 13 17 1 14 19 1 15 22 1 18 20 1 19 23 2 20 21 1 21 23 1 22 23 1', '23 25 C 21.57 -14.43 C 10.66 -6.73 C 11.87 -13.03 O 15.51 -12.33 C 19.14 -13.03 C 20.35 -10.93 C 17.94 -12.33 C 19.14 -10.23 C 16.73 -8.83 C 11.87 -10.23 C 13.08 -8.13 O 21.57 -13.03 O 10.66 -8.13 O 13.08 -12.33 O 15.51 -8.13 C 20.35 -12.33 C 11.87 -8.83 C 17.94 -10.93 C 13.08 -10.93 C 16.73 -10.23 C 15.51 -10.93 C 14.30 -8.83 C 14.30 -10.23 1 12 1 2 13 1 3 14 1 4 21 2 5 7 1 5 16 2 6 8 2 6 16 1 7 18 2 8 18 1 9 15 1 9 20 2 10 17 2 10 19 1 11 17 1 11 22 2 12 16 1 13 17 1 14 19 1 15 22 1 18 20 1 19 23 2 20 21 1 21 23 1 22 23 1', '23 25 C:56 21.57 -14.43 C:56 10.66 -6.73 C:55 11.87 -13.03 O 15.51 -12.33 C:114 19.14 -13.03 C:114 20.35 -10.93 C:130 17.94 -12.33 C:130 19.14 -10.23 C:153 16.73 -8.83 C:101 11.87 -10.23 C:92 13.08 -8.13 O 21.57 -13.03 O 10.66 -8.13 O 13.08 -12.33 O 15.51 -8.13 C:160 20.35 -12.33 C:165 11.87 -8.83 C:123 17.94 -10.93 C:163 13.08 -10.93 C:123 16.73 -10.23 C:181 15.51 -10.93 C:158 14.30 -8.83 C:106 14.30 -10.23 1 12 1 2 13 1 3 14 1 4 21 2 5 7 1 5 16 2 6 8 2 6 16 1 7 18 2 8 18 1 9 15 1 9 20 2 10 17 2 10 19 1 11 17 1 11 22 2 12 16 1 13 17 1 14 19 1 15 22 1 18 20 1 19 23 2 20 21 1 21 23 1 22 23 1', 'C18H16O5', 312.19, 'C', '4_63', 2910, '', '', '3', 1, NULL, NULL),
(11154, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(OC)cc(O)c1c2=O)cc3', '[CH3:56]O[c:159]3[cH:114][cH:130][c:123]([c:123]2[cH:154]o[c:158]1[cH:92][c:165](O[CH3:55])[cH:98][c:162](O)[c:106]1[c:181]2=O)[cH:130][cH:114]3', '22 24 C:104001 21.58 -14.42 C:7001 10.66 -6.73 O 15.51 -12.33 O 13.08 -12.33 C:103 20.36 -10.93 C:105 19.15 -13.02 C:102 19.15 -10.23 C:106 17.94 -12.33 C:2 16.73 -8.83 C:6 11.87 -10.23 C:8 13.08 -8.13 O 21.58 -13.02 O 10.66 -8.13 O 15.51 -8.13 C:104 20.36 -12.33 C:7 11.87 -8.83 C:5 13.08 -10.93 C:101 17.94 -10.93 C:3 16.73 -10.23 C:4 15.51 -10.93 C:9 14.30 -8.83 C:10 14.30 -10.23 1 12 1 2 13 1 3 20 2 4 17 1 5 7 2 5 15 1 6 8 1 6 15 2 7 18 1 8 18 2 9 14 1 9 19 2 10 16 2 10 17 1 11 16 1 11 21 2 12 15 1 13 16 1 14 21 1 17 22 2 18 19 1 19 20 1 20 22 1 21 22 1', '22 24 C 21.58 -14.42 C 10.66 -6.73 O 15.51 -12.33 O 13.08 -12.33 C 20.36 -10.93 C 19.15 -13.02 C 19.15 -10.23 C 17.94 -12.33 C 16.73 -8.83 C 11.87 -10.23 C 13.08 -8.13 O 21.58 -13.02 O 10.66 -8.13 O 15.51 -8.13 C 20.36 -12.33 C 11.87 -8.83 C 13.08 -10.93 C 17.94 -10.93 C 16.73 -10.23 C 15.51 -10.93 C 14.30 -8.83 C 14.30 -10.23 1 12 1 2 13 1 3 20 2 4 17 1 5 7 2 5 15 1 6 8 1 6 15 2 7 18 1 8 18 2 9 14 1 9 19 2 10 16 2 10 17 1 11 16 1 11 21 2 12 15 1 13 16 1 14 21 1 17 22 2 18 19 1 19 20 1 20 22 1 21 22 1', '22 24 C:56 21.58 -14.42 C:55 10.66 -6.73 O 15.51 -12.33 O 13.08 -12.33 C:114 20.36 -10.93 C:114 19.15 -13.02 C:130 19.15 -10.23 C:130 17.94 -12.33 C:154 16.73 -8.83 C:98 11.87 -10.23 C:92 13.08 -8.13 O 21.58 -13.02 O 10.66 -8.13 O 15.51 -8.13 C:159 20.36 -12.33 C:165 11.87 -8.83 C:162 13.08 -10.93 C:123 17.94 -10.93 C:123 16.73 -10.23 C:181 15.51 -10.93 C:158 14.30 -8.83 C:106 14.30 -10.23 1 12 1 2 13 1 3 20 2 4 17 1 5 7 2 5 15 1 6 8 1 6 15 2 7 18 1 8 18 2 9 14 1 9 19 2 10 16 2 10 17 1 11 16 1 11 21 2 12 15 1 13 16 1 14 21 1 17 22 2 18 19 1 19 20 1 20 22 1 21 22 1', 'C17H14O5', 298.179, 'C+D', '4_62', 2909, '', '', '3', 1, NULL, NULL),
(11155, '', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[cH:4][c:3]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[c:2](=O)o[c:9]2[cH:8]3', 'COc3ccc2cc(c1ccccc1)c(=O)oc2c3', '[CH3:56]O[c:163]3[cH:113][cH:29][c:113]2[cH:140][c:125]([c:135]1[cH:128][cH:128][cH:128][cH:128][cH:128]1)[c:161](=O)o[c:155]2[cH:100]3', '19 21 C:7001 11.28 -7.44 O 18.54 -8.85 C:104 20.97 -13.05 C:103 20.97 -11.65 C:105 19.75 -13.75 C:102 19.75 -10.95 C:106 18.54 -13.05 C:6 12.49 -10.95 C:5 13.70 -11.65 C:8 13.70 -8.85 C:4 16.11 -11.65 O 11.28 -8.84 O 16.11 -8.85 C:7 12.49 -9.55 C:101 18.54 -11.65 C:3 17.33 -10.95 C:2 17.33 -9.55 C:10 14.90 -10.95 C:9 14.90 -9.55 1 12 1 2 17 2 3 4 1 3 5 2 4 6 2 5 7 1 6 15 1 7 15 2 8 9 1 8 14 2 9 18 2 10 14 1 10 19 2 11 16 2 11 18 1 12 14 1 13 17 1 13 19 1 15 16 1 16 17 1 18 19 1', '19 21 C 11.28 -7.44 O 18.54 -8.85 C 20.97 -13.05 C 20.97 -11.65 C 19.75 -13.75 C 19.75 -10.95 C 18.54 -13.05 C 12.49 -10.95 C 13.70 -11.65 C 13.70 -8.85 C 16.11 -11.65 O 11.28 -8.84 O 16.11 -8.85 C 12.49 -9.55 C 18.54 -11.65 C 17.33 -10.95 C 17.33 -9.55 C 14.90 -10.95 C 14.90 -9.55 1 12 1 2 17 2 3 4 1 3 5 2 4 6 2 5 7 1 6 15 1 7 15 2 8 9 1 8 14 2 9 18 2 10 14 1 10 19 2 11 16 2 11 18 1 12 14 1 13 17 1 13 19 1 15 16 1 16 17 1 18 19 1', '19 21 C:56 11.28 -7.44 O 18.54 -8.85 C:128 20.97 -13.05 C:128 20.97 -11.65 C:128 19.75 -13.75 C:128 19.75 -10.95 C:128 18.54 -13.05 C:113 12.49 -10.95 C:29 13.70 -11.65 C:100 13.70 -8.85 C:140 16.11 -11.65 O 11.28 -8.84 O 16.11 -8.85 C:163 12.49 -9.55 C:135 18.54 -11.65 C:125 17.33 -10.95 C:161 17.33 -9.55 C:113 14.90 -10.95 C:155 14.90 -9.55 1 12 1 2 17 2 3 4 1 3 5 2 4 6 2 5 7 1 6 15 1 7 15 2 8 9 1 8 14 2 9 18 2 10 14 1 10 19 2 11 16 2 11 18 1 12 14 1 13 17 1 13 19 1 15 16 1 16 17 1 18 19 1', 'C16H12O3', 252.169, 'C', '4_178', 2908, '', '', '3', 1, NULL, NULL),
(11156, '', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[c:4](O)[c:3]2[c:101]3[cH:106][cH:105][cH:104][cH:103][cH:102]3', 'O=c2oc1ccccc1c(O)c2c3ccccc3', 'O=[c:162]2o[c:125]1[cH:116][cH:132][cH:124][cH:124][c:117]1[c:106](O)[c:106]2[c:132]3[cH:131][cH:128][cH:127][cH:128][cH:131]3', '18 20 O 17.97 -8.11 O 15.53 -12.31 C:104 20.40 -12.31 C:105 19.18 -13.01 C:103 20.40 -10.91 C:7 11.91 -8.81 C:6 11.91 -10.21 C:106 17.97 -12.31 C:102 19.18 -10.21 C:8 13.12 -8.11 C:5 13.12 -10.91 O 15.53 -8.11 C:101 17.97 -10.91 C:4 15.53 -10.91 C:3 16.76 -10.21 C:2 16.76 -8.81 C:9 14.33 -8.81 C:10 14.33 -10.21 1 16 2 2 14 1 3 4 2 3 5 1 4 8 1 5 9 2 6 7 2 6 10 1 7 11 1 8 13 2 9 13 1 10 17 2 11 18 2 12 16 1 12 17 1 13 15 1 14 15 2 14 18 1 15 16 1 17 18 1', '18 20 O 17.97 -8.11 O 15.53 -12.31 C 20.40 -12.31 C 19.18 -13.01 C 20.40 -10.91 C 11.91 -8.81 C 11.91 -10.21 C 17.97 -12.31 C 19.18 -10.21 C 13.12 -8.11 C 13.12 -10.91 O 15.53 -8.11 C 17.97 -10.91 C 15.53 -10.91 C 16.76 -10.21 C 16.76 -8.81 C 14.33 -8.81 C 14.33 -10.21 1 16 2 2 14 1 3 4 2 3 5 1 4 8 1 5 9 2 6 7 2 6 10 1 7 11 1 8 13 2 9 13 1 10 17 2 11 18 2 12 16 1 12 17 1 13 15 1 14 15 2 14 18 1 15 16 1 17 18 1', '18 20 O 17.97 -8.11 O 15.53 -12.31 C:127 20.40 -12.31 C:128 19.18 -13.01 C:128 20.40 -10.91 C:132 11.91 -8.81 C:124 11.91 -10.21 C:131 17.97 -12.31 C:131 19.18 -10.21 C:116 13.12 -8.11 C:124 13.12 -10.91 O 15.53 -8.11 C:132 17.97 -10.91 C:106 15.53 -10.91 C:106 16.76 -10.21 C:162 16.76 -8.81 C:125 14.33 -8.81 C:117 14.33 -10.21 1 16 2 2 14 1 3 4 2 3 5 1 4 8 1 5 9 2 6 7 2 6 10 1 7 11 1 8 13 2 9 13 1 10 17 2 11 18 2 12 16 1 12 17 1 13 15 1 14 15 2 14 18 1 15 16 1 17 18 1', 'C15H10O3', 238.159, 'D', '4_180', 2914, '', '', '3', 1, NULL, NULL),
(11157, 'Robustic acid', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[c:4](O)[c:10]2[c:5](O[CH3:5001])[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:7]1[cH:8][c:9]2o[c:2]3=O)[cH:102][cH:103]4', 'COc4ccc(c3c(O)c2c(OC)c1C=CC(C)(C)Oc1cc2oc3=O)cc4', '[CH3:55]O[c:159]4[cH:114][cH:132][c:124]([c:102]3[c:163](O)[c:104]2[c:154](O[CH3:65])[c:111]1[CH:115]=[CH:132][C:78]([CH3:28])([CH3:28])O[c:158]1[cH:110][c:154]2o[c:161]3=O)[cH:132][cH:114]4', '28 31 C:104001 22.80 -14.07 C:5001 13.09 -12.67 C:6004 9.45 -9.17 C:6005 10.67 -7.07 O 19.14 -7.77 O 16.71 -11.97 C:6001 11.88 -10.57 C:6002 10.67 -9.87 C:105 20.35 -12.67 C:103 21.57 -10.57 C:106 19.14 -11.97 C:102 20.35 -9.87 C:8 14.30 -7.77 O 22.80 -12.67 O 14.30 -11.97 O 11.88 -7.77 O 16.71 -7.77 C:104 21.57 -11.97 C:101 19.14 -10.57 C:6 13.09 -9.87 C:7 13.09 -8.47 C:4 16.71 -10.57 C:5 14.30 -10.57 C:3 17.94 -9.87 C:2 17.94 -8.47 C:9 15.51 -8.47 C:10 15.51 -9.87 C:6003 10.67 -8.47 1 14 1 2 15 1 3 28 1 4 28 1 5 25 2 6 22 1 7 8 2 7 20 1 8 28 1 9 11 1 9 18 2 10 12 2 10 18 1 11 19 2 12 19 1 13 21 1 13 26 2 14 18 1 15 23 1 16 21 1 16 28 1 17 25 1 17 26 1 19 24 1 20 21 2 20 23 1 22 24 2 22 27 1 23 27 2 24 25 1 26 27 1', '28 31 C 22.80 -14.07 C 13.09 -12.67 C 9.45 -9.17 C 10.67 -7.07 O 19.14 -7.77 O 16.71 -11.97 C 11.88 -10.57 C 10.67 -9.87 C 20.35 -12.67 C 21.57 -10.57 C 19.14 -11.97 C 20.35 -9.87 C 14.30 -7.77 O 22.80 -12.67 O 14.30 -11.97 O 11.88 -7.77 O 16.71 -7.77 C 21.57 -11.97 C 19.14 -10.57 C 13.09 -9.87 C 13.09 -8.47 C 16.71 -10.57 C 14.30 -10.57 C 17.94 -9.87 C 17.94 -8.47 C 15.51 -8.47 C 15.51 -9.87 C 10.67 -8.47 1 14 1 2 15 1 3 28 1 4 28 1 5 25 2 6 22 1 7 8 2 7 20 1 8 28 1 9 11 1 9 18 2 10 12 2 10 18 1 11 19 2 12 19 1 13 21 1 13 26 2 14 18 1 15 23 1 16 21 1 16 28 1 17 25 1 17 26 1 19 24 1 20 21 2 20 23 1 22 24 2 22 27 1 23 27 2 24 25 1 26 27 1', '28 31 C:55 22.80 -14.07 C:65 13.09 -12.67 C:28 9.45 -9.17 C:28 10.67 -7.07 O 19.14 -7.77 O 16.71 -11.97 C:115 11.88 -10.57 C:132 10.67 -9.87 C:114 20.35 -12.67 C:114 21.57 -10.57 C:132 19.14 -11.97 C:132 20.35 -9.87 C:110 14.30 -7.77 O 22.80 -12.67 O 14.30 -11.97 O 11.88 -7.77 O 16.71 -7.77 C:159 21.57 -11.97 C:124 19.14 -10.57 C:111 13.09 -9.87 C:158 13.09 -8.47 C:163 16.71 -10.57 C:154 14.30 -10.57 C:102 17.94 -9.87 C:161 17.94 -8.47 C:154 15.51 -8.47 C:104 15.51 -9.87 C:78 10.67 -8.47 1 14 1 2 15 1 3 28 1 4 28 1 5 25 2 6 22 1 7 8 2 7 20 1 8 28 1 9 11 1 9 18 2 10 12 2 10 18 1 11 19 2 12 19 1 13 21 1 13 26 2 14 18 1 15 23 1 16 21 1 16 28 1 17 25 1 17 26 1 19 24 1 20 21 2 20 23 1 22 24 2 22 27 1 23 27 2 24 25 1 26 27 1', 'C22H20O6', 380.232, 'C', '4_181', 2913, '', '', '3', 1, NULL, NULL),
(11158, 'Pachyrrhizine', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[c:3]5[cH:4][c:10]4[cH:5][c:6]3[cH:6001][cH:6002]o[c:7]3[cH:8][c:9]4o[c:2]5=O', 'COc2cc1OCOc1cc2c5cc4cc3ccoc3cc4oc5=O', '[CH3:57]O[c:152]2[cH:96][c:149]1O[CH2:102]O[c:141]1[cH:110][c:9999]2[c:124]5[cH:142][c:116]4[cH:120][c:125]3[cH:106][cH:147]o[c:156]3[cH:100][c:156]4o[c:173]5=O', '25 29 C:102001 20.90 -7.38 O 18.47 -7.38 C:6002 10.27 -8.78 C:6001 11.09 -9.91 C:103 20.90 -10.18 C:106 18.47 -11.58 C:4 16.06 -10.18 C:5 13.64 -10.18 C:8 13.64 -7.38 C:104001 21.37 -13.80 O 19.68 -8.08 O 21.94 -12.52 O 19.97 -13.65 O 11.09 -7.65 O 16.06 -7.38 C:102 19.68 -9.48 C:104 20.90 -11.58 C:105 19.68 -12.28 C:101 18.47 -10.18 C:3 17.27 -9.48 C:2 17.27 -8.08 C:6 12.43 -9.48 C:10 14.85 -9.48 C:7 12.43 -8.08 C:9 14.85 -8.08 1 11 1 2 21 2 3 4 2 3 14 1 4 22 1 5 16 2 5 17 1 6 18 1 6 19 2 7 20 2 7 23 1 8 22 1 8 23 2 9 24 1 9 25 2 10 12 1 10 13 1 11 16 1 12 17 1 13 18 1 14 24 1 15 21 1 15 25 1 16 19 1 17 18 2 19 20 1 20 21 1 22 24 2 23 25 1', '25 29 C 20.90 -7.38 O 18.47 -7.38 C 10.27 -8.78 C 11.09 -9.91 C 20.90 -10.18 C 18.47 -11.58 C 16.06 -10.18 C 13.64 -10.18 C 13.64 -7.38 C 21.37 -13.80 O 19.68 -8.08 O 21.94 -12.52 O 19.97 -13.65 O 11.09 -7.65 O 16.06 -7.38 C 19.68 -9.48 C 20.90 -11.58 C 19.68 -12.28 C 18.47 -10.18 C 17.27 -9.48 C 17.27 -8.08 C 12.43 -9.48 C 14.85 -9.48 C 12.43 -8.08 C 14.85 -8.08 1 11 1 2 21 2 3 4 2 3 14 1 4 22 1 5 16 2 5 17 1 6 18 1 6 19 2 7 20 2 7 23 1 8 22 1 8 23 2 9 24 1 9 25 2 10 12 1 10 13 1 11 16 1 12 17 1 13 18 1 14 24 1 15 21 1 15 25 1 16 19 1 17 18 2 19 20 1 20 21 1 22 24 2 23 25 1', '25 29 C:57 20.90 -7.38 O 18.47 -7.38 C:147 10.27 -8.78 C:106 11.09 -9.91 C:96 20.90 -10.18 C:110 18.47 -11.58 C:142 16.06 -10.18 C:120 13.64 -10.18 C:100 13.64 -7.38 C:102 21.37 -13.80 O 19.68 -8.08 O 21.94 -12.52 O 19.97 -13.65 O 11.09 -7.65 O 16.06 -7.38 C:152 19.68 -9.48 C:149 20.90 -11.58 C:141 19.68 -12.28 C 18.47 -10.18 C:124 17.27 -9.48 C:173 17.27 -8.08 C:125 12.43 -9.48 C:116 14.85 -9.48 C:156 12.43 -8.08 C:156 14.85 -8.08 1 11 1 2 21 2 3 4 2 3 14 1 4 22 1 5 16 2 5 17 1 6 18 1 6 19 2 7 20 2 7 23 1 8 22 1 8 23 2 9 24 1 9 25 2 10 12 1 10 13 1 11 16 1 12 17 1 13 18 1 14 24 1 15 21 1 15 25 1 16 19 1 17 18 2 19 20 1 20 21 1 22 24 2 23 25 1', 'C19H12O6', 336.2, 'C+D', '4_179', 2915, '', '', '3', 1, NULL, NULL),
(11159, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:203][CH2:202]O[C:201](=O)[c:2]2o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4](=O)[c:3]2[c:101]3[cH:102][cH:103][c:104](O[CH3:104001])[cH:105][cH:106]3', 'CCOC(=O)c2oc1cc(O)cc(O)c1c(=O)c2c3ccc(OC)cc3', '[CH3:9999][CH2:9999]O[C:9999](=O)[c:150]2o[c:157]1[cH:94][c:161](O)[cH:100][c:162](O)[c:104]1[c:181](=O)[c:124]2[c:123]3[cH:131][cH:114][c:160](O[CH3:9999])[cH:114][cH:131]3', '26 28 C:203 21.55 -8.82 C:104001 21.55 -14.42 O 17.92 -6.72 O 15.50 -12.32 O 10.65 -8.11 O 13.08 -12.32 C:103 20.34 -10.92 C:105 19.13 -13.02 C:102 19.13 -10.22 C:106 17.92 -12.32 C:6 11.87 -10.22 C:8 13.08 -8.11 C:202 20.34 -8.12 O 21.55 -13.02 O 19.13 -8.82 O 15.50 -8.11 C:201 17.92 -8.11 C:7 11.87 -8.82 C:104 20.34 -12.32 C:5 13.08 -10.92 C:101 17.92 -10.92 C:2 16.72 -8.82 C:3 16.72 -10.22 C:4 15.50 -10.92 C:9 14.29 -8.82 C:10 14.29 -10.22 1 13 1 2 14 1 3 17 2 4 24 2 5 18 1 6 20 1 7 9 2 7 19 1 8 10 1 8 19 2 9 21 1 10 21 2 11 18 2 11 20 1 12 18 1 12 25 2 13 15 1 14 19 1 15 17 1 16 22 1 16 25 1 17 22 1 20 26 2 21 23 1 22 23 2 23 24 1 24 26 1 25 26 1', '26 28 C 21.55 -8.82 C 21.55 -14.42 O 17.92 -6.72 O 15.50 -12.32 O 10.65 -8.11 O 13.08 -12.32 C 20.34 -10.92 C 19.13 -13.02 C 19.13 -10.22 C 17.92 -12.32 C 11.87 -10.22 C 13.08 -8.11 C 20.34 -8.12 O 21.55 -13.02 O 19.13 -8.82 O 15.50 -8.11 C 17.92 -8.11 C 11.87 -8.82 C 20.34 -12.32 C 13.08 -10.92 C 17.92 -10.92 C 16.72 -8.82 C 16.72 -10.22 C 15.50 -10.92 C 14.29 -8.82 C 14.29 -10.22 1 13 1 2 14 1 3 17 2 4 24 2 5 18 1 6 20 1 7 9 2 7 19 1 8 10 1 8 19 2 9 21 1 10 21 2 11 18 2 11 20 1 12 18 1 12 25 2 13 15 1 14 19 1 15 17 1 16 22 1 16 25 1 17 22 1 20 26 2 21 23 1 22 23 2 23 24 1 24 26 1 25 26 1', '26 28 C 21.55 -8.82 C 21.55 -14.42 O 17.92 -6.72 O 15.50 -12.32 O 10.65 -8.11 O 13.08 -12.32 C:114 20.34 -10.92 C:114 19.13 -13.02 C:131 19.13 -10.22 C:131 17.92 -12.32 C:100 11.87 -10.22 C:94 13.08 -8.11 C 20.34 -8.12 O 21.55 -13.02 O 19.13 -8.82 O 15.50 -8.11 C 17.92 -8.11 C:161 11.87 -8.82 C:160 20.34 -12.32 C:162 13.08 -10.92 C:123 17.92 -10.92 C:150 16.72 -8.82 C:124 16.72 -10.22 C:181 15.50 -10.92 C:157 14.29 -8.82 C:104 14.29 -10.22 1 13 1 2 14 1 3 17 2 4 24 2 5 18 1 6 20 1 7 9 2 7 19 1 8 10 1 8 19 2 9 21 1 10 21 2 11 18 2 11 20 1 12 18 1 12 25 2 13 15 1 14 19 1 15 17 1 16 22 1 16 25 1 17 22 1 20 26 2 21 23 1 22 23 2 23 24 1 24 26 1 25 26 1', 'C19H16O7', 356.199, 'D', '4_58', 2916, '', '', '3', 1, NULL, NULL),
(11160, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[c:6](O)[cH:5][c:10]23', 'O=c2c(c1ccc(O)cc1)coc3cc(O)c(O)cc23', 'O=[c:175]2[c:123]([c:123]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[cH:152]o[c:151]3[cH:103][c:152](O)[c:145](O)[cH:108][c:117]23', '20 22 O 15.51 -12.32 O 21.57 -13.02 O 10.66 -8.11 O 10.66 -10.92 C:105 19.15 -13.02 C:103 20.36 -10.92 C:106 17.94 -12.32 C:102 19.15 -10.22 C:2 16.73 -8.82 C:8 13.08 -8.12 C:5 13.08 -10.92 O 15.51 -8.12 C:104 20.36 -12.32 C:7 11.87 -8.82 C:6 11.87 -10.22 C:101 17.94 -10.92 C:3 16.73 -10.22 C:4 15.51 -10.92 C:9 14.30 -8.82 C:10 14.30 -10.22 1 18 2 2 13 1 3 14 1 4 15 1 5 7 1 5 13 2 6 8 2 6 13 1 7 16 2 8 16 1 9 12 1 9 17 2 10 14 1 10 19 2 11 15 1 11 20 2 12 19 1 14 15 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.51 -12.32 O 21.57 -13.02 O 10.66 -8.11 O 10.66 -10.92 C 19.15 -13.02 C 20.36 -10.92 C 17.94 -12.32 C 19.15 -10.22 C 16.73 -8.82 C 13.08 -8.12 C 13.08 -10.92 O 15.51 -8.12 C 20.36 -12.32 C 11.87 -8.82 C 11.87 -10.22 C 17.94 -10.92 C 16.73 -10.22 C 15.51 -10.92 C 14.30 -8.82 C 14.30 -10.22 1 18 2 2 13 1 3 14 1 4 15 1 5 7 1 5 13 2 6 8 2 6 13 1 7 16 2 8 16 1 9 12 1 9 17 2 10 14 1 10 19 2 11 15 1 11 20 2 12 19 1 14 15 2 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 O 15.51 -12.32 O 21.57 -13.02 O 10.66 -8.11 O 10.66 -10.92 C:115 19.15 -13.02 C:115 20.36 -10.92 C:130 17.94 -12.32 C:130 19.15 -10.22 C:152 16.73 -8.82 C:103 13.08 -8.12 C:108 13.08 -10.92 O 15.51 -8.12 C:157 20.36 -12.32 C:152 11.87 -8.82 C:145 11.87 -10.22 C:123 17.94 -10.92 C:123 16.73 -10.22 C:175 15.51 -10.92 C:151 14.30 -8.82 C:117 14.30 -10.22 1 18 2 2 13 1 3 14 1 4 15 1 5 7 1 5 13 2 6 8 2 6 13 1 7 16 2 8 16 1 9 12 1 9 17 2 10 14 1 10 19 2 11 15 1 11 20 2 12 19 1 14 15 2 16 17 1 17 18 1 18 20 1 19 20 1', 'C15H10O5', 270.158, 'C+D', '4_71', 2910, '', '', '3', 1, NULL, NULL),
(11161, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O)[cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(O)c(O)cc1c2=O)cc3', '[CH3:55]O[c:159]3[cH:114][cH:130][c:125]([c:123]2[cH:152]o[c:151]1[cH:103][c:152](O)[c:145](O)[cH:108][c:117]1[c:175]2=O)[cH:130][cH:114]3', '21 23 C:104001 21.57 -13.75 O 15.51 -11.65 O 10.66 -7.44 O 10.66 -10.25 C:103 20.36 -10.25 C:105 19.15 -12.35 C:102 19.15 -9.55 C:106 17.94 -11.65 C:2 16.73 -8.15 C:8 13.08 -7.45 C:5 13.08 -10.25 O 21.57 -12.35 O 15.51 -7.45 C:104 20.36 -11.65 C:7 11.87 -8.15 C:6 11.87 -9.55 C:101 17.94 -10.25 C:3 16.73 -9.55 C:4 15.51 -10.25 C:9 14.30 -8.15 C:10 14.30 -9.55 1 12 1 2 19 2 3 15 1 4 16 1 5 7 2 5 14 1 6 8 1 6 14 2 7 17 1 8 17 2 9 13 1 9 18 2 10 15 1 10 20 2 11 16 1 11 21 2 12 14 1 13 20 1 15 16 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 21.57 -13.75 O 15.51 -11.65 O 10.66 -7.44 O 10.66 -10.25 C 20.36 -10.25 C 19.15 -12.35 C 19.15 -9.55 C 17.94 -11.65 C 16.73 -8.15 C 13.08 -7.45 C 13.08 -10.25 O 21.57 -12.35 O 15.51 -7.45 C 20.36 -11.65 C 11.87 -8.15 C 11.87 -9.55 C 17.94 -10.25 C 16.73 -9.55 C 15.51 -10.25 C 14.30 -8.15 C 14.30 -9.55 1 12 1 2 19 2 3 15 1 4 16 1 5 7 2 5 14 1 6 8 1 6 14 2 7 17 1 8 17 2 9 13 1 9 18 2 10 15 1 10 20 2 11 16 1 11 21 2 12 14 1 13 20 1 15 16 2 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:55 21.57 -13.75 O 15.51 -11.65 O 10.66 -7.44 O 10.66 -10.25 C:114 20.36 -10.25 C:114 19.15 -12.35 C:130 19.15 -9.55 C:130 17.94 -11.65 C:152 16.73 -8.15 C:103 13.08 -7.45 C:108 13.08 -10.25 O 21.57 -12.35 O 15.51 -7.45 C:159 20.36 -11.65 C:152 11.87 -8.15 C:145 11.87 -9.55 C:125 17.94 -10.25 C:123 16.73 -9.55 C:175 15.51 -10.25 C:151 14.30 -8.15 C:117 14.30 -9.55 1 12 1 2 19 2 3 15 1 4 16 1 5 7 2 5 14 1 6 8 1 6 14 2 7 17 1 8 17 2 9 13 1 9 18 2 10 15 1 10 20 2 11 16 1 11 21 2 12 14 1 13 20 1 15 16 2 17 18 1 18 19 1 19 21 1 20 21 1', 'C16H12O5', 284.168, 'C+D', '4_73', 2910, '', '', '3', 1, NULL, NULL),
(11162, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104002][C:104001](=O)O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[cH:6][c:5](O[C:5001]([CH3:5002])=O)[c:10]1[c:4]2=O)[cH:102][cH:103]3', 'CC(=O)Oc3ccc(c2coc1cc(OC(C)=O)cc(OC(C)=O)c1c2=O)cc3', '[CH3:9999][C:9999](=O)O[c:155]3[cH:122][cH:131][c:129]([c:126]2[cH:153]o[c:152]1[cH:109][c:158](O[C:9999]([CH3:9999])=O)[cH:114][c:152](O[C:9999]([CH3:9999])=O)[c:116]1[c:175]2=O)[cH:131][cH:122]3', '29 31 C:104002 20.34 -15.12 C:7002 11.87 -6.02 C:5002 11.87 -14.42 O 22.78 -15.12 O 9.44 -6.02 O 10.65 -12.32 O 15.50 -12.32 C:105 19.13 -13.02 C:103 20.34 -10.92 C:106 17.93 -12.32 C:102 19.13 -10.22 C:2 16.72 -8.82 C:6 11.87 -10.22 C:8 13.08 -8.12 O 21.55 -13.02 O 10.65 -8.12 O 13.08 -12.32 O 15.50 -8.12 C:104001 21.55 -14.42 C:7001 10.65 -6.72 C:5001 11.87 -13.02 C:104 20.34 -12.32 C:7 11.87 -8.82 C:101 17.93 -10.92 C:5 13.08 -10.92 C:3 16.72 -10.22 C:4 15.50 -10.92 C:9 14.29 -8.82 C:10 14.29 -10.22 1 19 1 2 20 1 3 21 1 4 19 2 5 20 2 6 21 2 7 27 2 8 10 1 8 22 2 9 11 2 9 22 1 10 24 2 11 24 1 12 18 1 12 26 2 13 23 2 13 25 1 14 23 1 14 28 2 15 19 1 15 22 1 16 20 1 16 23 1 17 21 1 17 25 1 18 28 1 24 26 1 25 29 2 26 27 1 27 29 1 28 29 1', '29 31 C 20.34 -15.12 C 11.87 -6.02 C 11.87 -14.42 O 22.78 -15.12 O 9.44 -6.02 O 10.65 -12.32 O 15.50 -12.32 C 19.13 -13.02 C 20.34 -10.92 C 17.93 -12.32 C 19.13 -10.22 C 16.72 -8.82 C 11.87 -10.22 C 13.08 -8.12 O 21.55 -13.02 O 10.65 -8.12 O 13.08 -12.32 O 15.50 -8.12 C 21.55 -14.42 C 10.65 -6.72 C 11.87 -13.02 C 20.34 -12.32 C 11.87 -8.82 C 17.93 -10.92 C 13.08 -10.92 C 16.72 -10.22 C 15.50 -10.92 C 14.29 -8.82 C 14.29 -10.22 1 19 1 2 20 1 3 21 1 4 19 2 5 20 2 6 21 2 7 27 2 8 10 1 8 22 2 9 11 2 9 22 1 10 24 2 11 24 1 12 18 1 12 26 2 13 23 2 13 25 1 14 23 1 14 28 2 15 19 1 15 22 1 16 20 1 16 23 1 17 21 1 17 25 1 18 28 1 24 26 1 25 29 2 26 27 1 27 29 1 28 29 1', '29 31 C 20.34 -15.12 C 11.87 -6.02 C 11.87 -14.42 O 22.78 -15.12 O 9.44 -6.02 O 10.65 -12.32 O 15.50 -12.32 C:122 19.13 -13.02 C:122 20.34 -10.92 C:131 17.93 -12.32 C:131 19.13 -10.22 C:153 16.72 -8.82 C:114 11.87 -10.22 C:109 13.08 -8.12 O 21.55 -13.02 O 10.65 -8.12 O 13.08 -12.32 O 15.50 -8.12 C 21.55 -14.42 C 10.65 -6.72 C 11.87 -13.02 C:155 20.34 -12.32 C:158 11.87 -8.82 C:129 17.93 -10.92 C:152 13.08 -10.92 C:126 16.72 -10.22 C:175 15.50 -10.92 C:152 14.29 -8.82 C:116 14.29 -10.22 1 19 1 2 20 1 3 21 1 4 19 2 5 20 2 6 21 2 7 27 2 8 10 1 8 22 2 9 11 2 9 22 1 10 24 2 11 24 1 12 18 1 12 26 2 13 23 2 13 25 1 14 23 1 14 28 2 15 19 1 15 22 1 16 20 1 16 23 1 17 21 1 17 25 1 18 28 1 24 26 1 25 29 2 26 27 1 27 29 1 28 29 1', 'C21H16O8', 396.22, 'C', '4_60', 2917, '', '', '3', 1, NULL, NULL),
(11163, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104002][C:104001](=O)O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[c:6](O[C:6001]([CH3:6002])=O)[cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'CC(=O)Oc3ccc(c2coc1cc(OC(C)=O)c(OC(C)=O)cc1c2=O)cc3', '[CH3:21][C:169](=O)O[c:151]3[cH:122][cH:131][c:130]([c:124]2[cH:155]o[c:141]1[cH:120][c:154](O[C:170]([CH3:21])=O)[c:147](O[C:168]([CH3:21])=O)[cH:114][c:123]1[c:175]2=O)[cH:131][cH:122]3', '29 31 C:104002 23.41 -15.13 C:7002 10.07 -6.03 C:6002 8.86 -10.93 O 20.98 -15.13 O 12.49 -6.03 O 10.07 -8.83 O 16.12 -12.33 C:105 19.77 -13.03 C:103 20.98 -10.93 C:106 18.55 -12.33 C:102 19.77 -10.23 C:2 17.34 -8.83 C:8 13.70 -8.13 C:5 13.70 -10.93 O 22.19 -13.03 O 11.28 -8.13 O 11.28 -10.93 O 16.12 -8.13 C:104001 22.19 -14.43 C:7001 11.28 -6.73 C:6001 10.07 -10.23 C:104 20.98 -12.33 C:101 18.55 -10.93 C:7 12.49 -8.83 C:6 12.49 -10.23 C:3 17.34 -10.23 C:4 16.12 -10.93 C:9 14.91 -8.83 C:10 14.91 -10.23 1 19 1 2 20 1 3 21 1 4 19 2 5 20 2 6 21 2 7 27 2 8 10 1 8 22 2 9 11 2 9 22 1 10 23 2 11 23 1 12 18 1 12 26 2 13 24 1 13 28 2 14 25 1 14 29 2 15 19 1 15 22 1 16 20 1 16 24 1 17 21 1 17 25 1 18 28 1 23 26 1 24 25 2 26 27 1 27 29 1 28 29 1', '29 31 C 23.41 -15.13 C 10.07 -6.03 C 8.86 -10.93 O 20.98 -15.13 O 12.49 -6.03 O 10.07 -8.83 O 16.12 -12.33 C 19.77 -13.03 C 20.98 -10.93 C 18.55 -12.33 C 19.77 -10.23 C 17.34 -8.83 C 13.70 -8.13 C 13.70 -10.93 O 22.19 -13.03 O 11.28 -8.13 O 11.28 -10.93 O 16.12 -8.13 C 22.19 -14.43 C 11.28 -6.73 C 10.07 -10.23 C 20.98 -12.33 C 18.55 -10.93 C 12.49 -8.83 C 12.49 -10.23 C 17.34 -10.23 C 16.12 -10.93 C 14.91 -8.83 C 14.91 -10.23 1 19 1 2 20 1 3 21 1 4 19 2 5 20 2 6 21 2 7 27 2 8 10 1 8 22 2 9 11 2 9 22 1 10 23 2 11 23 1 12 18 1 12 26 2 13 24 1 13 28 2 14 25 1 14 29 2 15 19 1 15 22 1 16 20 1 16 24 1 17 21 1 17 25 1 18 28 1 23 26 1 24 25 2 26 27 1 27 29 1 28 29 1', '29 31 C:21 23.41 -15.13 C:21 10.07 -6.03 C:21 8.86 -10.93 O 20.98 -15.13 O 12.49 -6.03 O 10.07 -8.83 O 16.12 -12.33 C:122 19.77 -13.03 C:122 20.98 -10.93 C:131 18.55 -12.33 C:131 19.77 -10.23 C:155 17.34 -8.83 C:120 13.70 -8.13 C:114 13.70 -10.93 O 22.19 -13.03 O 11.28 -8.13 O 11.28 -10.93 O 16.12 -8.13 C:169 22.19 -14.43 C:170 11.28 -6.73 C:168 10.07 -10.23 C:151 20.98 -12.33 C:130 18.55 -10.93 C:154 12.49 -8.83 C:147 12.49 -10.23 C:124 17.34 -10.23 C:175 16.12 -10.93 C:141 14.91 -8.83 C:123 14.91 -10.23 1 19 1 2 20 1 3 21 1 4 19 2 5 20 2 6 21 2 7 27 2 8 10 1 8 22 2 9 11 2 9 22 1 10 23 2 11 23 1 12 18 1 12 26 2 13 24 1 13 28 2 14 25 1 14 29 2 15 19 1 15 22 1 16 20 1 16 24 1 17 21 1 17 25 1 18 28 1 23 26 1 24 25 2 26 27 1 27 29 1 28 29 1', 'C21H16O8', 396.22, 'C+D', '4_72', 2910, '', '', '3', 1, NULL, NULL),
(11164, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1cc(OC(C)=O)ccc1c2=O)cc3', '[CH3:55]O[c:160]3[cH:114][cH:130][c:124]([c:125]2[cH:152]o[c:157]1[cH:111][c:154](O[C:168]([CH3:21])=O)[cH:119][cH:128][c:122]1[c:176]2=O)[cH:130][cH:114]3', '23 25 C:104001 22.18 -14.76 C:7002 10.05 -6.36 O 12.48 -6.36 O 16.11 -12.66 C:105 19.76 -13.36 C:103 20.97 -11.26 C:106 18.55 -12.66 C:102 19.76 -10.56 C:6 12.48 -10.56 C:5 13.69 -11.26 C:2 17.33 -9.16 C:8 13.69 -8.46 O 22.18 -13.36 O 11.27 -8.46 O 16.11 -8.46 C:7001 11.27 -7.06 C:104 20.97 -12.66 C:7 12.48 -9.16 C:101 18.55 -11.26 C:3 17.33 -10.56 C:4 16.11 -11.26 C:9 14.90 -9.16 C:10 14.90 -10.56 1 13 1 2 16 1 3 16 2 4 21 2 5 7 1 5 17 2 6 8 2 6 17 1 7 19 2 8 19 1 9 10 1 9 18 2 10 23 2 11 15 1 11 20 2 12 18 1 12 22 2 13 17 1 14 16 1 14 18 1 15 22 1 19 20 1 20 21 1 21 23 1 22 23 1', '23 25 C 22.18 -14.76 C 10.05 -6.36 O 12.48 -6.36 O 16.11 -12.66 C 19.76 -13.36 C 20.97 -11.26 C 18.55 -12.66 C 19.76 -10.56 C 12.48 -10.56 C 13.69 -11.26 C 17.33 -9.16 C 13.69 -8.46 O 22.18 -13.36 O 11.27 -8.46 O 16.11 -8.46 C 11.27 -7.06 C 20.97 -12.66 C 12.48 -9.16 C 18.55 -11.26 C 17.33 -10.56 C 16.11 -11.26 C 14.90 -9.16 C 14.90 -10.56 1 13 1 2 16 1 3 16 2 4 21 2 5 7 1 5 17 2 6 8 2 6 17 1 7 19 2 8 19 1 9 10 1 9 18 2 10 23 2 11 15 1 11 20 2 12 18 1 12 22 2 13 17 1 14 16 1 14 18 1 15 22 1 19 20 1 20 21 1 21 23 1 22 23 1', '23 25 C:55 22.18 -14.76 C:21 10.05 -6.36 O 12.48 -6.36 O 16.11 -12.66 C:114 19.76 -13.36 C:114 20.97 -11.26 C:130 18.55 -12.66 C:130 19.76 -10.56 C:119 12.48 -10.56 C:128 13.69 -11.26 C:152 17.33 -9.16 C:111 13.69 -8.46 O 22.18 -13.36 O 11.27 -8.46 O 16.11 -8.46 C:168 11.27 -7.06 C:160 20.97 -12.66 C:154 12.48 -9.16 C:124 18.55 -11.26 C:125 17.33 -10.56 C:176 16.11 -11.26 C:157 14.90 -9.16 C:122 14.90 -10.56 1 13 1 2 16 1 3 16 2 4 21 2 5 7 1 5 17 2 6 8 2 6 17 1 7 19 2 8 19 1 9 10 1 9 18 2 10 23 2 11 15 1 11 20 2 12 18 1 12 22 2 13 17 1 14 16 1 14 18 1 15 22 1 19 20 1 20 21 1 21 23 1 22 23 1', 'C18H14O5', 310.19, 'C', '4_54', 2908, '', '', '3', 1, NULL, NULL),
(11165, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104002][C:104001](=O)O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'CC(=O)Oc3ccc(c2coc1cc(OC(C)=O)ccc1c2=O)cc3', '[CH3:21][C:170](=O)O[c:151]3[cH:122][cH:130][c:129]([c:125]2[cH:153]o[c:155]1[cH:111][c:157](O[C:169]([CH3:21])=O)[cH:120][cH:128][c:123]1[c:176]2=O)[cH:130][cH:122]3', '25 27 C:104002 22.78 -15.13 C:7002 9.46 -6.01 O 20.35 -15.13 O 11.87 -6.01 O 15.50 -12.33 C:105 19.14 -13.03 C:103 20.35 -10.93 C:106 17.93 -12.33 C:102 19.14 -10.23 C:6 11.87 -10.23 C:5 13.08 -10.93 C:2 16.72 -8.83 C:8 13.08 -8.13 O 21.56 -13.03 O 10.66 -8.13 O 15.50 -8.13 C:104001 21.56 -14.43 C:7001 10.66 -6.72 C:104 20.35 -12.33 C:7 11.87 -8.83 C:101 17.93 -10.93 C:3 16.72 -10.23 C:4 15.50 -10.93 C:9 14.29 -8.83 C:10 14.29 -10.23 1 17 1 2 18 1 3 17 2 4 18 2 5 23 2 6 8 1 6 19 2 7 9 2 7 19 1 8 21 2 9 21 1 10 11 1 10 20 2 11 25 2 12 16 1 12 22 2 13 20 1 13 24 2 14 17 1 14 19 1 15 18 1 15 20 1 16 24 1 21 22 1 22 23 1 23 25 1 24 25 1', '25 27 C 22.78 -15.13 C 9.46 -6.01 O 20.35 -15.13 O 11.87 -6.01 O 15.50 -12.33 C 19.14 -13.03 C 20.35 -10.93 C 17.93 -12.33 C 19.14 -10.23 C 11.87 -10.23 C 13.08 -10.93 C 16.72 -8.83 C 13.08 -8.13 O 21.56 -13.03 O 10.66 -8.13 O 15.50 -8.13 C 21.56 -14.43 C 10.66 -6.72 C 20.35 -12.33 C 11.87 -8.83 C 17.93 -10.93 C 16.72 -10.23 C 15.50 -10.93 C 14.29 -8.83 C 14.29 -10.23 1 17 1 2 18 1 3 17 2 4 18 2 5 23 2 6 8 1 6 19 2 7 9 2 7 19 1 8 21 2 9 21 1 10 11 1 10 20 2 11 25 2 12 16 1 12 22 2 13 20 1 13 24 2 14 17 1 14 19 1 15 18 1 15 20 1 16 24 1 21 22 1 22 23 1 23 25 1 24 25 1', '25 27 C:21 22.78 -15.13 C:21 9.46 -6.01 O 20.35 -15.13 O 11.87 -6.01 O 15.50 -12.33 C:122 19.14 -13.03 C:122 20.35 -10.93 C:130 17.93 -12.33 C:130 19.14 -10.23 C:120 11.87 -10.23 C:128 13.08 -10.93 C:153 16.72 -8.83 C:111 13.08 -8.13 O 21.56 -13.03 O 10.66 -8.13 O 15.50 -8.13 C:170 21.56 -14.43 C:169 10.66 -6.72 C:151 20.35 -12.33 C:157 11.87 -8.83 C:129 17.93 -10.93 C:125 16.72 -10.23 C:176 15.50 -10.93 C:155 14.29 -8.83 C:123 14.29 -10.23 1 17 1 2 18 1 3 17 2 4 18 2 5 23 2 6 8 1 6 19 2 7 9 2 7 19 1 8 21 2 9 21 1 10 11 1 10 20 2 11 25 2 12 16 1 12 22 2 13 20 1 13 24 2 14 17 1 14 19 1 15 18 1 15 20 1 16 24 1 21 22 1 22 23 1 23 25 1 24 25 1', 'C19H14O6', 338.2, 'C+D', '4_52', 2910, '', '', '3', 1, NULL, NULL),
(11166, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:102][cH:103][c:104](O[C:104001]([CH3:104002])=O)[cH:105][cH:106]1)[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccc(OC(C)=O)cc1)coc2c3', '[CH3:56]O[c:164]3[cH:115][cH:128][c:119]2[c:176](=O)[c:125]([c:130]1[cH:130][cH:122][c:151](O[C:170]([CH3:21])=O)[cH:122][cH:130]1)[cH:153]o[c:158]2[cH:100]3', '23 25 C:7001 10.05 -6.39 C:104002 22.17 -14.80 O 19.75 -14.80 O 14.90 -11.99 C:103 19.75 -10.59 C:105 18.54 -12.69 C:102 18.54 -9.89 C:106 17.33 -11.99 C:6 11.26 -9.89 C:5 12.47 -10.59 C:2 16.12 -8.49 C:8 12.47 -7.79 O 10.05 -7.79 O 20.96 -12.69 O 14.90 -7.79 C:104001 20.96 -14.10 C:104 19.75 -11.99 C:7 11.26 -8.49 C:101 17.33 -10.59 C:3 16.12 -9.89 C:4 14.90 -10.59 C:9 13.69 -8.49 C:10 13.69 -9.89 1 13 1 2 16 1 3 16 2 4 21 2 5 7 2 5 17 1 6 8 1 6 17 2 7 19 1 8 19 2 9 10 1 9 18 2 10 23 2 11 15 1 11 20 2 12 18 1 12 22 2 13 18 1 14 16 1 14 17 1 15 22 1 19 20 1 20 21 1 21 23 1 22 23 1', '23 25 C 10.05 -6.39 C 22.17 -14.80 O 19.75 -14.80 O 14.90 -11.99 C 19.75 -10.59 C 18.54 -12.69 C 18.54 -9.89 C 17.33 -11.99 C 11.26 -9.89 C 12.47 -10.59 C 16.12 -8.49 C 12.47 -7.79 O 10.05 -7.79 O 20.96 -12.69 O 14.90 -7.79 C 20.96 -14.10 C 19.75 -11.99 C 11.26 -8.49 C 17.33 -10.59 C 16.12 -9.89 C 14.90 -10.59 C 13.69 -8.49 C 13.69 -9.89 1 13 1 2 16 1 3 16 2 4 21 2 5 7 2 5 17 1 6 8 1 6 17 2 7 19 1 8 19 2 9 10 1 9 18 2 10 23 2 11 15 1 11 20 2 12 18 1 12 22 2 13 18 1 14 16 1 14 17 1 15 22 1 19 20 1 20 21 1 21 23 1 22 23 1', '23 25 C:56 10.05 -6.39 C:21 22.17 -14.80 O 19.75 -14.80 O 14.90 -11.99 C:122 19.75 -10.59 C:122 18.54 -12.69 C:130 18.54 -9.89 C:130 17.33 -11.99 C:115 11.26 -9.89 C:128 12.47 -10.59 C:153 16.12 -8.49 C:100 12.47 -7.79 O 10.05 -7.79 O 20.96 -12.69 O 14.90 -7.79 C:170 20.96 -14.10 C:151 19.75 -11.99 C:164 11.26 -8.49 C:130 17.33 -10.59 C:125 16.12 -9.89 C:176 14.90 -10.59 C:158 13.69 -8.49 C:119 13.69 -9.89 1 13 1 2 16 1 3 16 2 4 21 2 5 7 2 5 17 1 6 8 1 6 17 2 7 19 1 8 19 2 9 10 1 9 18 2 10 23 2 11 15 1 11 20 2 12 18 1 12 22 2 13 18 1 14 16 1 14 17 1 15 22 1 19 20 1 20 21 1 21 23 1 22 23 1', 'C18H14O5', 310.19, 'C', '4_56', 2908, '', '', '3', 1, NULL, NULL),
(11167, 'Isoformononetin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:2]o[c:9]2[cH:8]3', 'COc3ccc2c(=O)c(c1ccc(O)cc1)coc2c3', '[CH3:56]O[c:164]3[cH:114][cH:127][c:118]2[c:175](=O)[c:124]([c:122]1[cH:130][cH:115][c:158](O)[cH:115][cH:130]1)[cH:152]o[c:157]2[cH:100]3', '20 22 C:7001 10.66 -7.45 O 15.50 -13.05 O 21.57 -13.75 C:103 20.35 -11.65 C:105 19.14 -13.75 C:102 19.14 -10.95 C:106 17.93 -13.05 C:6 11.87 -10.95 C:5 13.08 -11.65 C:2 16.72 -9.55 C:8 13.08 -8.85 O 10.66 -8.85 O 15.50 -8.85 C:104 20.35 -13.05 C:7 11.87 -9.55 C:101 17.93 -11.65 C:3 16.72 -10.95 C:4 15.50 -11.65 C:9 14.29 -9.55 C:10 14.29 -10.95 1 12 1 2 18 2 3 14 1 4 6 2 4 14 1 5 7 1 5 14 2 6 16 1 7 16 2 8 9 1 8 15 2 9 20 2 10 13 1 10 17 2 11 15 1 11 19 2 12 15 1 13 19 1 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 C 10.66 -7.45 O 15.50 -13.05 O 21.57 -13.75 C 20.35 -11.65 C 19.14 -13.75 C 19.14 -10.95 C 17.93 -13.05 C 11.87 -10.95 C 13.08 -11.65 C 16.72 -9.55 C 13.08 -8.85 O 10.66 -8.85 O 15.50 -8.85 C 20.35 -13.05 C 11.87 -9.55 C 17.93 -11.65 C 16.72 -10.95 C 15.50 -11.65 C 14.29 -9.55 C 14.29 -10.95 1 12 1 2 18 2 3 14 1 4 6 2 4 14 1 5 7 1 5 14 2 6 16 1 7 16 2 8 9 1 8 15 2 9 20 2 10 13 1 10 17 2 11 15 1 11 19 2 12 15 1 13 19 1 16 17 1 17 18 1 18 20 1 19 20 1', '20 22 C:56 10.66 -7.45 O 15.50 -13.05 O 21.57 -13.75 C:115 20.35 -11.65 C:115 19.14 -13.75 C:130 19.14 -10.95 C:130 17.93 -13.05 C:114 11.87 -10.95 C:127 13.08 -11.65 C:152 16.72 -9.55 C:100 13.08 -8.85 O 10.66 -8.85 O 15.50 -8.85 C:158 20.35 -13.05 C:164 11.87 -9.55 C:122 17.93 -11.65 C:124 16.72 -10.95 C:175 15.50 -11.65 C:157 14.29 -9.55 C:118 14.29 -10.95 1 12 1 2 18 2 3 14 1 4 6 2 4 14 1 5 7 1 5 14 2 6 16 1 7 16 2 8 9 1 8 15 2 9 20 2 10 13 1 10 17 2 11 15 1 11 19 2 12 15 1 13 19 1 16 17 1 17 18 1 18 20 1 19 20 1', 'C16H12O4', 268.169, 'C+D', '4_55', 2908, '', '', '3', 1, NULL, NULL),
(11168, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[cH:6][cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(OC)ccc1c2=O)cc3', '[CH3:56]O[c:159]3[cH:114][cH:130][c:124]([c:125]2[cH:152]o[c:158]1[cH:100][c:164](O[CH3:55])[cH:114][cH:128][c:118]1[c:176]2=O)[cH:130][cH:114]3', '21 23 C:104001 21.55 -14.42 C:7001 10.65 -6.72 O 15.48 -12.32 C:103 20.34 -10.92 C:105 19.13 -13.02 C:102 19.13 -10.22 C:106 17.91 -12.32 C:6 11.86 -10.22 C:5 13.06 -10.92 C:2 16.70 -8.82 C:8 13.06 -8.11 O 21.55 -13.02 O 10.65 -8.11 O 15.48 -8.11 C:104 20.34 -12.32 C:7 11.86 -8.82 C:101 17.91 -10.92 C:3 16.70 -10.22 C:4 15.48 -10.92 C:9 14.27 -8.82 C:10 14.27 -10.22 1 12 1 2 13 1 3 19 2 4 6 2 4 15 1 5 7 1 5 15 2 6 17 1 7 17 2 8 9 1 8 16 2 9 21 2 10 14 1 10 18 2 11 16 1 11 20 2 12 15 1 13 16 1 14 20 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 21.55 -14.42 C 10.65 -6.72 O 15.48 -12.32 C 20.34 -10.92 C 19.13 -13.02 C 19.13 -10.22 C 17.91 -12.32 C 11.86 -10.22 C 13.06 -10.92 C 16.70 -8.82 C 13.06 -8.11 O 21.55 -13.02 O 10.65 -8.11 O 15.48 -8.11 C 20.34 -12.32 C 11.86 -8.82 C 17.91 -10.92 C 16.70 -10.22 C 15.48 -10.92 C 14.27 -8.82 C 14.27 -10.22 1 12 1 2 13 1 3 19 2 4 6 2 4 15 1 5 7 1 5 15 2 6 17 1 7 17 2 8 9 1 8 16 2 9 21 2 10 14 1 10 18 2 11 16 1 11 20 2 12 15 1 13 16 1 14 20 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:56 21.55 -14.42 C:55 10.65 -6.72 O 15.48 -12.32 C:114 20.34 -10.92 C:114 19.13 -13.02 C:130 19.13 -10.22 C:130 17.91 -12.32 C:114 11.86 -10.22 C:128 13.06 -10.92 C:152 16.70 -8.82 C:100 13.06 -8.11 O 21.55 -13.02 O 10.65 -8.11 O 15.48 -8.11 C:159 20.34 -12.32 C:164 11.86 -8.82 C:124 17.91 -10.92 C:125 16.70 -10.22 C:176 15.48 -10.92 C:158 14.27 -8.82 C:118 14.27 -10.22 1 12 1 2 13 1 3 19 2 4 6 2 4 15 1 5 7 1 5 15 2 6 17 1 7 17 2 8 9 1 8 16 2 9 21 2 10 14 1 10 18 2 11 16 1 11 20 2 12 15 1 13 16 1 14 20 1 17 18 1 18 19 1 19 21 1 20 21 1', 'C17H14O4', 282.18, 'C', '4_57', 2908, '', '', '3', 1, NULL, NULL),
(11169, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104002][C:104001](=O)O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[c:6](O[C:6001]([CH3:6002])=O)[c:5](O[C:5001]([CH3:5002])=O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'CC(=O)Oc3ccc(c2coc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1c2=O)cc3', '[CH3:21][C:167](=O)O[c:154]3[cH:122][cH:130][c:129]([c:125]2[cH:153]o[c:147]1[cH:110][c:151](O[C:169]([CH3:21])=O)[c:133](O[C:168]([CH3:20])=O)[c:142](O[C:167]([CH3:21])=O)[c:116]1[c:174]2=O)[cH:130][cH:122]3', '33 35 C:104002 23.40 -15.12 C:7002 10.06 -6.01 C:6002 8.85 -10.92 C:5002 12.48 -14.42 O 20.97 -15.12 O 12.48 -6.01 O 10.06 -8.82 O 11.27 -12.32 O 16.10 -12.32 C:103 20.97 -10.92 C:105 19.74 -13.02 C:102 19.74 -10.22 C:106 18.53 -12.32 C:2 17.32 -8.82 C:8 13.69 -8.12 O 22.17 -13.02 O 11.27 -8.12 O 11.27 -10.92 O 13.69 -12.32 O 16.10 -8.12 C:104001 22.17 -14.42 C:7001 11.27 -6.72 C:6001 10.06 -10.22 C:5001 12.48 -13.02 C:104 20.97 -12.32 C:101 18.53 -10.92 C:7 12.48 -8.82 C:3 17.32 -10.22 C:6 12.48 -10.22 C:5 13.69 -10.92 C:4 16.10 -10.92 C:9 14.89 -8.82 C:10 14.89 -10.22 1 21 1 2 22 1 3 23 1 4 24 1 5 21 2 6 22 2 7 23 2 8 24 2 9 31 2 10 12 2 10 25 1 11 13 1 11 25 2 12 26 1 13 26 2 14 20 1 14 28 2 15 27 1 15 32 2 16 21 1 16 25 1 17 22 1 17 27 1 18 23 1 18 29 1 19 24 1 19 30 1 20 32 1 26 28 1 27 29 2 28 31 1 29 30 1 30 33 2 31 33 1 32 33 1', '33 35 C 23.40 -15.12 C 10.06 -6.01 C 8.85 -10.92 C 12.48 -14.42 O 20.97 -15.12 O 12.48 -6.01 O 10.06 -8.82 O 11.27 -12.32 O 16.10 -12.32 C 20.97 -10.92 C 19.74 -13.02 C 19.74 -10.22 C 18.53 -12.32 C 17.32 -8.82 C 13.69 -8.12 O 22.17 -13.02 O 11.27 -8.12 O 11.27 -10.92 O 13.69 -12.32 O 16.10 -8.12 C 22.17 -14.42 C 11.27 -6.72 C 10.06 -10.22 C 12.48 -13.02 C 20.97 -12.32 C 18.53 -10.92 C 12.48 -8.82 C 17.32 -10.22 C 12.48 -10.22 C 13.69 -10.92 C 16.10 -10.92 C 14.89 -8.82 C 14.89 -10.22 1 21 1 2 22 1 3 23 1 4 24 1 5 21 2 6 22 2 7 23 2 8 24 2 9 31 2 10 12 2 10 25 1 11 13 1 11 25 2 12 26 1 13 26 2 14 20 1 14 28 2 15 27 1 15 32 2 16 21 1 16 25 1 17 22 1 17 27 1 18 23 1 18 29 1 19 24 1 19 30 1 20 32 1 26 28 1 27 29 2 28 31 1 29 30 1 30 33 2 31 33 1 32 33 1', '33 35 C:21 23.40 -15.12 C:21 10.06 -6.01 C:20 8.85 -10.92 C:21 12.48 -14.42 O 20.97 -15.12 O 12.48 -6.01 O 10.06 -8.82 O 11.27 -12.32 O 16.10 -12.32 C:122 20.97 -10.92 C:122 19.74 -13.02 C:130 19.74 -10.22 C:130 18.53 -12.32 C:153 17.32 -8.82 C:110 13.69 -8.12 O 22.17 -13.02 O 11.27 -8.12 O 11.27 -10.92 O 13.69 -12.32 O 16.10 -8.12 C:167 22.17 -14.42 C:169 11.27 -6.72 C:168 10.06 -10.22 C:167 12.48 -13.02 C:154 20.97 -12.32 C:129 18.53 -10.92 C:151 12.48 -8.82 C:125 17.32 -10.22 C:133 12.48 -10.22 C:142 13.69 -10.92 C:174 16.10 -10.92 C:147 14.89 -8.82 C:116 14.89 -10.22 1 21 1 2 22 1 3 23 1 4 24 1 5 21 2 6 22 2 7 23 2 8 24 2 9 31 2 10 12 2 10 25 1 11 13 1 11 25 2 12 26 1 13 26 2 14 20 1 14 28 2 15 27 1 15 32 2 16 21 1 16 25 1 17 22 1 17 27 1 18 23 1 18 29 1 19 24 1 19 30 1 20 32 1 26 28 1 27 29 2 28 31 1 29 30 1 30 33 2 31 33 1 32 33 1', 'C23H18O10', 454.24, 'A', '4_98', 2902, '', '', '3', 1, NULL, NULL),
(11170, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[c:6](O[CH3:6001])[c:5](O[C:5001]([CH3:5002])=O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(OC(C)=O)c(OC)c(OC(C)=O)c1c2=O)cc3', '[CH3:55]O[c:160]3[cH:114][cH:130][c:126]([c:124]2[cH:152]o[c:153]1[cH:110][c:148](O[C:169]([CH3:21])=O)[c:142](O[CH3:62])[c:143](O[C:168]([CH3:21])=O)[c:117]1[c:175]2=O)[cH:130][cH:114]3', '29 31 C:104001 22.21 -14.79 C:6001 10.09 -10.59 C:7002 10.09 -6.39 C:5002 12.52 -14.79 O 12.52 -6.39 O 11.30 -12.69 O 16.14 -12.69 C:103 20.99 -11.29 C:105 19.77 -13.39 C:102 19.77 -10.59 C:106 18.56 -12.69 C:2 17.35 -9.20 C:8 13.73 -8.50 O 22.21 -13.39 O 11.30 -11.29 O 11.30 -8.50 O 13.73 -12.69 O 16.14 -8.50 C:7001 11.30 -7.10 C:5001 12.52 -13.39 C:104 20.99 -12.69 C:101 18.56 -11.29 C:7 12.52 -9.20 C:3 17.35 -10.59 C:6 12.52 -10.59 C:5 13.73 -11.29 C:4 16.14 -11.29 C:9 14.93 -9.20 C:10 14.93 -10.59 1 14 1 2 15 1 3 19 1 4 20 1 5 19 2 6 20 2 7 27 2 8 10 2 8 21 1 9 11 1 9 21 2 10 22 1 11 22 2 12 18 1 12 24 2 13 23 1 13 28 2 14 21 1 15 25 1 16 19 1 16 23 1 17 20 1 17 26 1 18 28 1 22 24 1 23 25 2 24 27 1 25 26 1 26 29 2 27 29 1 28 29 1', '29 31 C 22.21 -14.79 C 10.09 -10.59 C 10.09 -6.39 C 12.52 -14.79 O 12.52 -6.39 O 11.30 -12.69 O 16.14 -12.69 C 20.99 -11.29 C 19.77 -13.39 C 19.77 -10.59 C 18.56 -12.69 C 17.35 -9.20 C 13.73 -8.50 O 22.21 -13.39 O 11.30 -11.29 O 11.30 -8.50 O 13.73 -12.69 O 16.14 -8.50 C 11.30 -7.10 C 12.52 -13.39 C 20.99 -12.69 C 18.56 -11.29 C 12.52 -9.20 C 17.35 -10.59 C 12.52 -10.59 C 13.73 -11.29 C 16.14 -11.29 C 14.93 -9.20 C 14.93 -10.59 1 14 1 2 15 1 3 19 1 4 20 1 5 19 2 6 20 2 7 27 2 8 10 2 8 21 1 9 11 1 9 21 2 10 22 1 11 22 2 12 18 1 12 24 2 13 23 1 13 28 2 14 21 1 15 25 1 16 19 1 16 23 1 17 20 1 17 26 1 18 28 1 22 24 1 23 25 2 24 27 1 25 26 1 26 29 2 27 29 1 28 29 1', '29 31 C:55 22.21 -14.79 C:62 10.09 -10.59 C:21 10.09 -6.39 C:21 12.52 -14.79 O 12.52 -6.39 O 11.30 -12.69 O 16.14 -12.69 C:114 20.99 -11.29 C:114 19.77 -13.39 C:130 19.77 -10.59 C:130 18.56 -12.69 C:152 17.35 -9.20 C:110 13.73 -8.50 O 22.21 -13.39 O 11.30 -11.29 O 11.30 -8.50 O 13.73 -12.69 O 16.14 -8.50 C:169 11.30 -7.10 C:168 12.52 -13.39 C:160 20.99 -12.69 C:126 18.56 -11.29 C:148 12.52 -9.20 C:124 17.35 -10.59 C:142 12.52 -10.59 C:143 13.73 -11.29 C:175 16.14 -11.29 C:153 14.93 -9.20 C:117 14.93 -10.59 1 14 1 2 15 1 3 19 1 4 20 1 5 19 2 6 20 2 7 27 2 8 10 2 8 21 1 9 11 1 9 21 2 10 22 1 11 22 2 12 18 1 12 24 2 13 23 1 13 28 2 14 21 1 15 25 1 16 19 1 16 23 1 17 20 1 17 26 1 18 28 1 22 24 1 23 25 2 24 27 1 25 26 1 26 29 2 27 29 1 28 29 1', 'C21H18O8', 398.22, 'D', '4_101', 2902, '', '', '3', 1, NULL, NULL),
(11171, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[c:5](O[C:5001]([CH3:5002])=O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1cc(OC)c(OC)c(OC(C)=O)c1c2=O)cc3', '[CH3:21]O[c:160]3[cH:114][cH:130][c:124]([c:126]2[cH:151]o[c:154]1[cH:98][c:158](O[CH3:170])[c:140](O[CH3:62])[c:143](O[C:55]([CH3:56])=O)[c:112]1[c:175]2=O)[cH:130][cH:114]3', '27 29 C:104001 22.19 -14.43 C:7001 11.27 -6.73 C:6001 10.06 -10.23 C:5002 12.48 -14.43 O 11.27 -12.33 O 16.10 -12.33 C:103 20.97 -10.93 C:105 19.74 -13.03 C:102 19.74 -10.23 C:106 18.53 -12.33 C:2 17.32 -8.83 C:8 13.69 -8.13 O 22.19 -13.03 O 11.27 -8.13 O 11.27 -10.93 O 13.69 -12.33 O 16.10 -8.13 C:5001 12.48 -13.03 C:104 20.97 -12.33 C:101 18.53 -10.93 C:7 12.48 -8.83 C:3 17.32 -10.23 C:6 12.48 -10.23 C:5 13.69 -10.93 C:4 16.10 -10.93 C:9 14.89 -8.83 C:10 14.89 -10.23 1 13 1 2 14 1 3 15 1 4 18 1 5 18 2 6 25 2 7 9 2 7 19 1 8 10 1 8 19 2 9 20 1 10 20 2 11 17 1 11 22 2 12 21 1 12 26 2 13 19 1 14 21 1 15 23 1 16 18 1 16 24 1 17 26 1 20 22 1 21 23 2 22 25 1 23 24 1 24 27 2 25 27 1 26 27 1', '27 29 C 22.19 -14.43 C 11.27 -6.73 C 10.06 -10.23 C 12.48 -14.43 O 11.27 -12.33 O 16.10 -12.33 C 20.97 -10.93 C 19.74 -13.03 C 19.74 -10.23 C 18.53 -12.33 C 17.32 -8.83 C 13.69 -8.13 O 22.19 -13.03 O 11.27 -8.13 O 11.27 -10.93 O 13.69 -12.33 O 16.10 -8.13 C 12.48 -13.03 C 20.97 -12.33 C 18.53 -10.93 C 12.48 -8.83 C 17.32 -10.23 C 12.48 -10.23 C 13.69 -10.93 C 16.10 -10.93 C 14.89 -8.83 C 14.89 -10.23 1 13 1 2 14 1 3 15 1 4 18 1 5 18 2 6 25 2 7 9 2 7 19 1 8 10 1 8 19 2 9 20 1 10 20 2 11 17 1 11 22 2 12 21 1 12 26 2 13 19 1 14 21 1 15 23 1 16 18 1 16 24 1 17 26 1 20 22 1 21 23 2 22 25 1 23 24 1 24 27 2 25 27 1 26 27 1', '27 29 C:21 22.19 -14.43 C:170 11.27 -6.73 C:62 10.06 -10.23 C:56 12.48 -14.43 O 11.27 -12.33 O 16.10 -12.33 C:114 20.97 -10.93 C:114 19.74 -13.03 C:130 19.74 -10.23 C:130 18.53 -12.33 C:151 17.32 -8.83 C:98 13.69 -8.13 O 22.19 -13.03 O 11.27 -8.13 O 11.27 -10.93 O 13.69 -12.33 O 16.10 -8.13 C:55 12.48 -13.03 C:160 20.97 -12.33 C:124 18.53 -10.93 C:158 12.48 -8.83 C:126 17.32 -10.23 C:140 12.48 -10.23 C:143 13.69 -10.93 C:175 16.10 -10.93 C:154 14.89 -8.83 C:112 14.89 -10.23 1 13 1 2 14 1 3 15 1 4 18 1 5 18 2 6 25 2 7 9 2 7 19 1 8 10 1 8 19 2 9 20 1 10 20 2 11 17 1 11 22 2 12 21 1 12 26 2 13 19 1 14 21 1 15 23 1 16 18 1 16 24 1 17 26 1 20 22 1 21 23 2 22 25 1 23 24 1 24 27 2 25 27 1 26 27 1', 'C20H18O7', 370.21, 'D', '4_103', 2902, '', '', '3', 1, NULL, NULL),
(11172, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[c:3]4[cH:2]o[c:9]3[cH:8][c:7](O[C:7001]([CH3:7002])=O)[cH:6][cH:5][c:10]3[c:4]4=O', 'COc2cc1OCOc1cc2c4coc3cc(OC(C)=O)ccc3c4=O', '[CH3:57]O[c:153]2[cH:95][c:148]1O[CH2:101]O[c:141]1[cH:111][c:112]2[c:122]4[cH:154]o[c:155]3[cH:111][c:156](O[C:168]([CH3:21])=O)[cH:119][cH:127][c:122]3[c:175]4=O', '26 29 C:102001 21.06 -8.44 C:7002 10.19 -6.34 O 12.58 -6.34 O 16.20 -12.64 C:6 12.58 -10.55 C:5 13.79 -11.25 C:2 17.42 -9.15 C:103 21.06 -11.25 C:106 18.63 -12.64 C:8 13.79 -8.44 C:104001 21.53 -14.86 O 19.84 -9.15 O 22.10 -13.57 O 20.14 -14.72 O 11.38 -8.44 O 16.20 -8.44 C:7001 11.38 -7.04 C:7 12.58 -9.15 C:102 19.84 -10.55 C:104 21.06 -12.64 C:105 19.84 -13.34 C:101 18.63 -11.25 C:3 17.42 -10.55 C:4 16.20 -11.25 C:9 14.99 -9.15 C:10 14.99 -10.55 1 12 1 2 17 1 3 17 2 4 24 2 5 6 1 5 18 2 6 26 2 7 16 1 7 23 2 8 19 2 8 20 1 9 21 1 9 22 2 10 18 1 10 25 2 11 13 1 11 14 1 12 19 1 13 20 1 14 21 1 15 17 1 15 18 1 16 25 1 19 22 1 20 21 2 22 23 1 23 24 1 24 26 1 25 26 1', '26 29 C 21.06 -8.44 C 10.19 -6.34 O 12.58 -6.34 O 16.20 -12.64 C 12.58 -10.55 C 13.79 -11.25 C 17.42 -9.15 C 21.06 -11.25 C 18.63 -12.64 C 13.79 -8.44 C 21.53 -14.86 O 19.84 -9.15 O 22.10 -13.57 O 20.14 -14.72 O 11.38 -8.44 O 16.20 -8.44 C 11.38 -7.04 C 12.58 -9.15 C 19.84 -10.55 C 21.06 -12.64 C 19.84 -13.34 C 18.63 -11.25 C 17.42 -10.55 C 16.20 -11.25 C 14.99 -9.15 C 14.99 -10.55 1 12 1 2 17 1 3 17 2 4 24 2 5 6 1 5 18 2 6 26 2 7 16 1 7 23 2 8 19 2 8 20 1 9 21 1 9 22 2 10 18 1 10 25 2 11 13 1 11 14 1 12 19 1 13 20 1 14 21 1 15 17 1 15 18 1 16 25 1 19 22 1 20 21 2 22 23 1 23 24 1 24 26 1 25 26 1', '26 29 C:57 21.06 -8.44 C:21 10.19 -6.34 O 12.58 -6.34 O 16.20 -12.64 C:119 12.58 -10.55 C:127 13.79 -11.25 C:154 17.42 -9.15 C:95 21.06 -11.25 C:111 18.63 -12.64 C:111 13.79 -8.44 C:101 21.53 -14.86 O 19.84 -9.15 O 22.10 -13.57 O 20.14 -14.72 O 11.38 -8.44 O 16.20 -8.44 C:168 11.38 -7.04 C:156 12.58 -9.15 C:153 19.84 -10.55 C:148 21.06 -12.64 C:141 19.84 -13.34 C:112 18.63 -11.25 C:122 17.42 -10.55 C:175 16.20 -11.25 C:155 14.99 -9.15 C:122 14.99 -10.55 1 12 1 2 17 1 3 17 2 4 24 2 5 6 1 5 18 2 6 26 2 7 16 1 7 23 2 8 19 2 8 20 1 9 21 1 9 22 2 10 18 1 10 25 2 11 13 1 11 14 1 12 19 1 13 20 1 14 21 1 15 17 1 15 18 1 16 25 1 19 22 1 20 21 2 22 23 1 23 24 1 24 26 1 25 26 1', 'C19H14O7', 354.199, 'D', '4_125', 2918, '', '', '3', 1, NULL, NULL),
(11173, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8004][C:8003]5([CH3:8005])[CH:8002]=[CH:8001][c:8]3[c:7]([cH:6][cH:5][c:10]4[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]34)O5', 'CC5(C)C=Cc3c(ccc4c(=O)c(c2ccc1OCOc1c2)coc34)O5', '[CH3:9999][C:9999]5([CH3:9999])[CH:9999]=[CH:9999][c:109]3[c:157]([cH:115][cH:127][c:118]4[c:175](=O)[c:125]([c:126]2[cH:122][cH:108][c:148]1O[CH2:101]O[c:148]1[cH:110]2)[cH:152]o[c:153]34)O5', '26 30 C:8004 10.83 -6.72 C:8005 9.60 -8.82 O 15.67 -13.71 C:8001 13.25 -8.12 C:8002 12.04 -7.42 C:106 18.10 -13.71 C:105 19.31 -14.41 C:6 12.04 -11.61 C:5 13.25 -12.31 C:2 16.89 -10.22 C:102 19.31 -11.61 C:103001 22.69 -13.01 O 21.87 -14.15 O 21.87 -11.88 O 10.83 -9.52 O 15.67 -9.52 C:101 18.10 -12.31 C:104 20.53 -13.71 C:7 12.04 -10.22 C:103 20.53 -12.31 C:8 13.25 -9.52 C:3 16.89 -11.61 C:4 15.67 -12.31 C:10 14.46 -11.61 C:9 14.46 -10.22 C:8003 10.83 -8.12 1 26 1 2 26 1 3 23 2 4 5 2 4 21 1 5 26 1 6 7 1 6 17 2 7 18 2 8 9 1 8 19 2 9 24 2 10 16 1 10 22 2 11 17 1 11 20 2 12 13 1 12 14 1 13 18 1 14 20 1 15 19 1 15 26 1 16 25 1 17 22 1 18 20 1 19 21 1 21 25 2 22 23 1 23 24 1 24 25 1', '26 30 C 10.83 -6.72 C 9.60 -8.82 O 15.67 -13.71 C 13.25 -8.12 C 12.04 -7.42 C 18.10 -13.71 C 19.31 -14.41 C 12.04 -11.61 C 13.25 -12.31 C 16.89 -10.22 C 19.31 -11.61 C 22.69 -13.01 O 21.87 -14.15 O 21.87 -11.88 O 10.83 -9.52 O 15.67 -9.52 C 18.10 -12.31 C 20.53 -13.71 C 12.04 -10.22 C 20.53 -12.31 C 13.25 -9.52 C 16.89 -11.61 C 15.67 -12.31 C 14.46 -11.61 C 14.46 -10.22 C 10.83 -8.12 1 26 1 2 26 1 3 23 2 4 5 2 4 21 1 5 26 1 6 7 1 6 17 2 7 18 2 8 9 1 8 19 2 9 24 2 10 16 1 10 22 2 11 17 1 11 20 2 12 13 1 12 14 1 13 18 1 14 20 1 15 19 1 15 26 1 16 25 1 17 22 1 18 20 1 19 21 1 21 25 2 22 23 1 23 24 1 24 25 1', '26 30 C 10.83 -6.72 C 9.60 -8.82 O 15.67 -13.71 C 13.25 -8.12 C 12.04 -7.42 C:122 18.10 -13.71 C:108 19.31 -14.41 C:115 12.04 -11.61 C:127 13.25 -12.31 C:152 16.89 -10.22 C:110 19.31 -11.61 C:101 22.69 -13.01 O 21.87 -14.15 O 21.87 -11.88 O 10.83 -9.52 O 15.67 -9.52 C:126 18.10 -12.31 C:148 20.53 -13.71 C:157 12.04 -10.22 C:148 20.53 -12.31 C:109 13.25 -9.52 C:125 16.89 -11.61 C:175 15.67 -12.31 C:118 14.46 -11.61 C:153 14.46 -10.22 C 10.83 -8.12 1 26 1 2 26 1 3 23 2 4 5 2 4 21 1 5 26 1 6 7 1 6 17 2 7 18 2 8 9 1 8 19 2 9 24 2 10 16 1 10 22 2 11 17 1 11 20 2 12 13 1 12 14 1 13 18 1 14 20 1 15 19 1 15 26 1 16 25 1 17 22 1 18 20 1 19 21 1 21 25 2 22 23 1 23 24 1 24 25 1', 'C21H16O5', 348.222, 'C', '4_123', 2909, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11174, 'Lonchocarpuson', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][c:102](O[CH3:102001])[c:101]([c:3]3[cH:2]o[c:9]2[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]1[cH:6][cH:5][c:10]2[c:4]3=O)[cH:106][c:105]4O[CH3:105001]', 'COc4cc(OC)c(c3coc2c1C=CC(C)(C)Oc1ccc2c3=O)cc4OC', '[CH3:57]O[c:150]4[cH:99][c:152](O[CH3:56])[c:113]([c:122]3[cH:154]o[c:152]2[c:109]1[CH:116]=[CH:130][C:78]([CH3:28])([CH3:28])O[c:157]1[cH:116][cH:127][c:119]2[c:176]3=O)[cH:115][c:143]4O[CH3:57]', '29 32 C:104001 22.18 -14.80 C:105001 18.52 -15.49 C:102001 20.97 -8.52 C:8005 10.06 -7.82 C:8004 11.27 -5.72 O 16.12 -12.70 C:8001 13.68 -7.11 C:8002 12.47 -6.41 C:6 12.47 -10.61 C:5 13.68 -11.31 C:2 17.34 -9.22 C:103 20.97 -11.31 C:106 18.52 -12.70 O 22.18 -13.39 O 19.74 -14.80 O 19.74 -9.22 O 11.27 -8.52 O 16.12 -8.52 C:7 12.47 -9.22 C:104 20.97 -12.70 C:105 19.74 -13.39 C:102 19.74 -10.61 C:8 13.68 -8.52 C:101 18.52 -11.31 C:3 17.34 -10.61 C:4 16.12 -11.31 C:10 14.91 -10.61 C:9 14.91 -9.22 C:8003 11.27 -7.11 1 14 1 2 15 1 3 16 1 4 29 1 5 29 1 6 26 2 7 8 2 7 23 1 8 29 1 9 10 1 9 19 2 10 27 2 11 18 1 11 25 2 12 20 1 12 22 2 13 21 1 13 24 2 14 20 1 15 21 1 16 22 1 17 19 1 17 29 1 18 28 1 19 23 1 20 21 2 22 24 1 23 28 2 24 25 1 25 26 1 26 27 1 27 28 1', '29 32 C 22.18 -14.80 C 18.52 -15.49 C 20.97 -8.52 C 10.06 -7.82 C 11.27 -5.72 O 16.12 -12.70 C 13.68 -7.11 C 12.47 -6.41 C 12.47 -10.61 C 13.68 -11.31 C 17.34 -9.22 C 20.97 -11.31 C 18.52 -12.70 O 22.18 -13.39 O 19.74 -14.80 O 19.74 -9.22 O 11.27 -8.52 O 16.12 -8.52 C 12.47 -9.22 C 20.97 -12.70 C 19.74 -13.39 C 19.74 -10.61 C 13.68 -8.52 C 18.52 -11.31 C 17.34 -10.61 C 16.12 -11.31 C 14.91 -10.61 C 14.91 -9.22 C 11.27 -7.11 1 14 1 2 15 1 3 16 1 4 29 1 5 29 1 6 26 2 7 8 2 7 23 1 8 29 1 9 10 1 9 19 2 10 27 2 11 18 1 11 25 2 12 20 1 12 22 2 13 21 1 13 24 2 14 20 1 15 21 1 16 22 1 17 19 1 17 29 1 18 28 1 19 23 1 20 21 2 22 24 1 23 28 2 24 25 1 25 26 1 26 27 1 27 28 1', '29 32 C:57 22.18 -14.80 C:57 18.52 -15.49 C:56 20.97 -8.52 C:28 10.06 -7.82 C:28 11.27 -5.72 O 16.12 -12.70 C:116 13.68 -7.11 C:130 12.47 -6.41 C:116 12.47 -10.61 C:127 13.68 -11.31 C:154 17.34 -9.22 C:99 20.97 -11.31 C:115 18.52 -12.70 O 22.18 -13.39 O 19.74 -14.80 O 19.74 -9.22 O 11.27 -8.52 O 16.12 -8.52 C:157 12.47 -9.22 C:150 20.97 -12.70 C:143 19.74 -13.39 C:152 19.74 -10.61 C:109 13.68 -8.52 C:113 18.52 -11.31 C:122 17.34 -10.61 C:176 16.12 -11.31 C:119 14.91 -10.61 C:152 14.91 -9.22 C:78 11.27 -7.11 1 14 1 2 15 1 3 16 1 4 29 1 5 29 1 6 26 2 7 8 2 7 23 1 8 29 1 9 10 1 9 19 2 10 27 2 11 18 1 11 25 2 12 20 1 12 22 2 13 21 1 13 24 2 14 20 1 15 21 1 16 22 1 17 19 1 17 29 1 18 28 1 19 23 1 20 21 2 22 24 1 23 28 2 24 25 1 25 26 1 26 27 1 27 28 1', 'C23H22O6', 394.242, 'C', '4_145', 2919, '', '', '3', 1, NULL, NULL),
(11175, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[c:2]([C:2001](=O)O)o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2c(C(=O)O)oc1cc(OC)c(OC)c(O)c1c2=O)cc3', '[CH3:56]O[c:160]3[cH:114][cH:131][c:122]([c:124]2[c:160]([C:9999](=O)O)o[c:150]1[cH:96][c:158](O[CH3:62])[c:129](O[CH3:55])[c:161](O)[c:105]1[c:182]2=O)[cH:131][cH:114]3', '27 29 C:104001 22.17 -14.42 C:7001 11.27 -6.71 C:6001 10.07 -10.23 O 18.54 -6.71 O 16.12 -12.32 O 19.75 -8.83 O 13.69 -12.32 C:103 20.96 -10.92 C:105 19.75 -13.02 C:102 19.75 -10.23 C:106 18.54 -12.32 C:8 13.69 -8.11 O 22.17 -13.02 O 11.27 -8.11 O 11.27 -10.92 O 16.12 -8.11 C:2001 18.54 -8.11 C:104 20.96 -12.32 C:101 18.54 -10.92 C:7 12.48 -8.83 C:5 13.69 -10.92 C:6 12.48 -10.23 C:2 17.33 -8.83 C:3 17.33 -10.23 C:4 16.12 -10.92 C:9 14.90 -8.83 C:10 14.90 -10.23 1 13 1 2 14 1 3 15 1 4 17 2 5 25 2 6 17 1 7 21 1 8 10 2 8 18 1 9 11 1 9 18 2 10 19 1 11 19 2 12 20 1 12 26 2 13 18 1 14 20 1 15 22 1 16 23 1 16 26 1 17 23 1 19 24 1 20 22 2 21 22 1 21 27 2 23 24 2 24 25 1 25 27 1 26 27 1', '27 29 C 22.17 -14.42 C 11.27 -6.71 C 10.07 -10.23 O 18.54 -6.71 O 16.12 -12.32 O 19.75 -8.83 O 13.69 -12.32 C 20.96 -10.92 C 19.75 -13.02 C 19.75 -10.23 C 18.54 -12.32 C 13.69 -8.11 O 22.17 -13.02 O 11.27 -8.11 O 11.27 -10.92 O 16.12 -8.11 C 18.54 -8.11 C 20.96 -12.32 C 18.54 -10.92 C 12.48 -8.83 C 13.69 -10.92 C 12.48 -10.23 C 17.33 -8.83 C 17.33 -10.23 C 16.12 -10.92 C 14.90 -8.83 C 14.90 -10.23 1 13 1 2 14 1 3 15 1 4 17 2 5 25 2 6 17 1 7 21 1 8 10 2 8 18 1 9 11 1 9 18 2 10 19 1 11 19 2 12 20 1 12 26 2 13 18 1 14 20 1 15 22 1 16 23 1 16 26 1 17 23 1 19 24 1 20 22 2 21 22 1 21 27 2 23 24 2 24 25 1 25 27 1 26 27 1', '27 29 C:56 22.17 -14.42 C:62 11.27 -6.71 C:55 10.07 -10.23 O 18.54 -6.71 O 16.12 -12.32 O 19.75 -8.83 O 13.69 -12.32 C:114 20.96 -10.92 C:114 19.75 -13.02 C:131 19.75 -10.23 C:131 18.54 -12.32 C:96 13.69 -8.11 O 22.17 -13.02 O 11.27 -8.11 O 11.27 -10.92 O 16.12 -8.11 C 18.54 -8.11 C:160 20.96 -12.32 C:122 18.54 -10.92 C:158 12.48 -8.83 C:161 13.69 -10.92 C:129 12.48 -10.23 C:160 17.33 -8.83 C:124 17.33 -10.23 C:182 16.12 -10.92 C:150 14.90 -8.83 C:105 14.90 -10.23 1 13 1 2 14 1 3 15 1 4 17 2 5 25 2 6 17 1 7 21 1 8 10 2 8 18 1 9 11 1 9 18 2 10 19 1 11 19 2 12 20 1 12 26 2 13 18 1 14 20 1 15 22 1 16 23 1 16 26 1 17 23 1 19 24 1 20 22 2 21 22 1 21 27 2 23 24 2 24 25 1 25 27 1 26 27 1', 'C19H16O8', 372.198, 'C', '4_128', 2902, '', '', '3', 1, NULL, NULL),
(11176, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O[CH3:6001])[cH:5][c:10]1[c:4]2=O)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(c2coc1cc(O)c(OC)cc1c2=O)cc3OC', '[CH3:56]O[c:149]3[cH:112][cH:121][c:125]([c:123]2[cH:153]o[c:152]1[cH:100][c:154](O)[c:148](O[CH3:56])[cH:104][c:117]1[c:175]2=O)[cH:113][c:149]3O[CH3:56]', '24 26 C:104001 21.57 -13.75 C:103001 22.78 -10.25 C:6001 9.44 -9.55 O 15.51 -11.65 O 10.65 -7.45 C:106 17.95 -11.65 C:105 19.16 -12.35 C:2 16.73 -8.16 C:102 19.16 -9.55 C:8 13.07 -7.45 C:5 13.07 -10.25 O 21.57 -12.35 O 21.57 -9.55 O 10.65 -10.25 O 15.51 -7.45 C:7 11.86 -8.16 C:101 17.95 -10.25 C:104 20.36 -11.65 C:103 20.36 -10.25 C:6 11.86 -9.55 C:3 16.73 -9.55 C:4 15.51 -10.25 C:9 14.28 -8.16 C:10 14.28 -9.55 1 12 1 2 13 1 3 14 1 4 22 2 5 16 1 6 7 1 6 17 2 7 18 2 8 15 1 8 21 2 9 17 1 9 19 2 10 16 1 10 23 2 11 20 1 11 24 2 12 18 1 13 19 1 14 20 1 15 23 1 16 20 2 17 21 1 18 19 1 21 22 1 22 24 1 23 24 1', '24 26 C 21.57 -13.75 C 22.78 -10.25 C 9.44 -9.55 O 15.51 -11.65 O 10.65 -7.45 C 17.95 -11.65 C 19.16 -12.35 C 16.73 -8.16 C 19.16 -9.55 C 13.07 -7.45 C 13.07 -10.25 O 21.57 -12.35 O 21.57 -9.55 O 10.65 -10.25 O 15.51 -7.45 C 11.86 -8.16 C 17.95 -10.25 C 20.36 -11.65 C 20.36 -10.25 C 11.86 -9.55 C 16.73 -9.55 C 15.51 -10.25 C 14.28 -8.16 C 14.28 -9.55 1 12 1 2 13 1 3 14 1 4 22 2 5 16 1 6 7 1 6 17 2 7 18 2 8 15 1 8 21 2 9 17 1 9 19 2 10 16 1 10 23 2 11 20 1 11 24 2 12 18 1 13 19 1 14 20 1 15 23 1 16 20 2 17 21 1 18 19 1 21 22 1 22 24 1 23 24 1', '24 26 C:56 21.57 -13.75 C:56 22.78 -10.25 C:56 9.44 -9.55 O 15.51 -11.65 O 10.65 -7.45 C:121 17.95 -11.65 C:112 19.16 -12.35 C:153 16.73 -8.16 C:113 19.16 -9.55 C:100 13.07 -7.45 C:104 13.07 -10.25 O 21.57 -12.35 O 21.57 -9.55 O 10.65 -10.25 O 15.51 -7.45 C:154 11.86 -8.16 C:125 17.95 -10.25 C:149 20.36 -11.65 C:149 20.36 -10.25 C:148 11.86 -9.55 C:123 16.73 -9.55 C:175 15.51 -10.25 C:152 14.28 -8.16 C:117 14.28 -9.55 1 12 1 2 13 1 3 14 1 4 22 2 5 16 1 6 7 1 6 17 2 7 18 2 8 15 1 8 21 2 9 17 1 9 19 2 10 16 1 10 23 2 11 20 1 11 24 2 12 18 1 13 19 1 14 20 1 15 23 1 16 20 2 17 21 1 18 19 1 21 22 1 22 24 1 23 24 1', 'C18H16O6', 328.189, 'C+D', '4_114', 2910, '', '', '3', 1, NULL, NULL),
(11177, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[c:3]4[cH:2]o[c:9]3[c:8](O[CH3:8001])[c:7](O[C:7001]([CH3:7002])=O)[cH:6][cH:5][c:10]3[c:4]4=O', 'COc2cc1OCOc1cc2c4coc3c(OC)c(OC(C)=O)ccc3c4=O', '[CH3:62]O[c:153]2[cH:96][c:149]1O[CH2:102]O[c:141]1[cH:111][c:112]2[c:123]4[cH:154]o[c:147]3[c:141](O[CH3:57])[c:151](O[C:168]([CH3:21])=O)[cH:121][cH:120][c:124]3[c:176]4=O', '28 31 C:102001 21.06 -8.45 C:8001 15.00 -6.33 C:7002 10.17 -6.33 O 12.58 -6.33 O 16.21 -12.65 C:6 12.58 -10.55 C:5 13.79 -11.24 C:2 17.43 -9.15 C:103 21.06 -11.24 C:106 18.63 -12.65 C:104001 21.53 -14.86 O 19.84 -9.15 O 13.79 -7.04 O 22.09 -13.58 O 20.14 -14.72 O 11.36 -8.44 O 16.21 -8.45 C:7001 11.36 -7.04 C:7 12.58 -9.15 C:104 21.06 -12.65 C:105 19.84 -13.35 C:102 19.84 -10.55 C:101 18.63 -11.24 C:3 17.43 -10.55 C:8 13.79 -8.45 C:4 16.21 -11.24 C:10 15.00 -10.55 C:9 15.00 -9.15 1 12 1 2 13 1 3 18 1 4 18 2 5 26 2 6 7 1 6 19 2 7 27 2 8 17 1 8 24 2 9 20 1 9 22 2 10 21 1 10 23 2 11 14 1 11 15 1 12 22 1 13 25 1 14 20 1 15 21 1 16 18 1 16 19 1 17 28 1 19 25 1 20 21 2 22 23 1 23 24 1 24 26 1 25 28 2 26 27 1 27 28 1', '28 31 C 21.06 -8.45 C 15.00 -6.33 C 10.17 -6.33 O 12.58 -6.33 O 16.21 -12.65 C 12.58 -10.55 C 13.79 -11.24 C 17.43 -9.15 C 21.06 -11.24 C 18.63 -12.65 C 21.53 -14.86 O 19.84 -9.15 O 13.79 -7.04 O 22.09 -13.58 O 20.14 -14.72 O 11.36 -8.44 O 16.21 -8.45 C 11.36 -7.04 C 12.58 -9.15 C 21.06 -12.65 C 19.84 -13.35 C 19.84 -10.55 C 18.63 -11.24 C 17.43 -10.55 C 13.79 -8.45 C 16.21 -11.24 C 15.00 -10.55 C 15.00 -9.15 1 12 1 2 13 1 3 18 1 4 18 2 5 26 2 6 7 1 6 19 2 7 27 2 8 17 1 8 24 2 9 20 1 9 22 2 10 21 1 10 23 2 11 14 1 11 15 1 12 22 1 13 25 1 14 20 1 15 21 1 16 18 1 16 19 1 17 28 1 19 25 1 20 21 2 22 23 1 23 24 1 24 26 1 25 28 2 26 27 1 27 28 1', '28 31 C:62 21.06 -8.45 C:57 15.00 -6.33 C:21 10.17 -6.33 O 12.58 -6.33 O 16.21 -12.65 C:121 12.58 -10.55 C:120 13.79 -11.24 C:154 17.43 -9.15 C:96 21.06 -11.24 C:111 18.63 -12.65 C:102 21.53 -14.86 O 19.84 -9.15 O 13.79 -7.04 O 22.09 -13.58 O 20.14 -14.72 O 11.36 -8.44 O 16.21 -8.45 C:168 11.36 -7.04 C:151 12.58 -9.15 C:149 21.06 -12.65 C:141 19.84 -13.35 C:153 19.84 -10.55 C:112 18.63 -11.24 C:123 17.43 -10.55 C:141 13.79 -8.45 C:176 16.21 -11.24 C:124 15.00 -10.55 C:147 15.00 -9.15 1 12 1 2 13 1 3 18 1 4 18 2 5 26 2 6 7 1 6 19 2 7 27 2 8 17 1 8 24 2 9 20 1 9 22 2 10 21 1 10 23 2 11 14 1 11 15 1 12 22 1 13 25 1 14 20 1 15 21 1 16 18 1 16 19 1 17 28 1 19 25 1 20 21 2 22 23 1 23 24 1 24 26 1 25 28 2 26 27 1 27 28 1', 'C20H16O8', 384.209, 'C', '4_143', 2918, '', '', '3', 1, NULL, NULL),
(11178, 'Iristectorin A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:102][c:103]3O', 'COc3ccc(c2coc1cc(O)c(OC)c(O)c1c2=O)cc3O', '[CH3:56]O[c:147]3[cH:113][cH:122][c:122]([c:122]2[cH:154]o[c:158]1[cH:94][c:153](O)[c:131](O[CH3:60])[c:153](O)[c:104]1[c:181]2=O)[cH:115][c:147]3O', '24 26 C:104001 22.17 -13.75 C:6001 10.06 -9.55 O 16.11 -11.65 O 22.17 -9.55 O 11.27 -7.44 O 13.70 -11.65 C:106 18.54 -11.65 C:105 19.75 -12.35 C:2 17.33 -8.15 C:102 19.75 -9.55 C:8 13.70 -7.44 O 22.17 -12.35 O 11.27 -10.25 O 16.11 -7.44 C:103 20.96 -10.25 C:7 12.49 -8.15 C:101 18.54 -10.25 C:104 20.96 -11.65 C:5 13.70 -10.25 C:3 17.33 -9.55 C:6 12.49 -9.55 C:4 16.11 -10.25 C:9 14.91 -8.15 C:10 14.91 -9.55 1 12 1 2 13 1 3 22 2 4 15 1 5 16 1 6 19 1 7 8 1 7 17 2 8 18 2 9 14 1 9 20 2 10 15 2 10 17 1 11 16 1 11 23 2 12 18 1 13 21 1 14 23 1 15 18 1 16 21 2 17 20 1 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', '24 26 C 22.17 -13.75 C 10.06 -9.55 O 16.11 -11.65 O 22.17 -9.55 O 11.27 -7.44 O 13.70 -11.65 C 18.54 -11.65 C 19.75 -12.35 C 17.33 -8.15 C 19.75 -9.55 C 13.70 -7.44 O 22.17 -12.35 O 11.27 -10.25 O 16.11 -7.44 C 20.96 -10.25 C 12.49 -8.15 C 18.54 -10.25 C 20.96 -11.65 C 13.70 -10.25 C 17.33 -9.55 C 12.49 -9.55 C 16.11 -10.25 C 14.91 -8.15 C 14.91 -9.55 1 12 1 2 13 1 3 22 2 4 15 1 5 16 1 6 19 1 7 8 1 7 17 2 8 18 2 9 14 1 9 20 2 10 15 2 10 17 1 11 16 1 11 23 2 12 18 1 13 21 1 14 23 1 15 18 1 16 21 2 17 20 1 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', '24 26 C:56 22.17 -13.75 C:60 10.06 -9.55 O 16.11 -11.65 O 22.17 -9.55 O 11.27 -7.44 O 13.70 -11.65 C:122 18.54 -11.65 C:113 19.75 -12.35 C:154 17.33 -8.15 C:115 19.75 -9.55 C:94 13.70 -7.44 O 22.17 -12.35 O 11.27 -10.25 O 16.11 -7.44 C:147 20.96 -10.25 C:153 12.49 -8.15 C:122 18.54 -10.25 C:147 20.96 -11.65 C:153 13.70 -10.25 C:122 17.33 -9.55 C:131 12.49 -9.55 C:181 16.11 -10.25 C:158 14.91 -8.15 C:104 14.91 -9.55 1 12 1 2 13 1 3 22 2 4 15 1 5 16 1 6 19 1 7 8 1 7 17 2 8 18 2 9 14 1 9 20 2 10 15 2 10 17 1 11 16 1 11 23 2 12 18 1 13 21 1 14 23 1 15 18 1 16 21 2 17 20 1 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', 'C17H14O7', 330.178, 'D', '4_135', 2912, '', '', '3', 1, NULL, NULL),
(11179, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6001]O[c:6]4[cH:5][c:10]3[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]3[cH:8][c:7]4O', 'COc4cc3c(=O)c(c2ccc1OCOc1c2)coc3cc4O', '[CH3:56]O[c:147]4[cH:105][c:116]3[c:174](=O)[c:123]([c:126]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:153]o[c:153]3[cH:103][c:152]4O', '23 26 C:6001 3.45 -5.74 O 9.51 -7.84 C:103 14.36 -6.44 C:105 13.15 -8.54 C:102 13.1 -5.74 C:106 11.94 -7.84 C:8 7.08 -3.64 O 4.66 -3.63 O 4.66 -6.44 O 9.51 -3.64 C:104 14.36 -7.84 C:101 11.94 -6.44 C:7 5.87 -4.34 C:5 7.08 -6.44 C:6 5.87 -5.74 C:2 10.73 -4.34 C:3 10.73 -5.74 C:4 9.51 -6.44 C:9 8.29 -4.34 C:10 8.29 -5.74 O 15.69 -8.27 C:103001 16.51 -7.14 O 15.69 -6.01 1 9 1 2 18 2 3 5 2 3 11 1 4 6 1 4 11 2 5 12 1 6 12 2 7 13 1 7 19 2 8 13 1 9 15 1 10 16 1 10 19 1 12 17 1 13 15 2 14 15 1 14 20 2 16 17 2 17 18 1 18 20 1 19 20 1 21 22 1 22 23 1 3 23 1 11 21 1', '23 26 C 3.45 -5.74 O 9.51 -7.84 C 14.36 -6.44 C 13.15 -8.54 C 13.1 -5.74 C 11.94 -7.84 C 7.08 -3.64 O 4.66 -3.63 O 4.66 -6.44 O 9.51 -3.64 C 14.36 -7.84 C 11.94 -6.44 C 5.87 -4.34 C 7.08 -6.44 C 5.87 -5.74 C 10.73 -4.34 C 10.73 -5.74 C 9.51 -6.44 C 8.29 -4.34 C 8.29 -5.74 O 15.69 -8.27 C 16.51 -7.14 O 15.69 -6.01 1 9 1 2 18 2 3 5 2 3 11 1 4 6 1 4 11 2 5 12 1 6 12 2 7 13 1 7 19 2 8 13 1 9 15 1 10 16 1 10 19 1 12 17 1 13 15 2 14 15 1 14 20 2 16 17 2 17 18 1 18 20 1 19 20 1 21 22 1 22 23 1 3 23 1 11 21 1', '23 26 C:56 3.45 -5.74 O 9.51 -7.84 C:147 14.36 -6.44 C:108 13.15 -8.54 C:109 13.1 -5.74 C:122 11.94 -7.84 C:103 7.08 -3.64 O 4.66 -3.63 O 4.66 -6.44 O 9.51 -3.64 C:147 14.36 -7.84 C:126 11.94 -6.44 C:152 5.87 -4.34 C:105 7.08 -6.44 C:147 5.87 -5.74 C:153 10.73 -4.34 C:123 10.73 -5.74 C:174 9.51 -6.44 C:153 8.29 -4.34 C:116 8.29 -5.74 O 15.69 -8.27 C:101 16.51 -7.14 O 15.69 -6.01 1 9 1 2 18 2 3 5 2 3 11 1 4 6 1 4 11 2 5 12 1 6 12 2 7 13 1 7 19 2 8 13 1 9 15 1 10 16 1 10 19 1 12 17 1 13 15 2 14 15 1 14 20 2 16 17 2 17 18 1 18 20 1 19 20 1 21 22 1 22 23 1 3 23 1 11 21 1', 'C17H12O6', 312.178, 'D', '4_115', 2918, '', '', '3', 1, NULL, NULL),
(11180, 'Maximaisoflavone E', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8001]O[c:8]3[c:7](O)[cH:6][cH:5][c:10]4[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]34', 'COc3c(O)ccc4c(=O)c(c2ccc1OCOc1c2)coc34', '[CH3:61]O[c:135]3[c:155](O)[cH:115][cH:121][c:117]4[c:175](=O)[c:123]([c:126]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:153]o[c:151]34', '23 26 O 8.89 -8.90 O 4.04 -4.69 C:106 11.32 -8.90 C:105 12.53 -9.60 C:2 10.11 -5.40 C:102 12.53 -6.80 C:8 6.46 -4.70 C:5 6.46 -7.50 C:103001 15.89 -8.20 O 15.07 -9.33 O 15.07 -7.07 O 8.89 -4.70 C:7 5.25 -5.40 C:101 11.32 -7.50 C:104 13.74 -8.90 C:6 5.25 -6.80 C:103 13.74 -7.50 C:3 10.11 -6.80 C:4 8.89 -7.50 C:9 7.67 -5.40 C:10 7.67 -6.80 O 6.46 -3.30 C:8001 7.68 -2.60 1 19 2 2 13 1 3 4 1 3 14 2 4 15 2 5 12 1 5 18 2 6 14 1 6 17 2 7 13 1 7 20 2 8 16 1 8 21 2 9 10 1 9 11 1 10 15 1 11 17 1 12 20 1 13 16 2 14 18 1 15 17 1 18 19 1 19 21 1 20 21 1 7 22 1 22 23 1', '23 26 O 8.89 -8.90 O 4.04 -4.69 C 11.32 -8.90 C 12.53 -9.60 C 10.11 -5.40 C 12.53 -6.80 C 6.46 -4.70 C 6.46 -7.50 C 15.89 -8.20 O 15.07 -9.33 O 15.07 -7.07 O 8.89 -4.70 C 5.25 -5.40 C 11.32 -7.50 C 13.74 -8.90 C 5.25 -6.80 C 13.74 -7.50 C 10.11 -6.80 C 8.89 -7.50 C 7.67 -5.40 C 7.67 -6.80 O 6.46 -3.30 C 7.68 -2.60 1 19 2 2 13 1 3 4 1 3 14 2 4 15 2 5 12 1 5 18 2 6 14 1 6 17 2 7 13 1 7 20 2 8 16 1 8 21 2 9 10 1 9 11 1 10 15 1 11 17 1 12 20 1 13 16 2 14 18 1 15 17 1 18 19 1 19 21 1 20 21 1 7 22 1 22 23 1', '23 26 O 8.89 -8.90 O 4.04 -4.69 C:122 11.32 -8.90 C:108 12.53 -9.60 C:153 10.11 -5.40 C:109 12.53 -6.80 C:135 6.46 -4.70 C:121 6.46 -7.50 C:101 15.89 -8.20 O 15.07 -9.33 O 15.07 -7.07 O 8.89 -4.70 C:155 5.25 -5.40 C:126 11.32 -7.50 C:147 13.74 -8.90 C:115 5.25 -6.80 C:147 13.74 -7.50 C:123 10.11 -6.80 C:175 8.89 -7.50 C:151 7.67 -5.40 C:117 7.67 -6.80 O 6.46 -3.30 C:61 7.68 -2.60 1 19 2 2 13 1 3 4 1 3 14 2 4 15 2 5 12 1 5 18 2 6 14 1 6 17 2 7 13 1 7 20 2 8 16 1 8 21 2 9 10 1 9 11 1 10 15 1 11 17 1 12 20 1 13 16 2 14 18 1 15 17 1 18 19 1 19 21 1 20 21 1 7 22 1 22 23 1', 'C17H12O6', 312.178, 'D', '4_116', 2918, '', '', '3', 1, NULL, NULL),
(11181, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8001]O[c:8]3[c:7](O[C:7001]([CH3:7002])=O)[cH:6][cH:5][c:10]4[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]34', 'COc3c(OC(C)=O)ccc4c(=O)c(c2ccc1OCOc1c2)coc34', '[CH3:21]O[c:141]3[c:147](O[C:62]([CH3:168])=O)[cH:121][cH:120][c:125]4[c:176](=O)[c:124]([c:125]2[cH:123][cH:109][c:148]1O[CH2:101]O[c:148]1[cH:110]2)[cH:152]o[c:151]34', '26 29 C:8001 14.45 -7.07 C:7002 9.63 -7.07 O 12.03 -7.07 O 15.67 -13.39 C:106 18.10 -13.39 C:105 19.31 -14.09 C:6 12.03 -11.29 C:5 13.24 -11.99 C:2 16.89 -9.89 C:102 19.31 -11.29 C:103001 22.67 -12.69 O 13.24 -7.77 O 21.85 -13.82 O 21.85 -11.56 O 10.83 -9.17 O 15.67 -9.17 C:7001 10.83 -7.77 C:101 18.10 -11.99 C:104 20.52 -13.39 C:7 12.03 -9.89 C:103 20.52 -11.99 C:3 16.89 -11.29 C:8 13.24 -9.17 C:4 15.67 -11.99 C:10 14.45 -11.29 C:9 14.45 -9.89 1 12 1 2 17 1 3 17 2 4 24 2 5 6 1 5 18 2 6 19 2 7 8 1 7 20 2 8 25 2 9 16 1 9 22 2 10 18 1 10 21 2 11 13 1 11 14 1 12 23 1 13 19 1 14 21 1 15 17 1 15 20 1 16 26 1 18 22 1 19 21 1 20 23 1 22 24 1 23 26 2 24 25 1 25 26 1', '26 29 C 14.45 -7.07 C 9.63 -7.07 O 12.03 -7.07 O 15.67 -13.39 C 18.10 -13.39 C 19.31 -14.09 C 12.03 -11.29 C 13.24 -11.99 C 16.89 -9.89 C 19.31 -11.29 C 22.67 -12.69 O 13.24 -7.77 O 21.85 -13.82 O 21.85 -11.56 O 10.83 -9.17 O 15.67 -9.17 C 10.83 -7.77 C 18.10 -11.99 C 20.52 -13.39 C 12.03 -9.89 C 20.52 -11.99 C 16.89 -11.29 C 13.24 -9.17 C 15.67 -11.99 C 14.45 -11.29 C 14.45 -9.89 1 12 1 2 17 1 3 17 2 4 24 2 5 6 1 5 18 2 6 19 2 7 8 1 7 20 2 8 25 2 9 16 1 9 22 2 10 18 1 10 21 2 11 13 1 11 14 1 12 23 1 13 19 1 14 21 1 15 17 1 15 20 1 16 26 1 18 22 1 19 21 1 20 23 1 22 24 1 23 26 2 24 25 1 25 26 1', '26 29 C:21 14.45 -7.07 C:168 9.63 -7.07 O 12.03 -7.07 O 15.67 -13.39 C:123 18.10 -13.39 C:109 19.31 -14.09 C:121 12.03 -11.29 C:120 13.24 -11.99 C:152 16.89 -9.89 C:110 19.31 -11.29 C:101 22.67 -12.69 O 13.24 -7.77 O 21.85 -13.82 O 21.85 -11.56 O 10.83 -9.17 O 15.67 -9.17 C:62 10.83 -7.77 C:125 18.10 -11.99 C:148 20.52 -13.39 C:147 12.03 -9.89 C:148 20.52 -11.99 C:124 16.89 -11.29 C:141 13.24 -9.17 C:176 15.67 -11.99 C:125 14.45 -11.29 C:151 14.45 -9.89 1 12 1 2 17 1 3 17 2 4 24 2 5 6 1 5 18 2 6 19 2 7 8 1 7 20 2 8 25 2 9 16 1 9 22 2 10 18 1 10 21 2 11 13 1 11 14 1 12 23 1 13 19 1 14 21 1 15 17 1 15 20 1 16 26 1 18 22 1 19 21 1 20 23 1 22 24 1 23 26 2 24 25 1 25 26 1', 'C19H14O7', 354.199, 'C', '4_117', 2918, '', '', '3', 1, NULL, NULL),
(11182, 'Maximaisoflavone E', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]3[c:8]4O[CH3:8001]', 'COc4ccc3c(=O)c(c2ccc1OCOc1c2)coc3c4OC', '[CH3:57]O[c:156]4[cH:111][cH:121][c:118]3[c:175](=O)[c:123]([c:126]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:154]o[c:150]3[c:136]4O[CH3:61]', '24 27 C:7001 4.67 -3.29 C:8001 8.30 -2.60 O 9.51 -8.90 C:106 11.94 -8.90 C:105 13.15 -9.60 C:6 5.87 -6.80 C:5 7.08 -7.50 C:2 10.73 -5.40 C:102 13.15 -6.80 C:103001 16.51 -8.20 O 4.66 -4.69 O 7.08 -3.30 O 15.69 -9.33 O 15.69 -7.07 O 9.51 -4.70 C:101 11.94 -7.50 C:7 5.87 -5.40 C:104 14.36 -8.90 C:103 14.36 -7.50 C:3 10.73 -6.80 C:8 7.08 -4.70 C:4 9.51 -7.50 C:10 8.29 -6.80 C:9 8.29 -5.40 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 18 2 6 7 1 6 17 2 7 23 2 8 15 1 8 20 2 9 16 1 9 19 2 10 13 1 10 14 1 11 17 1 12 21 1 13 18 1 14 19 1 15 24 1 16 20 1 17 21 1 18 19 1 20 22 1 21 24 2 22 23 1 23 24 1', '24 27 C 4.67 -3.29 C 8.30 -2.60 O 9.51 -8.90 C 11.94 -8.90 C 13.15 -9.60 C 5.87 -6.80 C 7.08 -7.50 C 10.73 -5.40 C 13.15 -6.80 C 16.51 -8.20 O 4.66 -4.69 O 7.08 -3.30 O 15.69 -9.33 O 15.69 -7.07 O 9.51 -4.70 C 11.94 -7.50 C 5.87 -5.40 C 14.36 -8.90 C 14.36 -7.50 C 10.73 -6.80 C 7.08 -4.70 C 9.51 -7.50 C 8.29 -6.80 C 8.29 -5.40 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 18 2 6 7 1 6 17 2 7 23 2 8 15 1 8 20 2 9 16 1 9 19 2 10 13 1 10 14 1 11 17 1 12 21 1 13 18 1 14 19 1 15 24 1 16 20 1 17 21 1 18 19 1 20 22 1 21 24 2 22 23 1 23 24 1', '24 27 C:57 4.67 -3.29 C:61 8.30 -2.60 O 9.51 -8.90 C:122 11.94 -8.90 C:108 13.15 -9.60 C:111 5.87 -6.80 C:121 7.08 -7.50 C:154 10.73 -5.40 C:109 13.15 -6.80 C:101 16.51 -8.20 O 4.66 -4.69 O 7.08 -3.30 O 15.69 -9.33 O 15.69 -7.07 O 9.51 -4.70 C:126 11.94 -7.50 C:156 5.87 -5.40 C:147 14.36 -8.90 C:147 14.36 -7.50 C:123 10.73 -6.80 C:136 7.08 -4.70 C:175 9.51 -7.50 C:118 8.29 -6.80 C:150 8.29 -5.40 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 18 2 6 7 1 6 17 2 7 23 2 8 15 1 8 20 2 9 16 1 9 19 2 10 13 1 10 14 1 11 17 1 12 21 1 13 18 1 14 19 1 15 24 1 16 20 1 17 21 1 18 19 1 20 22 1 21 24 2 22 23 1 23 24 1', 'C18H14O6', 326.189, 'D', '4_118', 2918, '', '', '3', 1, NULL, NULL),
(11183, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[c:8]1O[CH2:7001]O[c:7]1[cH:6][cH:5][c:10]2[c:4]3=O)[cH:102][c:103]4O[CH3:103001]', 'COc4ccc(c3coc2c1OCOc1ccc2c3=O)cc4OC', '[CH3:56]O[c:149]4[cH:112][cH:121][c:124]([c:123]3[cH:153]o[c:140]2[c:134]1O[CH2:104]O[c:152]1[cH:107][cH:120][c:120]2[c:174]3=O)[cH:113][c:148]4O[CH3:56]', '24 27 C:104001 20.88 -14.51 C:103001 22.10 -11.01 O 14.82 -12.41 C:106 17.24 -12.41 C:105 18.45 -13.11 C:6 11.18 -10.31 C:5 12.39 -11.01 C:2 16.04 -8.92 C:102 18.45 -10.31 C:7001 10.70 -6.70 O 20.88 -13.11 O 20.88 -10.31 O 10.13 -7.98 O 12.10 -6.85 O 14.82 -8.22 C:101 17.24 -11.01 C:104 19.67 -12.41 C:7 11.18 -8.92 C:103 19.67 -11.01 C:3 16.04 -10.31 C:8 12.39 -8.22 C:4 14.82 -11.01 C:10 13.60 -10.31 C:9 13.60 -8.92 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 17 2 6 7 1 6 18 2 7 23 2 8 15 1 8 20 2 9 16 1 9 19 2 10 13 1 10 14 1 11 17 1 12 19 1 13 18 1 14 21 1 15 24 1 16 20 1 17 19 1 18 21 1 20 22 1 21 24 2 22 23 1 23 24 1', '24 27 C 20.88 -14.51 C 22.10 -11.01 O 14.82 -12.41 C 17.24 -12.41 C 18.45 -13.11 C 11.18 -10.31 C 12.39 -11.01 C 16.04 -8.92 C 18.45 -10.31 C 10.70 -6.70 O 20.88 -13.11 O 20.88 -10.31 O 10.13 -7.98 O 12.10 -6.85 O 14.82 -8.22 C 17.24 -11.01 C 19.67 -12.41 C 11.18 -8.92 C 19.67 -11.01 C 16.04 -10.31 C 12.39 -8.22 C 14.82 -11.01 C 13.60 -10.31 C 13.60 -8.92 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 17 2 6 7 1 6 18 2 7 23 2 8 15 1 8 20 2 9 16 1 9 19 2 10 13 1 10 14 1 11 17 1 12 19 1 13 18 1 14 21 1 15 24 1 16 20 1 17 19 1 18 21 1 20 22 1 21 24 2 22 23 1 23 24 1', '24 27 C:56 20.88 -14.51 C:56 22.10 -11.01 O 14.82 -12.41 C:121 17.24 -12.41 C:112 18.45 -13.11 C:107 11.18 -10.31 C:120 12.39 -11.01 C:153 16.04 -8.92 C:113 18.45 -10.31 C:104 10.70 -6.70 O 20.88 -13.11 O 20.88 -10.31 O 10.13 -7.98 O 12.10 -6.85 O 14.82 -8.22 C:124 17.24 -11.01 C:149 19.67 -12.41 C:152 11.18 -8.92 C:148 19.67 -11.01 C:123 16.04 -10.31 C:134 12.39 -8.22 C:174 14.82 -11.01 C:120 13.60 -10.31 C:140 13.60 -8.92 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 17 2 6 7 1 6 18 2 7 23 2 8 15 1 8 20 2 9 16 1 9 19 2 10 13 1 10 14 1 11 17 1 12 19 1 13 18 1 14 21 1 15 24 1 16 20 1 17 19 1 18 21 1 20 22 1 21 24 2 22 23 1 23 24 1', 'C18H14O6', 326.189, 'D', '4_119', 2918, '', '', '3', 1, NULL, NULL),
(11184, 'Maximaisoflavone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]4[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]5[c:8]3O[CH2:7001]O[c:7]3[cH:6][cH:5][c:10]45', 'O=c4c(c2ccc1OCOc1c2)coc5c3OCOc3ccc45', 'O=[c:174]4[c:123]([c:125]2[cH:123][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:153]o[c:140]5[c:134]3O[CH2:104]O[c:152]3[cH:107][cH:120][c:120]45', '23 27 O 8.83 -8.62 C:106 11.26 -8.62 C:105 12.47 -9.32 C:6 5.20 -6.52 C:5 6.41 -7.22 C:2 10.05 -5.12 C:102 12.47 -6.52 C:103001 15.83 -7.92 C:7001 4.72 -2.90 O 15.01 -9.05 O 4.15 -4.18 O 15.01 -6.79 O 6.11 -3.05 O 8.83 -4.42 C:101 11.26 -7.22 C:104 13.68 -8.62 C:7 5.20 -5.12 C:103 13.68 -7.22 C:3 10.05 -6.52 C:8 6.41 -4.42 C:4 8.83 -7.22 C:10 7.62 -6.52 C:9 7.62 -5.12 1 21 2 2 3 1 2 15 2 3 16 2 4 5 1 4 17 2 5 22 2 6 14 1 6 19 2 7 15 1 7 18 2 8 10 1 8 12 1 9 11 1 9 13 1 10 16 1 11 17 1 12 18 1 13 20 1 14 23 1 15 19 1 16 18 1 17 20 1 19 21 1 20 23 2 21 22 1 22 23 1', '23 27 O 8.83 -8.62 C 11.26 -8.62 C 12.47 -9.32 C 5.20 -6.52 C 6.41 -7.22 C 10.05 -5.12 C 12.47 -6.52 C 15.83 -7.92 C 4.72 -2.90 O 15.01 -9.05 O 4.15 -4.18 O 15.01 -6.79 O 6.11 -3.05 O 8.83 -4.42 C 11.26 -7.22 C 13.68 -8.62 C 5.20 -5.12 C 13.68 -7.22 C 10.05 -6.52 C 6.41 -4.42 C 8.83 -7.22 C 7.62 -6.52 C 7.62 -5.12 1 21 2 2 3 1 2 15 2 3 16 2 4 5 1 4 17 2 5 22 2 6 14 1 6 19 2 7 15 1 7 18 2 8 10 1 8 12 1 9 11 1 9 13 1 10 16 1 11 17 1 12 18 1 13 20 1 14 23 1 15 19 1 16 18 1 17 20 1 19 21 1 20 23 2 21 22 1 22 23 1', '23 27 O 8.83 -8.62 C:123 11.26 -8.62 C:108 12.47 -9.32 C:107 5.20 -6.52 C:120 6.41 -7.22 C:153 10.05 -5.12 C:109 12.47 -6.52 C:101 15.83 -7.92 C:104 4.72 -2.90 O 15.01 -9.05 O 4.15 -4.18 O 15.01 -6.79 O 6.11 -3.05 O 8.83 -4.42 C:125 11.26 -7.22 C:147 13.68 -8.62 C:152 5.20 -5.12 C:147 13.68 -7.22 C:123 10.05 -6.52 C:134 6.41 -4.42 C:174 8.83 -7.22 C:120 7.62 -6.52 C:140 7.62 -5.12 1 21 2 2 3 1 2 15 2 3 16 2 4 5 1 4 17 2 5 22 2 6 14 1 6 19 2 7 15 1 7 18 2 8 10 1 8 12 1 9 11 1 9 13 1 10 16 1 11 17 1 12 18 1 13 20 1 14 23 1 15 19 1 16 18 1 17 20 1 19 21 1 20 23 2 21 22 1 22 23 1', 'C17H10O6', 310.178, 'D', '4_120', 2918, '', '', '3', 1, NULL, NULL),
(11185, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[c:8](O[CH3:8001])[c:7](O[CH3:7001])[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(c2coc1c(OC)c(OC)ccc1c2=O)cc3OC', '[CH3:56]O[c:149]3[cH:112][cH:121][c:124]([c:123]2[cH:154]o[c:150]1[c:9999](O[CH3:61])[c:156](O[CH3:56])[cH:111][cH:121][c:118]1[c:175]2=O)[cH:113][c:148]3O[CH3:56]', '25 27 C:104001 20.97 -14.81 C:7001 10.05 -7.11 C:103001 22.18 -11.31 C:8001 13.69 -6.41 O 14.90 -12.71 C:106 17.34 -12.71 C:105 18.55 -13.41 C:6 11.26 -10.61 C:5 12.48 -11.31 C:2 16.12 -9.21 C:102 18.55 -10.61 O 20.97 -13.41 O 10.05 -8.51 O 20.97 -10.61 O 12.48 -7.11 O 14.90 -8.51 C:101 17.34 -11.31 C:104 19.76 -12.71 C:7 11.26 -9.21 C:103 19.76 -11.31 C:3 16.12 -10.61 C:8 12.48 -8.51 C:4 14.90 -11.31 C:10 13.69 -10.61 C:9 13.69 -9.21 1 12 1 2 13 1 3 14 1 4 15 1 5 23 2 6 7 1 6 17 2 7 18 2 8 9 1 8 19 2 9 24 2 10 16 1 10 21 2 11 17 1 11 20 2 12 18 1 13 19 1 14 20 1 15 22 1 16 25 1 17 21 1 18 20 1 19 22 1 21 23 1 22 25 2 23 24 1 24 25 1', '25 27 C 20.97 -14.81 C 10.05 -7.11 C 22.18 -11.31 C 13.69 -6.41 O 14.90 -12.71 C 17.34 -12.71 C 18.55 -13.41 C 11.26 -10.61 C 12.48 -11.31 C 16.12 -9.21 C 18.55 -10.61 O 20.97 -13.41 O 10.05 -8.51 O 20.97 -10.61 O 12.48 -7.11 O 14.90 -8.51 C 17.34 -11.31 C 19.76 -12.71 C 11.26 -9.21 C 19.76 -11.31 C 16.12 -10.61 C 12.48 -8.51 C 14.90 -11.31 C 13.69 -10.61 C 13.69 -9.21 1 12 1 2 13 1 3 14 1 4 15 1 5 23 2 6 7 1 6 17 2 7 18 2 8 9 1 8 19 2 9 24 2 10 16 1 10 21 2 11 17 1 11 20 2 12 18 1 13 19 1 14 20 1 15 22 1 16 25 1 17 21 1 18 20 1 19 22 1 21 23 1 22 25 2 23 24 1 24 25 1', '25 27 C:56 20.97 -14.81 C:56 10.05 -7.11 C:56 22.18 -11.31 C:61 13.69 -6.41 O 14.90 -12.71 C:121 17.34 -12.71 C:112 18.55 -13.41 C:111 11.26 -10.61 C:121 12.48 -11.31 C:154 16.12 -9.21 C:113 18.55 -10.61 O 20.97 -13.41 O 10.05 -8.51 O 20.97 -10.61 O 12.48 -7.11 O 14.90 -8.51 C:124 17.34 -11.31 C:149 19.76 -12.71 C:156 11.26 -9.21 C:148 19.76 -11.31 C:123 16.12 -10.61 C 12.48 -8.51 C:175 14.90 -11.31 C:118 13.69 -10.61 C:150 13.69 -9.21 1 12 1 2 13 1 3 14 1 4 15 1 5 23 2 6 7 1 6 17 2 7 18 2 8 9 1 8 19 2 9 24 2 10 16 1 10 21 2 11 17 1 11 20 2 12 18 1 13 19 1 14 20 1 15 22 1 16 25 1 17 21 1 18 20 1 19 22 1 21 23 1 22 25 2 23 24 1 24 25 1', 'C19H18O6', 342.2, 'D', '4_121', 2918, '', '', '3', 1, NULL, NULL),
(11186, 'Pseudobaptigenin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]3[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]4[cH:8][c:7](O)[cH:6][cH:5][c:10]34', 'O=c3c(c2ccc1OCOc1c2)coc4cc(O)ccc34', 'O=[c:175]3[c:123]([c:126]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:154]o[c:157]4[cH:104][c:161](O)[cH:116][cH:127][c:119]34', '21 24 C:3 10.13 -5.77 C:2 10.13 -4.37 O 8.91 -3.67 C:9 7.71 -4.37 C:10 7.71 -5.77 C:4 8.91 -6.48 C:8 6.50 -3.67 C:7 5.29 -4.37 C:6 5.29 -5.77 C:5 6.50 -6.48 C:101 11.33 -6.48 C:106 11.33 -7.88 C:105 12.54 -8.58 C:104 13.76 -7.88 C:103 13.76 -6.48 C:102 12.54 -5.77 O 8.91 -7.88 O 4.08 -3.67 O 15.09 -8.31 C:103001 15.91 -7.18 O 15.09 -6.05 1 2 2 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 8 18 1 19 20 1 20 21 1 15 21 1 14 19 1', '21 24 C 10.13 -5.77 C 10.13 -4.37 O 8.91 -3.67 C 7.71 -4.37 C 7.71 -5.77 C 8.91 -6.48 C 6.50 -3.67 C 5.29 -4.37 C 5.29 -5.77 C 6.50 -6.48 C 11.33 -6.48 C 11.33 -7.88 C 12.54 -8.58 C 13.76 -7.88 C 13.76 -6.48 C 12.54 -5.77 O 8.91 -7.88 O 4.08 -3.67 O 15.09 -8.31 C 15.91 -7.18 O 15.09 -6.05 1 2 2 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 8 18 1 19 20 1 20 21 1 15 21 1 14 19 1', '21 24 C:123 10.13 -5.77 C:154 10.13 -4.37 O 8.91 -3.67 C:157 7.71 -4.37 C:119 7.71 -5.77 C:175 8.91 -6.48 C:104 6.50 -3.67 C:161 5.29 -4.37 C:116 5.29 -5.77 C:127 6.50 -6.48 C:126 11.33 -6.48 C:122 11.33 -7.88 C:108 12.54 -8.58 C:147 13.76 -7.88 C:147 13.76 -6.48 C:109 12.54 -5.77 O 8.91 -7.88 O 4.08 -3.67 O 15.09 -8.31 C:101 15.91 -7.18 O 15.09 -6.05 1 2 2 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 8 18 1 19 20 1 20 21 1 15 21 1 14 19 1', 'C16H10O5', 282.168, 'D', '4_92', 2920, '', '', '3', 1, NULL, NULL),
(11187, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]3[cH:8]4', 'COc4ccc3c(=O)c(c2ccc1OCOc1c2)coc3c4', '[CH3:55]O[c:164]4[cH:114][cH:128][c:118]3[c:175](=O)[c:125]([c:126]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:152]o[c:157]3[cH:100]4', '22 25 O 8.91 -8.55 O 4.08 -4.34 C:106 11.33 -8.55 C:105 12.54 -9.25 C:6 5.29 -6.44 C:5 6.50 -7.15 C:2 10.13 -5.04 C:102 12.54 -6.44 C:8 6.50 -4.34 C:103001 15.91 -7.85 O 15.09 -8.98 O 15.09 -6.72 O 8.91 -4.34 C:7 5.29 -5.04 C:101 11.33 -7.15 C:104 13.76 -8.55 C:103 13.76 -7.15 C:3 10.13 -6.44 C:4 8.91 -7.15 C:9 7.71 -5.04 C:10 7.71 -6.44 C:7001 4.08 -2.94 1 19 2 2 14 1 3 4 1 3 15 2 4 16 2 5 6 1 5 14 2 6 21 2 7 13 1 7 18 2 8 15 1 8 17 2 9 14 1 9 20 2 10 11 1 10 12 1 11 16 1 12 17 1 13 20 1 15 18 1 16 17 1 18 19 1 19 21 1 20 21 1 2 22 1', '22 25 O 8.91 -8.55 O 4.08 -4.34 C 11.33 -8.55 C 12.54 -9.25 C 5.29 -6.44 C 6.50 -7.15 C 10.13 -5.04 C 12.54 -6.44 C 6.50 -4.34 C 15.91 -7.85 O 15.09 -8.98 O 15.09 -6.72 O 8.91 -4.34 C 5.29 -5.04 C 11.33 -7.15 C 13.76 -8.55 C 13.76 -7.15 C 10.13 -6.44 C 8.91 -7.15 C 7.71 -5.04 C 7.71 -6.44 C 4.08 -2.94 1 19 2 2 14 1 3 4 1 3 15 2 4 16 2 5 6 1 5 14 2 6 21 2 7 13 1 7 18 2 8 15 1 8 17 2 9 14 1 9 20 2 10 11 1 10 12 1 11 16 1 12 17 1 13 20 1 15 18 1 16 17 1 18 19 1 19 21 1 20 21 1 2 22 1', '22 25 O 8.91 -8.55 O 4.08 -4.34 C:122 11.33 -8.55 C:108 12.54 -9.25 C:114 5.29 -6.44 C:128 6.50 -7.15 C:152 10.13 -5.04 C:109 12.54 -6.44 C:100 6.50 -4.34 C:101 15.91 -7.85 O 15.09 -8.98 O 15.09 -6.72 O 8.91 -4.34 C:164 5.29 -5.04 C:126 11.33 -7.15 C:147 13.76 -8.55 C:147 13.76 -7.15 C:125 10.13 -6.44 C:175 8.91 -7.15 C:157 7.71 -5.04 C:118 7.71 -6.44 C:55 4.08 -2.94 1 19 2 2 14 1 3 4 1 3 15 2 4 16 2 5 6 1 5 14 2 6 21 2 7 13 1 7 18 2 8 15 1 8 17 2 9 14 1 9 20 2 10 11 1 10 12 1 11 16 1 12 17 1 13 20 1 15 18 1 16 17 1 18 19 1 19 21 1 20 21 1 2 22 1', 'C17H12O5', 296.179, 'C', '4_93', 2909, '', '', '3', 1, NULL, NULL),
(11188, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]2[c:3]([c:101]1[cH:106][cH:105][c:104](N(=O)=O)[cH:103][cH:102]1)[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]23', 'O=c2c(c1ccc(N(=O)=O)cc1)coc3cc(O)cc(O)c23', 'O=[c:179]2[c:121]([c:138]1[cH:130][cH:123][c:147](N(=O)=O)[cH:123][cH:130]1)[cH:156]o[c:158]3[cH:94][c:165](O)[cH:100][c:162](O)[c:105]23', '22 24 O 14.91 -11.63 O 20.96 -13.73 O 22.17 -11.63 O 10.07 -7.42 O 12.49 -11.63 C:106 17.34 -11.63 C:102 18.55 -9.53 C:105 18.55 -12.33 C:103 19.75 -10.23 C:2 16.13 -8.13 C:6 11.28 -9.53 C:8 12.49 -7.42 O 14.91 -7.42 C:7 11.28 -8.13 C:5 12.49 -10.23 C:101 17.34 -10.23 C:104 19.75 -11.63 C:3 16.13 -9.53 C:4 14.91 -10.23 C:9 13.70 -8.13 C:10 13.70 -9.53 N 20.96 -12.33 1 19 2 2 22 2 3 22 2 4 14 1 5 15 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 13 1 10 18 2 11 14 2 11 15 1 12 14 1 12 20 2 13 20 1 15 21 2 16 18 1 17 22 1 18 19 1 19 21 1 20 21 1', '22 24 O 14.91 -11.63 O 20.96 -13.73 O 22.17 -11.63 O 10.07 -7.42 O 12.49 -11.63 C 17.34 -11.63 C 18.55 -9.53 C 18.55 -12.33 C 19.75 -10.23 C 16.13 -8.13 C 11.28 -9.53 C 12.49 -7.42 O 14.91 -7.42 C 11.28 -8.13 C 12.49 -10.23 C 17.34 -10.23 C 19.75 -11.63 C 16.13 -9.53 C 14.91 -10.23 C 13.70 -8.13 C 13.70 -9.53 N 20.96 -12.33 1 19 2 2 22 2 3 22 2 4 14 1 5 15 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 13 1 10 18 2 11 14 2 11 15 1 12 14 1 12 20 2 13 20 1 15 21 2 16 18 1 17 22 1 18 19 1 19 21 1 20 21 1', '22 24 O 14.91 -11.63 O 20.96 -13.73 O 22.17 -11.63 O 10.07 -7.42 O 12.49 -11.63 C:130 17.34 -11.63 C:130 18.55 -9.53 C:123 18.55 -12.33 C:123 19.75 -10.23 C:156 16.13 -8.13 C:100 11.28 -9.53 C:94 12.49 -7.42 O 14.91 -7.42 C:165 11.28 -8.13 C:162 12.49 -10.23 C:138 17.34 -10.23 C:147 19.75 -11.63 C:121 16.13 -9.53 C:179 14.91 -10.23 C:158 13.70 -8.13 C:105 13.70 -9.53 N 20.96 -12.33 1 19 2 2 22 2 3 22 2 4 14 1 5 15 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 13 1 10 18 2 11 14 2 11 15 1 12 14 1 12 20 2 13 20 1 15 21 2 16 18 1 17 22 1 18 19 1 19 21 1 20 21 1', 'C15H9NO6', 299.164, 'C+D', '4_68', 2911, '', '', '3', 1, NULL, NULL),
(11189, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]S(=O)(=O)[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'CS(=O)(=O)c3ccc(c2coc1cc(O)cc(O)c1c2=O)cc3', '[CH3:38]S(=O)(=O)[c:150]3[cH:123][cH:132][c:131]([c:123]2[cH:155]o[c:159]1[cH:95][c:165](O)[cH:100][c:164](O)[c:106]1[c:181]2=O)[cH:132][cH:123]3', '23 25 C:104001 22.19 -13.14 O 14.91 -11.75 O 20.28 -13.66 O 21.67 -11.23 O 10.08 -7.54 O 12.50 -11.75 C:102 18.54 -9.65 C:106 17.34 -11.75 C:103 19.76 -10.35 C:105 18.54 -12.45 C:2 16.13 -8.25 C:6 11.29 -9.65 C:8 12.50 -7.54 O 14.91 -7.54 C:7 11.29 -8.25 C:101 17.34 -10.35 C:5 12.50 -10.35 C:104 19.76 -11.75 C:3 16.13 -9.65 C:4 14.91 -10.35 C:9 13.71 -8.25 C:10 13.71 -9.65 S 20.98 -12.45 1 23 1 2 20 2 3 23 2 4 23 2 5 15 1 6 17 1 7 9 2 7 16 1 8 10 1 8 16 2 9 18 1 10 18 2 11 14 1 11 19 2 12 15 2 12 17 1 13 15 1 13 21 2 14 21 1 16 19 1 17 22 2 18 23 1 19 20 1 20 22 1 21 22 1', '23 25 C 22.19 -13.14 O 14.91 -11.75 O 20.28 -13.66 O 21.67 -11.23 O 10.08 -7.54 O 12.50 -11.75 C 18.54 -9.65 C 17.34 -11.75 C 19.76 -10.35 C 18.54 -12.45 C 16.13 -8.25 C 11.29 -9.65 C 12.50 -7.54 O 14.91 -7.54 C 11.29 -8.25 C 17.34 -10.35 C 12.50 -10.35 C 19.76 -11.75 C 16.13 -9.65 C 14.91 -10.35 C 13.71 -8.25 C 13.71 -9.65 S 20.98 -12.45 1 23 1 2 20 2 3 23 2 4 23 2 5 15 1 6 17 1 7 9 2 7 16 1 8 10 1 8 16 2 9 18 1 10 18 2 11 14 1 11 19 2 12 15 2 12 17 1 13 15 1 13 21 2 14 21 1 16 19 1 17 22 2 18 23 1 19 20 1 20 22 1 21 22 1', '23 25 C:38 22.19 -13.14 O 14.91 -11.75 O 20.28 -13.66 O 21.67 -11.23 O 10.08 -7.54 O 12.50 -11.75 C:132 18.54 -9.65 C:132 17.34 -11.75 C:123 19.76 -10.35 C:123 18.54 -12.45 C:155 16.13 -8.25 C:100 11.29 -9.65 C:95 12.50 -7.54 O 14.91 -7.54 C:165 11.29 -8.25 C:131 17.34 -10.35 C:164 12.50 -10.35 C:150 19.76 -11.75 C:123 16.13 -9.65 C:181 14.91 -10.35 C:159 13.71 -8.25 C:106 13.71 -9.65 S 20.98 -12.45 1 23 1 2 20 2 3 23 2 4 23 2 5 15 1 6 17 1 7 9 2 7 16 1 8 10 1 8 16 2 9 18 1 10 18 2 11 14 1 11 19 2 12 15 2 12 17 1 13 15 1 13 21 2 14 21 1 16 19 1 17 22 2 18 23 1 19 20 1 20 22 1 21 22 1', 'C16H12O6S', 332.234, 'A', '4_69', 2911, '', '', '3', 1, NULL, NULL),
(11190, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104002][CH2:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O)[cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'CCOc3ccc(c2coc1cc(O)c(O)cc1c2=O)cc3', '[CH3:15][CH2:63]O[c:158]3[cH:114][cH:130][c:125]([c:123]2[cH:152]o[c:151]1[cH:103][c:152](O)[c:145](O)[cH:108][c:117]1[c:175]2=O)[cH:130][cH:114]3', '22 24 C:104002 22.82 -13.01 O 14.33 -12.31 O 9.48 -8.11 O 9.48 -10.92 C:105 17.97 -13.01 C:103 19.18 -10.92 C:106 16.76 -12.31 C:102 17.97 -10.22 C:2 15.55 -8.82 C:8 11.91 -8.11 C:5 11.91 -10.92 C:104001 21.60 -12.31 O 20.39 -13.01 O 14.33 -8.11 C:104 19.18 -12.31 C:7 10.70 -8.82 C:6 10.70 -10.22 C:101 16.76 -10.92 C:3 15.55 -10.22 C:4 14.33 -10.92 C:9 13.12 -8.82 C:10 13.12 -10.22 1 12 1 2 20 2 3 16 1 4 17 1 5 7 1 5 15 2 6 8 2 6 15 1 7 18 2 8 18 1 9 14 1 9 19 2 10 16 1 10 21 2 11 17 1 11 22 2 12 13 1 13 15 1 14 21 1 16 17 2 18 19 1 19 20 1 20 22 1 21 22 1', '22 24 C 22.82 -13.01 O 14.33 -12.31 O 9.48 -8.11 O 9.48 -10.92 C 17.97 -13.01 C 19.18 -10.92 C 16.76 -12.31 C 17.97 -10.22 C 15.55 -8.82 C 11.91 -8.11 C 11.91 -10.92 C 21.60 -12.31 O 20.39 -13.01 O 14.33 -8.11 C 19.18 -12.31 C 10.70 -8.82 C 10.70 -10.22 C 16.76 -10.92 C 15.55 -10.22 C 14.33 -10.92 C 13.12 -8.82 C 13.12 -10.22 1 12 1 2 20 2 3 16 1 4 17 1 5 7 1 5 15 2 6 8 2 6 15 1 7 18 2 8 18 1 9 14 1 9 19 2 10 16 1 10 21 2 11 17 1 11 22 2 12 13 1 13 15 1 14 21 1 16 17 2 18 19 1 19 20 1 20 22 1 21 22 1', '22 24 C:15 22.82 -13.01 O 14.33 -12.31 O 9.48 -8.11 O 9.48 -10.92 C:114 17.97 -13.01 C:114 19.18 -10.92 C:130 16.76 -12.31 C:130 17.97 -10.22 C:152 15.55 -8.82 C:103 11.91 -8.11 C:108 11.91 -10.92 C:63 21.60 -12.31 O 20.39 -13.01 O 14.33 -8.11 C:158 19.18 -12.31 C:152 10.70 -8.82 C:145 10.70 -10.22 C:125 16.76 -10.92 C:123 15.55 -10.22 C:175 14.33 -10.92 C:151 13.12 -8.82 C:117 13.12 -10.22 1 12 1 2 20 2 3 16 1 4 17 1 5 7 1 5 15 2 6 8 2 6 15 1 7 18 2 8 18 1 9 14 1 9 19 2 10 16 1 10 21 2 11 17 1 11 22 2 12 13 1 13 15 1 14 21 1 16 17 2 18 19 1 19 20 1 20 22 1 21 22 1', 'C17H14O5', 298.179, 'C+D', '4_74', 2910, '', '', '3', 1, NULL, NULL),
(11191, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104003][CH2:104002][CH2:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O)[cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'CCCOc3ccc(c2coc1cc(O)c(O)cc1c2=O)cc3', '[CH3:10][CH2:22][CH2:69]O[c:159]3[cH:114][cH:130][c:125]([c:123]2[cH:152]o[c:151]1[cH:103][c:152](O)[c:145](O)[cH:108][c:117]1[c:175]2=O)[cH:130][cH:114]3', '23 25 C:104003 23.42 -12.31 O 13.71 -12.31 O 8.86 -8.11 O 8.86 -10.92 C:103 18.56 -10.92 C:105 17.35 -13.01 C:102 17.35 -10.22 C:106 16.14 -12.31 C:2 14.93 -8.82 C:8 11.29 -8.11 C:5 11.29 -10.92 C:104002 22.21 -13.01 C:104001 20.99 -12.31 O 19.77 -13.01 O 13.71 -8.11 C:104 18.56 -12.31 C:7 10.08 -8.82 C:6 10.08 -10.22 C:101 16.14 -10.92 C:3 14.93 -10.22 C:4 13.71 -10.92 C:9 12.50 -8.82 C:10 12.50 -10.22 1 12 1 2 21 2 3 17 1 4 18 1 5 7 2 5 16 1 6 8 1 6 16 2 7 19 1 8 19 2 9 15 1 9 20 2 10 17 1 10 22 2 11 18 1 11 23 2 12 13 1 13 14 1 14 16 1 15 22 1 17 18 2 19 20 1 20 21 1 21 23 1 22 23 1', '23 25 C 23.42 -12.31 O 13.71 -12.31 O 8.86 -8.11 O 8.86 -10.92 C 18.56 -10.92 C 17.35 -13.01 C 17.35 -10.22 C 16.14 -12.31 C 14.93 -8.82 C 11.29 -8.11 C 11.29 -10.92 C 22.21 -13.01 C 20.99 -12.31 O 19.77 -13.01 O 13.71 -8.11 C 18.56 -12.31 C 10.08 -8.82 C 10.08 -10.22 C 16.14 -10.92 C 14.93 -10.22 C 13.71 -10.92 C 12.50 -8.82 C 12.50 -10.22 1 12 1 2 21 2 3 17 1 4 18 1 5 7 2 5 16 1 6 8 1 6 16 2 7 19 1 8 19 2 9 15 1 9 20 2 10 17 1 10 22 2 11 18 1 11 23 2 12 13 1 13 14 1 14 16 1 15 22 1 17 18 2 19 20 1 20 21 1 21 23 1 22 23 1', '23 25 C:10 23.42 -12.31 O 13.71 -12.31 O 8.86 -8.11 O 8.86 -10.92 C:114 18.56 -10.92 C:114 17.35 -13.01 C:130 17.35 -10.22 C:130 16.14 -12.31 C:152 14.93 -8.82 C:103 11.29 -8.11 C:108 11.29 -10.92 C:22 22.21 -13.01 C:69 20.99 -12.31 O 19.77 -13.01 O 13.71 -8.11 C:159 18.56 -12.31 C:152 10.08 -8.82 C:145 10.08 -10.22 C:125 16.14 -10.92 C:123 14.93 -10.22 C:175 13.71 -10.92 C:151 12.50 -8.82 C:117 12.50 -10.22 1 12 1 2 21 2 3 17 1 4 18 1 5 7 2 5 16 1 6 8 1 6 16 2 7 19 1 8 19 2 9 15 1 9 20 2 10 17 1 10 22 2 11 18 1 11 23 2 12 13 1 13 14 1 14 16 1 15 22 1 17 18 2 19 20 1 20 21 1 21 23 1 22 23 1', 'C18H16O5', 312.19, 'C+D', '4_75', 2910, '', '', '3', 1, NULL, NULL),
(11192, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104003][CH:104001]([CH3:104002])O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O)[cH:5][c:10]1[c:4]2=O)[cH:106][cH:105]3', 'CC(C)Oc3ccc(c2coc1cc(O)c(O)cc1c2=O)cc3', '[CH3:22][CH:69]([CH3:22])O[c:157]3[cH:115][cH:130][c:125]([c:123]2[cH:152]o[c:151]1[cH:103][c:152](O)[c:145](O)[cH:108][c:117]1[c:175]2=O)[cH:130][cH:115]3', '23 25 C:104003 22.82 -13.01 C:104002 21.60 -10.92 O 14.32 -12.31 O 9.47 -8.11 O 9.47 -10.92 C:103 19.17 -10.92 C:105 17.96 -13.01 C:102 17.96 -10.22 C:106 16.75 -12.31 C:2 15.54 -8.82 C:8 11.90 -8.11 C:5 11.90 -10.92 O 20.38 -13.01 O 14.32 -8.11 C:104 19.17 -12.31 C:7 10.69 -8.82 C:6 10.69 -10.22 C:101 16.75 -10.92 C:3 15.54 -10.22 C:4 14.32 -10.92 C:9 13.11 -8.82 C:10 13.11 -10.22 C:104001 21.60 -12.31 1 23 1 2 23 1 3 20 2 4 16 1 5 17 1 6 8 2 6 15 1 7 9 1 7 15 2 8 18 1 9 18 2 10 14 1 10 19 2 11 16 1 11 21 2 12 17 1 12 22 2 13 15 1 13 23 1 14 21 1 16 17 2 18 19 1 19 20 1 20 22 1 21 22 1', '23 25 C 22.82 -13.01 C 21.60 -10.92 O 14.32 -12.31 O 9.47 -8.11 O 9.47 -10.92 C 19.17 -10.92 C 17.96 -13.01 C 17.96 -10.22 C 16.75 -12.31 C 15.54 -8.82 C 11.90 -8.11 C 11.90 -10.92 O 20.38 -13.01 O 14.32 -8.11 C 19.17 -12.31 C 10.69 -8.82 C 10.69 -10.22 C 16.75 -10.92 C 15.54 -10.22 C 14.32 -10.92 C 13.11 -8.82 C 13.11 -10.22 C 21.60 -12.31 1 23 1 2 23 1 3 20 2 4 16 1 5 17 1 6 8 2 6 15 1 7 9 1 7 15 2 8 18 1 9 18 2 10 14 1 10 19 2 11 16 1 11 21 2 12 17 1 12 22 2 13 15 1 13 23 1 14 21 1 16 17 2 18 19 1 19 20 1 20 22 1 21 22 1', '23 25 C:22 22.82 -13.01 C:22 21.60 -10.92 O 14.32 -12.31 O 9.47 -8.11 O 9.47 -10.92 C:115 19.17 -10.92 C:115 17.96 -13.01 C:130 17.96 -10.22 C:130 16.75 -12.31 C:152 15.54 -8.82 C:103 11.90 -8.11 C:108 11.90 -10.92 O 20.38 -13.01 O 14.32 -8.11 C:157 19.17 -12.31 C:152 10.69 -8.82 C:145 10.69 -10.22 C:125 16.75 -10.92 C:123 15.54 -10.22 C:175 14.32 -10.92 C:151 13.11 -8.82 C:117 13.11 -10.22 C:69 21.60 -12.31 1 23 1 2 23 1 3 20 2 4 16 1 5 17 1 6 8 2 6 15 1 7 9 1 7 15 2 8 18 1 9 18 2 10 14 1 10 19 2 11 16 1 11 21 2 12 17 1 12 22 2 13 15 1 13 23 1 14 21 1 16 17 2 18 19 1 19 20 1 20 22 1 21 22 1', 'C18H16O5', 312.19, 'C+D', '4_76', 2910, '', '', '3', 1, NULL, NULL),
(11193, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104005][CH2:104004][CH2:104003][CH2:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O)[cH:5][c:10]1[c:4]2=O)[cH:102][cH:103]3', 'CCCCOc3ccc(c2coc1cc(O)c(O)cc1c2=O)cc3', '[CH3:14][CH2:19][CH2:31][CH2:67]O[c:159]3[cH:114][cH:130][c:125]([c:123]2[cH:152]o[c:151]1[cH:103][c:152](O)[c:145](O)[cH:109][c:117]1[c:175]2=O)[cH:130][cH:114]3', '24 26 C:104005 24.01 -13.01 O 13.08 -12.31 O 8.24 -8.11 O 8.24 -10.92 C:105 16.72 -13.01 C:103 17.93 -10.92 C:106 15.51 -12.31 C:102 16.72 -10.22 C:2 14.30 -8.82 C:8 10.67 -8.11 C:5 10.67 -10.92 C:104004 22.79 -12.31 C:104003 21.58 -13.01 C:104001 20.36 -12.31 O 19.14 -13.01 O 13.08 -8.11 C:104 17.93 -12.31 C:7 9.46 -8.82 C:6 9.46 -10.22 C:101 15.51 -10.92 C:3 14.30 -10.22 C:4 13.08 -10.92 C:9 11.87 -8.82 C:10 11.87 -10.22 1 12 1 2 22 2 3 18 1 4 19 1 5 7 1 5 17 2 6 8 2 6 17 1 7 20 2 8 20 1 9 16 1 9 21 2 10 18 1 10 23 2 11 19 1 11 24 2 12 13 1 13 14 1 14 15 1 15 17 1 16 23 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 1', '24 26 C 24.01 -13.01 O 13.08 -12.31 O 8.24 -8.11 O 8.24 -10.92 C 16.72 -13.01 C 17.93 -10.92 C 15.51 -12.31 C 16.72 -10.22 C 14.30 -8.82 C 10.67 -8.11 C 10.67 -10.92 C 22.79 -12.31 C 21.58 -13.01 C 20.36 -12.31 O 19.14 -13.01 O 13.08 -8.11 C 17.93 -12.31 C 9.46 -8.82 C 9.46 -10.22 C 15.51 -10.92 C 14.30 -10.22 C 13.08 -10.92 C 11.87 -8.82 C 11.87 -10.22 1 12 1 2 22 2 3 18 1 4 19 1 5 7 1 5 17 2 6 8 2 6 17 1 7 20 2 8 20 1 9 16 1 9 21 2 10 18 1 10 23 2 11 19 1 11 24 2 12 13 1 13 14 1 14 15 1 15 17 1 16 23 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 1', '24 26 C:14 24.01 -13.01 O 13.08 -12.31 O 8.24 -8.11 O 8.24 -10.92 C:114 16.72 -13.01 C:114 17.93 -10.92 C:130 15.51 -12.31 C:130 16.72 -10.22 C:152 14.30 -8.82 C:103 10.67 -8.11 C:109 10.67 -10.92 C:19 22.79 -12.31 C:31 21.58 -13.01 C:67 20.36 -12.31 O 19.14 -13.01 O 13.08 -8.11 C:159 17.93 -12.31 C:152 9.46 -8.82 C:145 9.46 -10.22 C:125 15.51 -10.92 C:123 14.30 -10.22 C:175 13.08 -10.92 C:151 11.87 -8.82 C:117 11.87 -10.22 1 12 1 2 22 2 3 18 1 4 19 1 5 7 1 5 17 2 6 8 2 6 17 1 7 20 2 8 20 1 9 16 1 9 21 2 10 18 1 10 23 2 11 19 1 11 24 2 12 13 1 13 14 1 14 15 1 15 17 1 16 23 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 1', 'C19H18O5', 326.2, 'C+D', '4_77', 2910, '', '', '3', 1, NULL, NULL),
(11194, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6002][CH2:6001]O[c:6]4[c:7](O[CH3:7001])[cH:8][c:9]3o[cH:2][c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[c:4](=O)[c:10]3[c:5]4O[CH3:5001]', 'CCOc4c(OC)cc3occ(c2ccc1OCOc1c2)c(=O)c3c4OC', '[CH3:9999][CH2:9999]O[c:140]4[c:158](O[CH3:56])[cH:96][c:153]3o[cH:151][c:126]([c:126]2[cH:123][cH:108][c:148]1O[CH2:101]O[c:148]1[cH:110]2)[c:175](=O)[c:112]3[c:155]4O[CH3:56]', '27 30 C:3 11.35 -6.47 C:2 11.35 -5.07 O 10.13 -4.37 C:9 8.92 -5.07 C:10 8.92 -6.47 C:4 10.13 -7.17 C:8 7.71 -4.37 C:7 6.50 -5.07 C:6 6.50 -6.47 C:5 7.71 -7.17 C:101 12.56 -7.17 C:106 12.56 -8.57 C:105 13.77 -9.27 C:104 14.98 -8.57 C:103 14.98 -7.17 C:102 13.77 -6.47 O 10.13 -8.57 O 7.71 -8.57 O 5.28 -7.17 C:6001 4.07 -6.47 O 5.28 -4.36 C:5001 6.49 -9.27 C:6002 2.85 -7.17 C:7001 5.28 -2.96 O 16.31 -9.00 C:103001 17.13 -7.87 O 16.31 -6.74 1 2 2 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 10 18 1 9 19 1 19 20 1 8 21 1 18 22 1 20 23 1 21 24 1 25 26 1 26 27 1 15 27 1 14 25 1', '27 30 C 11.35 -6.47 C 11.35 -5.07 O 10.13 -4.37 C 8.92 -5.07 C 8.92 -6.47 C 10.13 -7.17 C 7.71 -4.37 C 6.50 -5.07 C 6.50 -6.47 C 7.71 -7.17 C 12.56 -7.17 C 12.56 -8.57 C 13.77 -9.27 C 14.98 -8.57 C 14.98 -7.17 C 13.77 -6.47 O 10.13 -8.57 O 7.71 -8.57 O 5.28 -7.17 C 4.07 -6.47 O 5.28 -4.36 C 6.49 -9.27 C 2.85 -7.17 C 5.28 -2.96 O 16.31 -9.00 C 17.13 -7.87 O 16.31 -6.74 1 2 2 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 10 18 1 9 19 1 19 20 1 8 21 1 18 22 1 20 23 1 21 24 1 25 26 1 26 27 1 15 27 1 14 25 1', '27 30 C:126 11.35 -6.47 C:151 11.35 -5.07 O 10.13 -4.37 C:153 8.92 -5.07 C:112 8.92 -6.47 C:175 10.13 -7.17 C:96 7.71 -4.37 C:158 6.50 -5.07 C:140 6.50 -6.47 C:155 7.71 -7.17 C:126 12.56 -7.17 C:123 12.56 -8.57 C:108 13.77 -9.27 C:148 14.98 -8.57 C:148 14.98 -7.17 C:110 13.77 -6.47 O 10.13 -8.57 O 7.71 -8.57 O 5.28 -7.17 C 4.07 -6.47 O 5.28 -4.36 C:56 6.49 -9.27 C 2.85 -7.17 C:56 5.28 -2.96 O 16.31 -9.00 C:101 17.13 -7.87 O 16.31 -6.74 1 2 2 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 10 18 1 9 19 1 19 20 1 8 21 1 18 22 1 20 23 1 21 24 1 25 26 1 26 27 1 15 27 1 14 25 1', 'C20H18O7', 370.21, 'C', '4_134', 2921, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11195, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6001]O[c:6]4[c:7](O[C:7001]([CH3:7002])=O)[cH:8][c:9]3o[cH:2][c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[c:4](=O)[c:10]3[c:5]4O[CH3:5001]', 'COc4c(OC(C)=O)cc3occ(c2ccc1OCOc1c2)c(=O)c3c4OC', '[CH3:62]O[c:141]4[c:158](O[C:9999]([CH3:9999])=O)[cH:96][c:153]3o[cH:151][c:126]([c:126]2[cH:123][cH:108][c:148]1O[CH2:101]O[c:148]1[cH:110]2)[c:175](=O)[c:114]3[c:155]4O[CH3:61]', '28 31 C:6001 9.56 -11.30 C:5001 11.99 -14.09 C:7002 9.56 -7.09 O 11.99 -7.09 O 15.62 -13.40 C:106 18.07 -13.40 C:105 19.29 -14.09 C:2 16.85 -9.90 C:102 19.29 -11.30 C:8 13.21 -9.19 C:103001 22.65 -12.70 O 10.78 -12.00 O 13.21 -13.40 O 21.83 -13.82 O 21.83 -11.57 O 10.78 -9.19 O 15.62 -9.19 C:7001 10.78 -7.79 C:101 18.07 -12.00 C:104 20.50 -13.40 C:103 20.50 -12.00 C:7 11.99 -9.90 C:3 16.85 -11.30 C:6 11.99 -11.30 C:5 13.21 -12.00 C:4 15.62 -12.00 C:9 14.41 -9.90 C:10 14.41 -11.30 1 12 1 2 13 1 3 18 1 4 18 2 5 26 2 6 7 1 6 19 2 7 20 2 8 17 1 8 23 2 9 19 1 9 21 2 10 22 1 10 27 2 11 14 1 11 15 1 12 24 1 13 25 1 14 20 1 15 21 1 16 18 1 16 22 1 17 27 1 19 23 1 20 21 1 22 24 2 23 26 1 24 25 1 25 28 2 26 28 1 27 28 1', '28 31 C 9.56 -11.30 C 11.99 -14.09 C 9.56 -7.09 O 11.99 -7.09 O 15.62 -13.40 C 18.07 -13.40 C 19.29 -14.09 C 16.85 -9.90 C 19.29 -11.30 C 13.21 -9.19 C 22.65 -12.70 O 10.78 -12.00 O 13.21 -13.40 O 21.83 -13.82 O 21.83 -11.57 O 10.78 -9.19 O 15.62 -9.19 C 10.78 -7.79 C 18.07 -12.00 C 20.50 -13.40 C 20.50 -12.00 C 11.99 -9.90 C 16.85 -11.30 C 11.99 -11.30 C 13.21 -12.00 C 15.62 -12.00 C 14.41 -9.90 C 14.41 -11.30 1 12 1 2 13 1 3 18 1 4 18 2 5 26 2 6 7 1 6 19 2 7 20 2 8 17 1 8 23 2 9 19 1 9 21 2 10 22 1 10 27 2 11 14 1 11 15 1 12 24 1 13 25 1 14 20 1 15 21 1 16 18 1 16 22 1 17 27 1 19 23 1 20 21 1 22 24 2 23 26 1 24 25 1 25 28 2 26 28 1 27 28 1', '28 31 C:62 9.56 -11.30 C:61 11.99 -14.09 C 9.56 -7.09 O 11.99 -7.09 O 15.62 -13.40 C:123 18.07 -13.40 C:108 19.29 -14.09 C:151 16.85 -9.90 C:110 19.29 -11.30 C:96 13.21 -9.19 C:101 22.65 -12.70 O 10.78 -12.00 O 13.21 -13.40 O 21.83 -13.82 O 21.83 -11.57 O 10.78 -9.19 O 15.62 -9.19 C 10.78 -7.79 C:126 18.07 -12.00 C:148 20.50 -13.40 C:148 20.50 -12.00 C:158 11.99 -9.90 C:126 16.85 -11.30 C:141 11.99 -11.30 C:155 13.21 -12.00 C:175 15.62 -12.00 C:153 14.41 -9.90 C:114 14.41 -11.30 1 12 1 2 13 1 3 18 1 4 18 2 5 26 2 6 7 1 6 19 2 7 20 2 8 17 1 8 23 2 9 19 1 9 21 2 10 22 1 10 27 2 11 14 1 11 15 1 12 24 1 13 25 1 14 20 1 15 21 1 16 18 1 16 22 1 17 27 1 19 23 1 20 21 1 22 24 2 23 26 1 24 25 1 25 28 2 26 28 1 27 28 1', 'C20H16O8', 384.209, 'C', '4_133', 2921, '', '', '3', 1, NULL, NULL),
(11196, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6001]O[c:6]4[c:7](O)[cH:8][c:9]3o[cH:2][c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[c:4](=O)[c:10]3[c:5]4O[CH3:5001]', 'COc4c(O)cc3occ(c2ccc1OCOc1c2)c(=O)c3c4OC', '[CH3:61]O[c:140]4[c:156](O)[cH:100][c:153]3o[cH:151][c:125]([c:126]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:111]2)[c:175](=O)[c:111]3[c:155]4O[CH3:62]', '25 28 C:6001 3.45 -6.81 C:5001 5.87 -9.60 O 9.51 -8.91 C:106 11.94 -8.91 C:105 13.15 -9.60 C:2 10.73 -5.41 C:102 13.15 -6.81 C:8 7.09 -4.71 C:103001 16.51 -8.21 O 4.66 -7.51 O 7.09 -8.91 O 15.69 -9.33 O 15.69 -7.08 O 4.66 -4.70 O 9.51 -4.71 C:101 11.94 -7.51 C:104 14.36 -8.91 C:103 14.36 -7.51 C:7 5.88 -5.41 C:3 10.73 -6.81 C:6 5.88 -6.81 C:5 7.09 -7.51 C:4 9.51 -7.51 C:9 8.30 -5.41 C:10 8.30 -6.81 1 10 1 2 11 1 3 23 2 4 5 1 4 16 2 5 17 2 6 15 1 6 20 2 7 16 1 7 18 2 8 19 1 8 24 2 9 12 1 9 13 1 10 21 1 11 22 1 12 17 1 13 18 1 14 19 1 15 24 1 16 20 1 17 18 1 19 21 2 20 23 1 21 22 1 22 25 2 23 25 1 24 25 1', '25 28 C 3.45 -6.81 C 5.87 -9.60 O 9.51 -8.91 C 11.94 -8.91 C 13.15 -9.60 C 10.73 -5.41 C 13.15 -6.81 C 7.09 -4.71 C 16.51 -8.21 O 4.66 -7.51 O 7.09 -8.91 O 15.69 -9.33 O 15.69 -7.08 O 4.66 -4.70 O 9.51 -4.71 C 11.94 -7.51 C 14.36 -8.91 C 14.36 -7.51 C 5.88 -5.41 C 10.73 -6.81 C 5.88 -6.81 C 7.09 -7.51 C 9.51 -7.51 C 8.30 -5.41 C 8.30 -6.81 1 10 1 2 11 1 3 23 2 4 5 1 4 16 2 5 17 2 6 15 1 6 20 2 7 16 1 7 18 2 8 19 1 8 24 2 9 12 1 9 13 1 10 21 1 11 22 1 12 17 1 13 18 1 14 19 1 15 24 1 16 20 1 17 18 1 19 21 2 20 23 1 21 22 1 22 25 2 23 25 1 24 25 1', '25 28 C:61 3.45 -6.81 C:62 5.87 -9.60 O 9.51 -8.91 C:122 11.94 -8.91 C:108 13.15 -9.60 C:151 10.73 -5.41 C:111 13.15 -6.81 C:100 7.09 -4.71 C:101 16.51 -8.21 O 4.66 -7.51 O 7.09 -8.91 O 15.69 -9.33 O 15.69 -7.08 O 4.66 -4.70 O 9.51 -4.71 C:126 11.94 -7.51 C:147 14.36 -8.91 C:147 14.36 -7.51 C:156 5.88 -5.41 C:125 10.73 -6.81 C:140 5.88 -6.81 C:155 7.09 -7.51 C:175 9.51 -7.51 C:153 8.30 -5.41 C:111 8.30 -6.81 1 10 1 2 11 1 3 23 2 4 5 1 4 16 2 5 17 2 6 15 1 6 20 2 7 16 1 7 18 2 8 19 1 8 24 2 9 12 1 9 13 1 10 21 1 11 22 1 12 17 1 13 18 1 14 19 1 15 24 1 16 20 1 17 18 1 19 21 2 20 23 1 21 22 1 22 25 2 23 25 1 24 25 1', 'C18H14O7', 342.188, 'C', '4_131', 2921, '', '', '3', 1, NULL, NULL),
(11197, '4,4''-Dimethoxylonchocarpic', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', '[CH3:104001]O[c:104]4[cH:103][cH:102][c:101]([c:3]3[c:4](O[CH3:4001])[c:10]2[c:5](O[CH3:5001])[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:7]1[c:8]([CH2:8001][CH:8002]=[C:8003]([CH3:8005])[CH3:8004])[c:9]2o[c:2]3=O)[cH:106][cH:105]4', 'COc4ccc(c3c(OC)c2c(OC)c1C=CC(C)(C)Oc1c(CC=C(C)C)c2oc3=O)cc4', '[CH3:55]O[c:159]4[cH:113][cH:131][c:124]([c:112]3[c:164](O[CH3:63])[c:105]2[c:152](O[CH3:61])[c:112]1[CH:116]=[CH:131][C:77]([CH3:28])([CH3:28])O[c:154]1[c:113]([CH2:21][CH:122]=[C:131]([CH3:18])[CH3:25])[c:151]2o[c:163]3=O)[cH:132][cH:113]4', '34 37 C:104001 22.83 -15.87 C:5001 13.07 -14.42 C:4001 15.54 -14.46 C:8005 14.29 -5.35 C:8004 16.74 -5.38 C:6005 10.69 -8.86 C:6004 9.47 -10.95 O 19.20 -9.59 C:6001 11.89 -12.33 C:6002 10.69 -11.64 C:8002 15.54 -7.45 C:103 21.64 -12.35 C:105 20.41 -14.46 C:102 20.41 -11.64 C:106 19.20 -13.76 C:8001 14.31 -8.16 O 22.83 -14.47 O 14.29 -13.74 O 16.74 -13.76 O 11.89 -9.56 O 16.74 -9.55 C:8003 15.54 -6.06 C:104 21.64 -13.76 C:101 19.20 -12.35 C:6 13.07 -11.64 C:7 13.07 -10.25 C:8 14.31 -9.55 C:5 14.29 -12.35 C:4 16.74 -12.35 C:3 17.99 -11.64 C:2 17.99 -10.25 C:9 15.54 -10.25 C:10 15.54 -11.64 C:6003 10.69 -10.25 1 17 1 2 18 1 3 19 1 4 22 1 5 22 1 6 34 1 7 34 1 8 31 2 9 10 2 9 25 1 10 34 1 11 16 1 11 22 2 12 14 1 12 23 2 13 15 2 13 23 1 14 24 2 15 24 1 16 27 1 17 23 1 18 28 1 19 29 1 20 26 1 20 34 1 21 31 1 21 32 1 24 30 1 25 26 1 25 28 2 26 27 2 27 32 1 28 33 1 29 30 2 29 33 1 30 31 1 32 33 2', '34 37 C 22.83 -15.87 C 13.07 -14.42 C 15.54 -14.46 C 14.29 -5.35 C 16.74 -5.38 C 10.69 -8.86 C 9.47 -10.95 O 19.20 -9.59 C 11.89 -12.33 C 10.69 -11.64 C 15.54 -7.45 C 21.64 -12.35 C 20.41 -14.46 C 20.41 -11.64 C 19.20 -13.76 C 14.31 -8.16 O 22.83 -14.47 O 14.29 -13.74 O 16.74 -13.76 O 11.89 -9.56 O 16.74 -9.55 C 15.54 -6.06 C 21.64 -13.76 C 19.20 -12.35 C 13.07 -11.64 C 13.07 -10.25 C 14.31 -9.55 C 14.29 -12.35 C 16.74 -12.35 C 17.99 -11.64 C 17.99 -10.25 C 15.54 -10.25 C 15.54 -11.64 C 10.69 -10.25 1 17 1 2 18 1 3 19 1 4 22 1 5 22 1 6 34 1 7 34 1 8 31 2 9 10 2 9 25 1 10 34 1 11 16 1 11 22 2 12 14 1 12 23 2 13 15 2 13 23 1 14 24 2 15 24 1 16 27 1 17 23 1 18 28 1 19 29 1 20 26 1 20 34 1 21 31 1 21 32 1 24 30 1 25 26 1 25 28 2 26 27 2 27 32 1 28 33 1 29 30 2 29 33 1 30 31 1 32 33 2', '34 37 C:55 22.83 -15.87 C:61 13.07 -14.42 C:63 15.54 -14.46 C:18 14.29 -5.35 C:25 16.74 -5.38 C:28 10.69 -8.86 C:28 9.47 -10.95 O 19.20 -9.59 C:116 11.89 -12.33 C:131 10.69 -11.64 C:122 15.54 -7.45 C:113 21.64 -12.35 C:113 20.41 -14.46 C:131 20.41 -11.64 C:132 19.20 -13.76 C:21 14.31 -8.16 O 22.83 -14.47 O 14.29 -13.74 O 16.74 -13.76 O 11.89 -9.56 O 16.74 -9.55 C:131 15.54 -6.06 C:159 21.64 -13.76 C:124 19.20 -12.35 C:112 13.07 -11.64 C:154 13.07 -10.25 C:113 14.31 -9.55 C:152 14.29 -12.35 C:164 16.74 -12.35 C:112 17.99 -11.64 C:163 17.99 -10.25 C:151 15.54 -10.25 C:105 15.54 -11.64 C:77 10.69 -10.25 1 17 1 2 18 1 3 19 1 4 22 1 5 22 1 6 34 1 7 34 1 8 31 2 9 10 2 9 25 1 10 34 1 11 16 1 11 22 2 12 14 1 12 23 2 13 15 2 13 23 1 14 24 2 15 24 1 16 27 1 17 23 1 18 28 1 19 29 1 20 26 1 20 34 1 21 31 1 21 32 1 24 30 1 25 26 1 25 28 2 26 27 2 27 32 1 28 33 1 29 30 2 29 33 1 30 31 1 32 33 2', 'C28H30O6', 462.296, 'D', '4_185', 2922, '', '', '3', 1, NULL, NULL),
(11198, '4,4''-Dimethoxyscandenin', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[c:4](O[CH3:4001])[c:10]2[c:5](O[CH3:5001])[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6005])[c:7]1O[C:8003]([CH3:8004])([CH3:8005])[CH:8002]=[CH:8001][c:8]1[c:9]2o[c:2]3=O)[cH:102][cH:103]4', 'COc4ccc(c3c(OC)c2c(OC)c(CC=C(C)C)c1OC(C)(C)C=Cc1c2oc3=O)cc4', '[CH3:55]O[c:159]4[cH:113][cH:132][c:124]([c:112]3[c:137](O[CH3:61])[c:104]2[c:155](O[CH3:63])[c:108]([CH2:22][CH:122]=[C:131]([CH3:25])[CH3:18])[c:154]1O[C:77]([CH3:28])([CH3:28])[CH:130]=[CH:114][c:120]1[c:147]2o[c:161]3=O)[cH:132][cH:113]4', '34 37 C:104001 22.83 -15.11 C:5001 13.12 -13.67 C:4001 15.57 -13.71 C:6004 10.68 -15.07 C:6005 9.48 -12.97 C:8004 10.68 -8.11 C:8005 11.91 -6.01 O 19.21 -8.85 C:8001 14.35 -7.42 C:8002 13.12 -6.72 C:6002 11.91 -12.99 C:105 20.41 -13.71 C:103 21.64 -11.61 C:106 19.21 -13.02 C:102 20.41 -10.90 C:6001 11.91 -11.59 O 22.83 -13.72 O 14.33 -13.00 O 16.77 -13.02 O 11.91 -8.80 O 16.77 -8.81 C:6003 10.68 -13.67 C:104 21.64 -13.02 C:101 19.21 -11.61 C:8 14.35 -8.81 C:6 13.12 -10.90 C:7 13.12 -9.51 C:5 14.35 -11.61 C:4 16.77 -11.61 C:3 18.02 -10.90 C:2 18.02 -9.51 C:9 15.57 -9.51 C:10 15.57 -10.90 C:8003 11.91 -7.41 1 17 1 2 18 1 3 19 1 4 22 1 5 22 1 6 34 1 7 34 1 8 31 2 9 10 2 9 25 1 10 34 1 11 16 1 11 22 2 12 14 2 12 23 1 13 15 1 13 23 2 14 24 1 15 24 2 16 26 1 17 23 1 18 28 1 19 29 1 20 27 1 20 34 1 21 31 1 21 32 1 24 30 1 25 27 2 25 32 1 26 27 1 26 28 2 28 33 1 29 30 2 29 33 1 30 31 1 32 33 2', '34 37 C 22.83 -15.11 C 13.12 -13.67 C 15.57 -13.71 C 10.68 -15.07 C 9.48 -12.97 C 10.68 -8.11 C 11.91 -6.01 O 19.21 -8.85 C 14.35 -7.42 C 13.12 -6.72 C 11.91 -12.99 C 20.41 -13.71 C 21.64 -11.61 C 19.21 -13.02 C 20.41 -10.90 C 11.91 -11.59 O 22.83 -13.72 O 14.33 -13.00 O 16.77 -13.02 O 11.91 -8.80 O 16.77 -8.81 C 10.68 -13.67 C 21.64 -13.02 C 19.21 -11.61 C 14.35 -8.81 C 13.12 -10.90 C 13.12 -9.51 C 14.35 -11.61 C 16.77 -11.61 C 18.02 -10.90 C 18.02 -9.51 C 15.57 -9.51 C 15.57 -10.90 C 11.91 -7.41 1 17 1 2 18 1 3 19 1 4 22 1 5 22 1 6 34 1 7 34 1 8 31 2 9 10 2 9 25 1 10 34 1 11 16 1 11 22 2 12 14 2 12 23 1 13 15 1 13 23 2 14 24 1 15 24 2 16 26 1 17 23 1 18 28 1 19 29 1 20 27 1 20 34 1 21 31 1 21 32 1 24 30 1 25 27 2 25 32 1 26 27 1 26 28 2 28 33 1 29 30 2 29 33 1 30 31 1 32 33 2', '34 37 C:55 22.83 -15.11 C:63 13.12 -13.67 C:61 15.57 -13.71 C:25 10.68 -15.07 C:18 9.48 -12.97 C:28 10.68 -8.11 C:28 11.91 -6.01 O 19.21 -8.85 C:114 14.35 -7.42 C:130 13.12 -6.72 C:122 11.91 -12.99 C:113 20.41 -13.71 C:113 21.64 -11.61 C:132 19.21 -13.02 C:132 20.41 -10.90 C:22 11.91 -11.59 O 22.83 -13.72 O 14.33 -13.00 O 16.77 -13.02 O 11.91 -8.80 O 16.77 -8.81 C:131 10.68 -13.67 C:159 21.64 -13.02 C:124 19.21 -11.61 C:120 14.35 -8.81 C:108 13.12 -10.90 C:154 13.12 -9.51 C:155 14.35 -11.61 C:137 16.77 -11.61 C:112 18.02 -10.90 C:161 18.02 -9.51 C:147 15.57 -9.51 C:104 15.57 -10.90 C:77 11.91 -7.41 1 17 1 2 18 1 3 19 1 4 22 1 5 22 1 6 34 1 7 34 1 8 31 2 9 10 2 9 25 1 10 34 1 11 16 1 11 22 2 12 14 2 12 23 1 13 15 1 13 23 2 14 24 1 15 24 2 16 26 1 17 23 1 18 28 1 19 29 1 20 27 1 20 34 1 21 31 1 21 32 1 24 30 1 25 27 2 25 32 1 26 27 1 26 28 2 28 33 1 29 30 2 29 33 1 30 31 1 32 33 2', 'C28H30O6', 462.296, 'D', '4_184', 2922, '', '', '3', 1, NULL, NULL),
(11199, 'Rothindin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]4[c:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2]o[c:9]5[cH:8][c:7](O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O)[cH:6][cH:5][c:10]45', 'O=c4c(c2ccc1OCOc1c2)coc5cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc45', 'O=[c:174]4[c:125]([c:123]2[cH:122][cH:108][c:147]1O[CH2:101]O[c:147]1[cH:109]2)[cH:154]o[c:157]5[cH:103][c:161](O[C@@H:100]3O[C@H:77]([CH2:64]O)[C@@H:70](O)[C@H:76](O)[C@H:73]3O)[cH:116][cH:127][c:118]45', '32 36 O 16.25 -15.13 O 15.04 -7.44 O 11.40 -5.34 O 8.98 -6.74 O 8.98 -9.54 C:106 18.67 -15.13 C:105 19.89 -15.82 C:6 12.61 -13.03 C:5 13.83 -13.73 C:2 17.46 -11.63 C:102 19.89 -13.03 C:8 13.83 -10.93 C:206 13.83 -6.74 C:103001 23.26 -14.43 O 22.44 -15.57 O 22.44 -13.30 O 11.40 -10.93 O 12.61 -8.84 O 16.25 -10.93 C:7 12.61 -11.63 C:101 18.67 -13.73 C:104 21.10 -15.13 C:103 21.10 -13.73 C:3 17.46 -13.03 C:4 16.25 -13.73 C:9 15.04 -11.63 C:10 15.04 -13.03 C:205 12.61 -7.44 C:204 11.40 -6.74 C:203 10.19 -7.44 C:202 10.19 -8.84 C:201 11.40 -9.54 1 25 2 2 13 1 29 3 -2 30 4 -1 31 5 -2 6 7 2 6 21 1 7 22 1 8 9 2 8 20 1 9 27 1 10 19 1 10 24 2 11 21 2 11 23 1 12 20 2 12 26 1 28 13 -1 14 15 1 14 16 1 15 22 1 16 23 1 17 20 1 32 17 -1 18 28 1 18 32 1 19 26 1 21 24 1 22 23 2 24 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', '32 36 O 16.25 -15.13 O 15.04 -7.44 O 11.40 -5.34 O 8.98 -6.74 O 8.98 -9.54 C 18.67 -15.13 C 19.89 -15.82 C 12.61 -13.03 C 13.83 -13.73 C 17.46 -11.63 C 19.89 -13.03 C 13.83 -10.93 C 13.83 -6.74 C 23.26 -14.43 O 22.44 -15.57 O 22.44 -13.30 O 11.40 -10.93 O 12.61 -8.84 O 16.25 -10.93 C 12.61 -11.63 C 18.67 -13.73 C 21.10 -15.13 C 21.10 -13.73 C 17.46 -13.03 C 16.25 -13.73 C 15.04 -11.63 C 15.04 -13.03 C 12.61 -7.44 C 11.40 -6.74 C 10.19 -7.44 C 10.19 -8.84 C 11.40 -9.54 1 25 2 2 13 1 29 3 -2 30 4 -1 31 5 -2 6 7 2 6 21 1 7 22 1 8 9 2 8 20 1 9 27 1 10 19 1 10 24 2 11 21 2 11 23 1 12 20 2 12 26 1 28 13 -1 14 15 1 14 16 1 15 22 1 16 23 1 17 20 1 32 17 -1 18 28 1 18 32 1 19 26 1 21 24 1 22 23 2 24 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', '32 36 O 16.25 -15.13 O 15.04 -7.44 O 11.40 -5.34 O 8.98 -6.74 O 8.98 -9.54 C:122 18.67 -15.13 C:108 19.89 -15.82 C:116 12.61 -13.03 C:127 13.83 -13.73 C:154 17.46 -11.63 C:109 19.89 -13.03 C:103 13.83 -10.93 C:64 13.83 -6.74 C:101 23.26 -14.43 O 22.44 -15.57 O 22.44 -13.30 O 11.40 -10.93 O 12.61 -8.84 O 16.25 -10.93 C:161 12.61 -11.63 C:123 18.67 -13.73 C:147 21.10 -15.13 C:147 21.10 -13.73 C:125 17.46 -13.03 C:174 16.25 -13.73 C:157 15.04 -11.63 C:118 15.04 -13.03 C:77 12.61 -7.44 C:70 11.40 -6.74 C:76 10.19 -7.44 C:73 10.19 -8.84 C:100 11.40 -9.54 1 25 2 2 13 1 29 3 -2 30 4 -1 31 5 -2 6 7 2 6 21 1 7 22 1 8 9 2 8 20 1 9 27 1 10 19 1 10 24 2 11 21 2 11 23 1 12 20 2 12 26 1 28 13 -1 14 15 1 14 16 1 15 22 1 16 23 1 17 20 1 32 17 -1 18 28 1 18 32 1 19 26 1 21 24 1 22 23 2 24 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', 'C22H20O10', 444.229, 'A', '4_154', 2923, '', '', '3', 1, NULL, NULL),
(11200, 'Iridin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:105001]O[c:105]4[cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[c:6](O[CH3:6001])[c:5](O)[c:10]2[c:4]3=O)[cH:102][c:103](O)[c:104]4O[CH3:104001]', 'COc4cc(c3coc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(OC)c(O)c2c3=O)cc(O)c4OC', '[CH3:60]O[c:152]4[cH:111][c:126]([c:122]3[cH:155]o[c:153]2[cH:94][c:157](O[C@@H:100]1O[C@H:77]([CH2:64]O)[C@@H:70](O)[C@H:77](O)[C@H:73]1O)[c:131](O[CH3:61])[c:153](O)[c:105]2[c:178]3=O)[cH:105][c:150](O)[c:137]4O[CH3:56]', '37 40 C:105001 19.16 -16.88 C:104001 22.77 -16.19 C:6001 10.65 -11.97 O 16.72 -14.08 O 15.51 -6.39 O 22.77 -11.98 O 14.31 -14.08 O 11.86 -4.28 O 9.44 -5.68 O 9.44 -8.49 C:2 17.93 -10.58 C:102 20.37 -11.98 C:106 19.16 -14.08 C:8 14.31 -9.88 C:206 14.31 -5.68 O 20.37 -16.17 O 22.77 -14.79 O 11.86 -12.68 O 11.86 -9.88 O 13.07 -7.79 O 16.72 -9.88 C:103 21.57 -12.68 C:101 19.16 -12.68 C:105 20.37 -14.77 C:7 13.07 -10.58 C:5 14.31 -12.68 C:3 17.93 -11.98 C:104 21.57 -14.08 C:6 13.07 -11.98 C:4 16.72 -12.68 C:9 15.51 -10.58 C:10 15.51 -11.98 C:205 13.07 -6.39 C:204 11.86 -5.68 C:203 10.65 -6.39 C:202 10.65 -7.79 C:201 11.86 -8.49 1 16 1 2 17 1 3 18 1 4 30 2 5 15 1 6 22 1 7 26 1 34 8 -2 35 9 -1 36 10 -2 11 21 1 11 27 2 12 22 1 12 23 2 13 23 1 13 24 2 14 25 2 14 31 1 33 15 -1 16 24 1 17 28 1 18 29 1 19 25 1 37 19 -1 20 33 1 20 37 1 21 31 1 22 28 2 23 27 1 24 28 1 25 29 1 26 29 2 26 32 1 27 30 1 30 32 1 31 32 2 33 34 1 34 35 1 35 36 1 36 37 1', '37 40 C 19.16 -16.88 C 22.77 -16.19 C 10.65 -11.97 O 16.72 -14.08 O 15.51 -6.39 O 22.77 -11.98 O 14.31 -14.08 O 11.86 -4.28 O 9.44 -5.68 O 9.44 -8.49 C 17.93 -10.58 C 20.37 -11.98 C 19.16 -14.08 C 14.31 -9.88 C 14.31 -5.68 O 20.37 -16.17 O 22.77 -14.79 O 11.86 -12.68 O 11.86 -9.88 O 13.07 -7.79 O 16.72 -9.88 C 21.57 -12.68 C 19.16 -12.68 C 20.37 -14.77 C 13.07 -10.58 C 14.31 -12.68 C 17.93 -11.98 C 21.57 -14.08 C 13.07 -11.98 C 16.72 -12.68 C 15.51 -10.58 C 15.51 -11.98 C 13.07 -6.39 C 11.86 -5.68 C 10.65 -6.39 C 10.65 -7.79 C 11.86 -8.49 1 16 1 2 17 1 3 18 1 4 30 2 5 15 1 6 22 1 7 26 1 34 8 -2 35 9 -1 36 10 -2 11 21 1 11 27 2 12 22 1 12 23 2 13 23 1 13 24 2 14 25 2 14 31 1 33 15 -1 16 24 1 17 28 1 18 29 1 19 25 1 37 19 -1 20 33 1 20 37 1 21 31 1 22 28 2 23 27 1 24 28 1 25 29 1 26 29 2 26 32 1 27 30 1 30 32 1 31 32 2 33 34 1 34 35 1 35 36 1 36 37 1', '37 40 C:60 19.16 -16.88 C:56 22.77 -16.19 C:61 10.65 -11.97 O 16.72 -14.08 O 15.51 -6.39 O 22.77 -11.98 O 14.31 -14.08 O 11.86 -4.28 O 9.44 -5.68 O 9.44 -8.49 C:155 17.93 -10.58 C:105 20.37 -11.98 C:111 19.16 -14.08 C:94 14.31 -9.88 C:64 14.31 -5.68 O 20.37 -16.17 O 22.77 -14.79 O 11.86 -12.68 O 11.86 -9.88 O 13.07 -7.79 O 16.72 -9.88 C:150 21.57 -12.68 C:126 19.16 -12.68 C:152 20.37 -14.77 C:157 13.07 -10.58 C:153 14.31 -12.68 C:122 17.93 -11.98 C:137 21.57 -14.08 C:131 13.07 -11.98 C:178 16.72 -12.68 C:153 15.51 -10.58 C:105 15.51 -11.98 C:77 13.07 -6.39 C:70 11.86 -5.68 C:77 10.65 -6.39 C:73 10.65 -7.79 C:100 11.86 -8.49 1 16 1 2 17 1 3 18 1 4 30 2 5 15 1 6 22 1 7 26 1 34 8 -2 35 9 -1 36 10 -2 11 21 1 11 27 2 12 22 1 12 23 2 13 23 1 13 24 2 14 25 2 14 31 1 33 15 -1 16 24 1 17 28 1 18 29 1 19 25 1 37 19 -1 20 33 1 20 37 1 21 31 1 22 28 2 23 27 1 24 28 1 25 29 1 26 29 2 26 32 1 27 30 1 30 32 1 31 32 2 33 34 1 34 35 1 35 36 1 36 37 1', 'C24H26O13', 522.249, 'D', '4_158', 2924, '', '', '3', 1, NULL, NULL),
(11201, 'Isocavuinin-7-0-glucoside', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][c:102](O[CH3:102001])[c:101]([c:3]3[cH:2]o[c:9]2[c:8](O[CH3:8001])[c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[cH:106][c:105]4O[CH3:105001]', 'COc4cc(OC)c(c3coc2c(OC)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc(O)c2c3=O)cc4OC', '[CH3:61]O[c:149]4[cH:99][c:150](O[CH3:56])[c:111]([c:120]3[cH:156]o[c:152]2[c:129](O[CH3:56])[c:156](O[C@@H:99]1O[C@H:79]([CH2:64]O)[C@@H:70](O)[C@H:76](O)[C@H:73]1O)[cH:100][c:156](O)[c:106]2[c:180]3=O)[cH:117][c:143]4O[CH3:9999]', '38 41 C:104001 22.79 -16.16 C:105001 19.20 -16.87 C:102001 21.60 -9.86 C:8001 15.55 -7.76 O 16.76 -14.07 O 15.55 -6.37 O 14.34 -14.07 O 11.89 -4.27 O 9.46 -5.67 O 9.46 -8.46 C:2 17.97 -10.56 C:6 13.10 -11.96 C:103 21.60 -12.66 C:106 19.20 -14.07 C:206 14.34 -5.67 O 22.79 -14.76 O 20.40 -16.16 O 20.40 -10.56 O 14.34 -8.46 O 11.89 -9.86 O 13.10 -7.76 O 16.76 -9.86 C:5 14.34 -12.66 C:104 21.60 -14.07 C:105 20.40 -14.76 C:102 20.40 -11.96 C:7 13.10 -10.56 C:101 19.20 -12.66 C:3 17.97 -11.96 C:8 14.34 -9.86 C:4 16.76 -12.66 C:9 15.55 -10.56 C:10 15.55 -11.96 C:205 13.10 -6.37 C:204 11.89 -5.67 C:203 10.68 -6.37 C:202 10.68 -7.76 C:201 11.89 -8.46 1 16 1 2 17 1 3 18 1 4 19 1 5 31 2 6 15 1 7 23 1 35 8 -2 36 9 -1 37 10 -2 11 22 1 11 29 2 12 23 2 12 27 1 13 24 2 13 26 1 14 25 2 14 28 1 34 15 -1 16 24 1 17 25 1 18 26 1 19 30 1 20 27 1 38 20 -1 21 34 1 21 38 1 22 32 1 23 33 1 24 25 1 26 28 2 27 30 2 28 29 1 29 31 1 30 32 1 31 33 1 32 33 2 34 35 1 35 36 1 36 37 1 37 38 1', '38 41 C 22.79 -16.16 C 19.20 -16.87 C 21.60 -9.86 C 15.55 -7.76 O 16.76 -14.07 O 15.55 -6.37 O 14.34 -14.07 O 11.89 -4.27 O 9.46 -5.67 O 9.46 -8.46 C 17.97 -10.56 C 13.10 -11.96 C 21.60 -12.66 C 19.20 -14.07 C 14.34 -5.67 O 22.79 -14.76 O 20.40 -16.16 O 20.40 -10.56 O 14.34 -8.46 O 11.89 -9.86 O 13.10 -7.76 O 16.76 -9.86 C 14.34 -12.66 C 21.60 -14.07 C 20.40 -14.76 C 20.40 -11.96 C 13.10 -10.56 C 19.20 -12.66 C 17.97 -11.96 C 14.34 -9.86 C 16.76 -12.66 C 15.55 -10.56 C 15.55 -11.96 C 13.10 -6.37 C 11.89 -5.67 C 10.68 -6.37 C 10.68 -7.76 C 11.89 -8.46 1 16 1 2 17 1 3 18 1 4 19 1 5 31 2 6 15 1 7 23 1 35 8 -2 36 9 -1 37 10 -2 11 22 1 11 29 2 12 23 2 12 27 1 13 24 2 13 26 1 14 25 2 14 28 1 34 15 -1 16 24 1 17 25 1 18 26 1 19 30 1 20 27 1 38 20 -1 21 34 1 21 38 1 22 32 1 23 33 1 24 25 1 26 28 2 27 30 2 28 29 1 29 31 1 30 32 1 31 33 1 32 33 2 34 35 1 35 36 1 36 37 1 37 38 1', '38 41 C:61 22.79 -16.16 C 19.20 -16.87 C:56 21.60 -9.86 C:56 15.55 -7.76 O 16.76 -14.07 O 15.55 -6.37 O 14.34 -14.07 O 11.89 -4.27 O 9.46 -5.67 O 9.46 -8.46 C:156 17.97 -10.56 C:100 13.10 -11.96 C:99 21.60 -12.66 C:117 19.20 -14.07 C:64 14.34 -5.67 O 22.79 -14.76 O 20.40 -16.16 O 20.40 -10.56 O 14.34 -8.46 O 11.89 -9.86 O 13.10 -7.76 O 16.76 -9.86 C:156 14.34 -12.66 C:149 21.60 -14.07 C:143 20.40 -14.76 C:150 20.40 -11.96 C:156 13.10 -10.56 C:111 19.20 -12.66 C:120 17.97 -11.96 C:129 14.34 -9.86 C:180 16.76 -12.66 C:152 15.55 -10.56 C:106 15.55 -11.96 C:79 13.10 -6.37 C:70 11.89 -5.67 C:76 10.68 -6.37 C:73 10.68 -7.76 C:99 11.89 -8.46 1 16 1 2 17 1 3 18 1 4 19 1 5 31 2 6 15 1 7 23 1 35 8 -2 36 9 -1 37 10 -2 11 22 1 11 29 2 12 23 2 12 27 1 13 24 2 13 26 1 14 25 2 14 28 1 34 15 -1 16 24 1 17 25 1 18 26 1 19 30 1 20 27 1 38 20 -1 21 34 1 21 38 1 22 32 1 23 33 1 24 25 1 26 28 2 27 30 2 28 29 1 29 31 1 30 32 1 31 33 1 32 33 2 34 35 1 35 36 1 36 37 1 37 38 1', 'C25H28O13', 536.26, 'D', '4_157', 2925, '', '', '3', 1, NULL, NULL),
(11202, 'Orobol-7-0-glucoside', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]3[c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[cH:2]o[c:9]4[cH:8][c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[cH:6][c:5](O)[c:10]34', 'O=c3c(c1ccc(O)c(O)c1)coc4cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c34', 'O=[c:180]3[c:123]([c:121]1[cH:120][cH:115][c:146](O)[c:145](O)[cH:117]1)[cH:154]o[c:157]4[cH:95][c:162](O[C@@H:100]2O[C@H:76]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:73]2O)[cH:100][c:163](O)[c:106]34', '32 35 O 16.73 -15.15 O 15.51 -7.46 O 22.78 -15.84 O 22.78 -13.05 O 14.31 -15.15 O 11.86 -5.35 O 9.44 -6.75 O 9.44 -9.56 C:105 20.38 -15.84 C:106 19.17 -15.15 C:2 17.94 -11.65 C:6 13.07 -13.05 C:102 20.38 -13.05 C:8 14.31 -10.95 C:206 14.31 -6.75 O 11.86 -10.95 O 13.07 -8.86 O 16.73 -10.95 C:104 21.58 -15.15 C:103 21.58 -13.75 C:7 13.07 -11.65 C:5 14.31 -13.75 C:101 19.17 -13.75 C:3 17.94 -13.05 C:4 16.73 -13.75 C:9 15.51 -11.65 C:10 15.51 -13.05 C:205 13.07 -7.46 C:204 11.86 -6.75 C:203 10.65 -7.46 C:202 10.65 -8.86 C:201 11.86 -9.56 1 25 2 2 15 1 3 19 1 4 20 1 5 22 1 29 6 -2 30 7 -1 31 8 -2 9 10 2 9 19 1 10 23 1 11 18 1 11 24 2 12 21 1 12 22 2 13 20 1 13 23 2 14 21 2 14 26 1 28 15 -1 16 21 1 32 16 -1 17 28 1 17 32 1 18 26 1 19 20 2 22 27 1 23 24 1 24 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 O 16.73 -15.15 O 15.51 -7.46 O 22.78 -15.84 O 22.78 -13.05 O 14.31 -15.15 O 11.86 -5.35 O 9.44 -6.75 O 9.44 -9.56 C 20.38 -15.84 C 19.17 -15.15 C 17.94 -11.65 C 13.07 -13.05 C 20.38 -13.05 C 14.31 -10.95 C 14.31 -6.75 O 11.86 -10.95 O 13.07 -8.86 O 16.73 -10.95 C 21.58 -15.15 C 21.58 -13.75 C 13.07 -11.65 C 14.31 -13.75 C 19.17 -13.75 C 17.94 -13.05 C 16.73 -13.75 C 15.51 -11.65 C 15.51 -13.05 C 13.07 -7.46 C 11.86 -6.75 C 10.65 -7.46 C 10.65 -8.86 C 11.86 -9.56 1 25 2 2 15 1 3 19 1 4 20 1 5 22 1 29 6 -2 30 7 -1 31 8 -2 9 10 2 9 19 1 10 23 1 11 18 1 11 24 2 12 21 1 12 22 2 13 20 1 13 23 2 14 21 2 14 26 1 28 15 -1 16 21 1 32 16 -1 17 28 1 17 32 1 18 26 1 19 20 2 22 27 1 23 24 1 24 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 O 16.73 -15.15 O 15.51 -7.46 O 22.78 -15.84 O 22.78 -13.05 O 14.31 -15.15 O 11.86 -5.35 O 9.44 -6.75 O 9.44 -9.56 C:115 20.38 -15.84 C:120 19.17 -15.15 C:154 17.94 -11.65 C:100 13.07 -13.05 C:117 20.38 -13.05 C:95 14.31 -10.95 C:61 14.31 -6.75 O 11.86 -10.95 O 13.07 -8.86 O 16.73 -10.95 C:146 21.58 -15.15 C:145 21.58 -13.75 C:162 13.07 -11.65 C:163 14.31 -13.75 C:121 19.17 -13.75 C:123 17.94 -13.05 C:180 16.73 -13.75 C:157 15.51 -11.65 C:106 15.51 -13.05 C:76 13.07 -7.46 C:70 11.86 -6.75 C:77 10.65 -7.46 C:73 10.65 -8.86 C:100 11.86 -9.56 1 25 2 2 15 1 3 19 1 4 20 1 5 22 1 29 6 -2 30 7 -1 31 8 -2 9 10 2 9 19 1 10 23 1 11 18 1 11 24 2 12 21 1 12 22 2 13 20 1 13 23 2 14 21 2 14 26 1 28 15 -1 16 21 1 32 16 -1 17 28 1 17 32 1 18 26 1 19 20 2 22 27 1 23 24 1 24 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', 'C21H20O11', 448.218, 'D', '4_159', 2926, '', '', '3', 1, NULL, NULL),
(11203, 'Pratensein-7-0-glucoside', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[cH:102][c:103]4O', 'COc4ccc(c3coc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc(O)c2c3=O)cc4O', '[CH3:61]O[c:148]4[cH:112][cH:120][c:122]([c:123]3[cH:155]o[c:157]2[cH:95][c:162](O[C@@H:56]1O[C@H:70]([CH2:76]O)[C@@H:77](O)[C@H:73](O)[C@H:100]1O)[cH:100][c:163](O)[c:106]2[c:180]3=O)[cH:116][c:146]4O', '33 36 C:104001 22.78 -16.51 O 16.73 -14.42 O 15.51 -6.73 O 22.78 -12.32 O 14.31 -14.42 O 11.86 -4.62 O 9.44 -6.02 O 9.44 -8.83 C:106 19.17 -14.42 C:105 20.38 -15.11 C:2 17.94 -10.92 C:6 13.07 -12.32 C:102 20.38 -12.32 C:8 14.31 -10.22 C:206 14.31 -6.02 O 22.78 -15.11 O 11.86 -10.22 O 13.07 -8.13 O 16.73 -10.22 C:7 13.07 -10.92 C:103 21.58 -13.02 C:101 19.17 -13.02 C:5 14.31 -13.02 C:104 21.58 -14.42 C:3 17.94 -12.32 C:4 16.73 -13.02 C:9 15.51 -10.92 C:10 15.51 -12.32 C:205 13.07 -6.73 C:204 11.86 -6.02 C:203 10.65 -6.73 C:202 10.65 -8.13 C:201 11.86 -8.83 1 16 1 2 26 2 3 15 1 4 21 1 5 23 1 30 6 -2 31 7 -1 32 8 -2 9 10 2 9 22 1 10 24 1 11 19 1 11 25 2 12 20 1 12 23 2 13 21 1 13 22 2 14 20 2 14 27 1 29 15 -1 16 24 1 17 20 1 33 17 -1 18 29 1 18 33 1 19 27 1 21 24 2 22 25 1 23 28 1 25 26 1 26 28 1 27 28 2 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 C 22.78 -16.51 O 16.73 -14.42 O 15.51 -6.73 O 22.78 -12.32 O 14.31 -14.42 O 11.86 -4.62 O 9.44 -6.02 O 9.44 -8.83 C 19.17 -14.42 C 20.38 -15.11 C 17.94 -10.92 C 13.07 -12.32 C 20.38 -12.32 C 14.31 -10.22 C 14.31 -6.02 O 22.78 -15.11 O 11.86 -10.22 O 13.07 -8.13 O 16.73 -10.22 C 13.07 -10.92 C 21.58 -13.02 C 19.17 -13.02 C 14.31 -13.02 C 21.58 -14.42 C 17.94 -12.32 C 16.73 -13.02 C 15.51 -10.92 C 15.51 -12.32 C 13.07 -6.73 C 11.86 -6.02 C 10.65 -6.73 C 10.65 -8.13 C 11.86 -8.83 1 16 1 2 26 2 3 15 1 4 21 1 5 23 1 30 6 -2 31 7 -1 32 8 -2 9 10 2 9 22 1 10 24 1 11 19 1 11 25 2 12 20 1 12 23 2 13 21 1 13 22 2 14 20 2 14 27 1 29 15 -1 16 24 1 17 20 1 33 17 -1 18 29 1 18 33 1 19 27 1 21 24 2 22 25 1 23 28 1 25 26 1 26 28 1 27 28 2 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 C:61 22.78 -16.51 O 16.73 -14.42 O 15.51 -6.73 O 22.78 -12.32 O 14.31 -14.42 O 11.86 -4.62 O 9.44 -6.02 O 9.44 -8.83 C:120 19.17 -14.42 C:112 20.38 -15.11 C:155 17.94 -10.92 C:100 13.07 -12.32 C:116 20.38 -12.32 C:95 14.31 -10.22 C:76 14.31 -6.02 O 22.78 -15.11 O 11.86 -10.22 O 13.07 -8.13 O 16.73 -10.22 C:162 13.07 -10.92 C:146 21.58 -13.02 C:122 19.17 -13.02 C:163 14.31 -13.02 C:148 21.58 -14.42 C:123 17.94 -12.32 C:180 16.73 -13.02 C:157 15.51 -10.92 C:106 15.51 -12.32 C:70 13.07 -6.73 C:77 11.86 -6.02 C:73 10.65 -6.73 C:100 10.65 -8.13 C:56 11.86 -8.83 1 16 1 2 26 2 3 15 1 4 21 1 5 23 1 30 6 -2 31 7 -1 32 8 -2 9 10 2 9 22 1 10 24 1 11 19 1 11 25 2 12 20 1 12 23 2 13 21 1 13 22 2 14 20 2 14 27 1 29 15 -1 16 24 1 17 20 1 33 17 -1 18 29 1 18 33 1 19 27 1 21 24 2 22 25 1 23 28 1 25 26 1 26 28 1 27 28 2 29 30 1 30 31 1 31 32 1 32 33 1', 'C22H22O11', 462.229, 'D', '4_160', 2926, '', '', '3', 1, NULL, NULL),
(11204, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[c:8](O[CH3:8001])[c:7](O[CH3:7001])[cH:6][c:5](O[CH3:5001])[c:10]1[c:4]2=O)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(c2coc1c(OC)c(OC)cc(OC)c1c2=O)cc3OC', '[CH3:9999]O[c:148]3[cH:108][cH:123][c:126]([c:126]2[cH:150]o[c:152]1[c:130](O[CH3:62])[c:157](O[CH3:57])[cH:93][c:156](O[CH3:56])[c:110]1[c:175]2=O)[cH:110][c:148]3O[CH3:9999]', '27 29 C:104001 20.96 -14.81 C:103001 22.17 -11.31 C:7001 10.05 -7.11 C:5001 11.26 -13.41 C:8001 13.68 -6.41 O 14.89 -12.71 C:106 17.32 -12.71 C:105 18.53 -13.41 C:2 16.11 -9.21 C:102 18.53 -10.61 C:6 11.26 -10.61 O 20.96 -13.41 O 20.96 -10.61 O 10.05 -8.51 O 12.47 -12.71 O 12.47 -7.11 O 14.89 -8.51 C:101 17.32 -11.31 C:104 19.75 -12.71 C:103 19.75 -11.31 C:7 11.26 -9.21 C:5 12.47 -11.31 C:3 16.11 -10.61 C:8 12.47 -8.51 C:4 14.89 -11.31 C:9 13.68 -9.21 C:10 13.68 -10.61 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 8 1 7 18 2 8 19 2 9 17 1 9 23 2 10 18 1 10 20 2 11 21 2 11 22 1 12 19 1 13 20 1 14 21 1 15 22 1 16 24 1 17 26 1 18 23 1 19 20 1 21 24 1 22 27 2 23 25 1 24 26 2 25 27 1 26 27 1', '27 29 C 20.96 -14.81 C 22.17 -11.31 C 10.05 -7.11 C 11.26 -13.41 C 13.68 -6.41 O 14.89 -12.71 C 17.32 -12.71 C 18.53 -13.41 C 16.11 -9.21 C 18.53 -10.61 C 11.26 -10.61 O 20.96 -13.41 O 20.96 -10.61 O 10.05 -8.51 O 12.47 -12.71 O 12.47 -7.11 O 14.89 -8.51 C 17.32 -11.31 C 19.75 -12.71 C 19.75 -11.31 C 11.26 -9.21 C 12.47 -11.31 C 16.11 -10.61 C 12.47 -8.51 C 14.89 -11.31 C 13.68 -9.21 C 13.68 -10.61 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 8 1 7 18 2 8 19 2 9 17 1 9 23 2 10 18 1 10 20 2 11 21 2 11 22 1 12 19 1 13 20 1 14 21 1 15 22 1 16 24 1 17 26 1 18 23 1 19 20 1 21 24 1 22 27 2 23 25 1 24 26 2 25 27 1 26 27 1', '27 29 C 20.96 -14.81 C 22.17 -11.31 C:57 10.05 -7.11 C:56 11.26 -13.41 C:62 13.68 -6.41 O 14.89 -12.71 C:123 17.32 -12.71 C:108 18.53 -13.41 C:150 16.11 -9.21 C:110 18.53 -10.61 C:93 11.26 -10.61 O 20.96 -13.41 O 20.96 -10.61 O 10.05 -8.51 O 12.47 -12.71 O 12.47 -7.11 O 14.89 -8.51 C:126 17.32 -11.31 C:148 19.75 -12.71 C:148 19.75 -11.31 C:157 11.26 -9.21 C:156 12.47 -11.31 C:126 16.11 -10.61 C:130 12.47 -8.51 C:175 14.89 -11.31 C:152 13.68 -9.21 C:110 13.68 -10.61 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 8 1 7 18 2 8 19 2 9 17 1 9 23 2 10 18 1 10 20 2 11 21 2 11 22 1 12 19 1 13 20 1 14 21 1 15 22 1 16 24 1 17 26 1 18 23 1 19 20 1 21 24 1 22 27 2 23 25 1 24 26 2 25 27 1 26 27 1', 'C20H20O7', 372.21, 'C', '4_141', 2921, '', '', '3', 1, NULL, NULL),
(11205, 'Kwakhurin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:105001]O[c:105]3[c:104](O)[cH:103][c:102](O)[c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[c:4]2=O)[c:106]3[CH2:106001][CH:106002]=[C:106003]([CH3:106004])[CH3:106005]', 'COc3c(O)cc(O)c(c2coc1cc(O)ccc1c2=O)c3CC=C(C)C', '[CH3:61]O[c:9999]3[c:9999](O)[cH:9999][c:9999](O)[c:9999]([c:121]2[cH:156]o[c:159]1[cH:102][c:163](O)[cH:115][cH:128][c:119]1[c:177]2=O)[c:9999]3[CH2:9999][CH:9999]=[C:9999]([CH3:9999])[CH3:9999]', '27 29 C:105001 20.36 -13.40 C:106004 15.54 -14.79 C:106005 14.32 -12.70 O 15.54 -10.59 O 10.66 -6.39 O 21.59 -11.29 O 19.15 -7.09 C:106002 16.75 -12.69 C:6 11.87 -8.49 C:5 13.09 -9.19 C:2 16.75 -7.09 C:103 20.36 -9.19 C:8 13.09 -6.39 C:106001 16.75 -11.29 O 19.15 -12.69 O 15.54 -6.39 C:106003 15.54 -13.39 C:7 11.87 -7.09 C:104 20.36 -10.59 C:102 19.15 -8.49 C:3 16.75 -8.49 C:106 17.95 -10.59 C:105 19.15 -11.29 C:101 17.95 -9.19 C:4 15.54 -9.19 C:9 14.32 -7.09 C:10 14.32 -8.49 1 15 1 2 17 1 3 17 1 4 25 2 5 18 1 6 19 1 7 20 1 8 14 1 8 17 2 9 10 1 9 18 2 10 27 2 11 16 1 11 21 2 12 19 1 12 20 2 13 18 1 13 26 2 14 22 1 15 23 1 16 26 1 19 23 2 20 24 1 21 24 1 21 25 1 22 23 1 22 24 2 25 27 1 26 27 1', '27 29 C 20.36 -13.40 C 15.54 -14.79 C 14.32 -12.70 O 15.54 -10.59 O 10.66 -6.39 O 21.59 -11.29 O 19.15 -7.09 C 16.75 -12.69 C 11.87 -8.49 C 13.09 -9.19 C 16.75 -7.09 C 20.36 -9.19 C 13.09 -6.39 C 16.75 -11.29 O 19.15 -12.69 O 15.54 -6.39 C 15.54 -13.39 C 11.87 -7.09 C 20.36 -10.59 C 19.15 -8.49 C 16.75 -8.49 C 17.95 -10.59 C 19.15 -11.29 C 17.95 -9.19 C 15.54 -9.19 C 14.32 -7.09 C 14.32 -8.49 1 15 1 2 17 1 3 17 1 4 25 2 5 18 1 6 19 1 7 20 1 8 14 1 8 17 2 9 10 1 9 18 2 10 27 2 11 16 1 11 21 2 12 19 1 12 20 2 13 18 1 13 26 2 14 22 1 15 23 1 16 26 1 19 23 2 20 24 1 21 24 1 21 25 1 22 23 1 22 24 2 25 27 1 26 27 1', '27 29 C:61 20.36 -13.40 C 15.54 -14.79 C 14.32 -12.70 O 15.54 -10.59 O 10.66 -6.39 O 21.59 -11.29 O 19.15 -7.09 C 16.75 -12.69 C:115 11.87 -8.49 C:128 13.09 -9.19 C:156 16.75 -7.09 C 20.36 -9.19 C:102 13.09 -6.39 C 16.75 -11.29 O 19.15 -12.69 O 15.54 -6.39 C 15.54 -13.39 C:163 11.87 -7.09 C 20.36 -10.59 C 19.15 -8.49 C:121 16.75 -8.49 C 17.95 -10.59 C 19.15 -11.29 C 17.95 -9.19 C:177 15.54 -9.19 C:159 14.32 -7.09 C:119 14.32 -8.49 1 15 1 2 17 1 3 17 1 4 25 2 5 18 1 6 19 1 7 20 1 8 14 1 8 17 2 9 10 1 9 18 2 10 27 2 11 16 1 11 21 2 12 19 1 12 20 2 13 18 1 13 26 2 14 22 1 15 23 1 16 26 1 19 23 2 20 24 1 21 24 1 21 25 1 22 23 1 22 24 2 25 27 1 26 27 1', 'C21H20O6', 368.221, 'A', '4_141a', 2927, '', '', '3', 1, NULL, NULL),
(11206, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103001]O[c:103]3[cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][c:105](O[CH3:105001])[c:104]3O[CH3:104001]', 'COc3cc(c2coc1cc(O)cc(O)c1c2=O)cc(OC)c3OC', '[CH3:9999]O[c:153]3[cH:107][c:126]([c:123]2[cH:154]o[c:158]1[cH:94][c:165](O)[cH:99][c:162](O)[c:105]1[c:180]2=O)[cH:107][c:153](O[CH3:9999])[c:138]3O[CH3:9999]', '25 27 C:103001 22.17 -9.87 C:105001 19.72 -14.07 C:104001 20.95 -13.36 O 14.87 -11.26 O 10.05 -7.06 O 12.47 -11.26 C:2 16.10 -7.76 C:6 11.26 -9.16 C:102 18.51 -9.16 C:106 17.31 -11.26 C:8 12.47 -7.06 O 20.95 -9.16 O 18.51 -13.36 O 20.95 -11.96 O 14.87 -7.06 C:7 11.26 -7.76 C:5 12.47 -9.86 C:101 17.31 -9.86 C:103 19.72 -9.86 C:105 18.51 -11.96 C:3 16.10 -9.16 C:104 19.72 -11.26 C:4 14.87 -9.86 C:9 13.67 -7.76 C:10 13.67 -9.16 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 15 1 7 21 2 8 16 2 8 17 1 9 18 1 9 19 2 10 18 2 10 20 1 11 16 1 11 24 2 12 19 1 13 20 1 14 22 1 15 24 1 17 25 2 18 21 1 19 22 1 20 22 2 21 23 1 23 25 1 24 25 1', '25 27 C 22.17 -9.87 C 19.72 -14.07 C 20.95 -13.36 O 14.87 -11.26 O 10.05 -7.06 O 12.47 -11.26 C 16.10 -7.76 C 11.26 -9.16 C 18.51 -9.16 C 17.31 -11.26 C 12.47 -7.06 O 20.95 -9.16 O 18.51 -13.36 O 20.95 -11.96 O 14.87 -7.06 C 11.26 -7.76 C 12.47 -9.86 C 17.31 -9.86 C 19.72 -9.86 C 18.51 -11.96 C 16.10 -9.16 C 19.72 -11.26 C 14.87 -9.86 C 13.67 -7.76 C 13.67 -9.16 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 15 1 7 21 2 8 16 2 8 17 1 9 18 1 9 19 2 10 18 2 10 20 1 11 16 1 11 24 2 12 19 1 13 20 1 14 22 1 15 24 1 17 25 2 18 21 1 19 22 1 20 22 2 21 23 1 23 25 1 24 25 1', '25 27 C 22.17 -9.87 C 19.72 -14.07 C 20.95 -13.36 O 14.87 -11.26 O 10.05 -7.06 O 12.47 -11.26 C:154 16.10 -7.76 C:99 11.26 -9.16 C:107 18.51 -9.16 C:107 17.31 -11.26 C:94 12.47 -7.06 O 20.95 -9.16 O 18.51 -13.36 O 20.95 -11.96 O 14.87 -7.06 C:165 11.26 -7.76 C:162 12.47 -9.86 C:126 17.31 -9.86 C:153 19.72 -9.86 C:153 18.51 -11.96 C:123 16.10 -9.16 C:138 19.72 -11.26 C:180 14.87 -9.86 C:158 13.67 -7.76 C:105 13.67 -9.16 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 15 1 7 21 2 8 16 2 8 17 1 9 18 1 9 19 2 10 18 2 10 20 1 11 16 1 11 24 2 12 19 1 13 20 1 14 22 1 15 24 1 17 25 2 18 21 1 19 22 1 20 22 2 21 23 1 23 25 1 24 25 1', 'C18H16O7', 344.188, 'D', '4_140', 2899, '', '', '3', 1, NULL, NULL),
(11207, 'Licoisoflavone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103005][C:103003]([CH3:103004])=[CH:103002][CH2:103001][c:103]3[c:104](O)[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[c:102]3O', 'CC(C)=CCc3c(O)ccc(c2coc1cc(O)cc(O)c1c2=O)c3O', '[CH3:26][C:130]([CH3:18])=[CH:124][CH2:22][c:116]3[c:157](O)[cH:108][cH:129][c:110]([c:121]2[cH:156]o[c:158]1[cH:94][c:164](O)[cH:99][c:162](O)[c:105]1[c:181]2=O)[c:154]3O', '26 28 C:103005 21.57 -7.43 C:103004 22.77 -9.54 O 14.28 -13.04 O 9.46 -8.83 O 20.35 -13.73 O 11.88 -13.04 O 17.92 -9.53 C:103002 20.35 -9.53 C:105 17.92 -13.73 C:106 16.71 -13.04 C:2 15.50 -9.53 C:6 10.67 -10.94 C:8 11.88 -8.83 C:103001 20.35 -10.94 O 14.28 -8.83 C:103003 21.57 -8.83 C:7 10.67 -9.53 C:104 19.14 -13.04 C:5 11.88 -11.64 C:102 17.92 -10.94 C:101 16.71 -11.64 C:103 19.14 -11.64 C:3 15.50 -10.94 C:4 14.28 -11.64 C:9 13.09 -9.53 C:10 13.09 -10.94 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 18 2 10 21 2 11 15 1 11 23 2 12 17 2 12 19 1 13 17 1 13 25 2 14 22 1 15 25 1 18 22 1 19 26 2 20 21 1 20 22 2 21 23 1 23 24 1 24 26 1 25 26 1', '26 28 C 21.57 -7.43 C 22.77 -9.54 O 14.28 -13.04 O 9.46 -8.83 O 20.35 -13.73 O 11.88 -13.04 O 17.92 -9.53 C 20.35 -9.53 C 17.92 -13.73 C 16.71 -13.04 C 15.50 -9.53 C 10.67 -10.94 C 11.88 -8.83 C 20.35 -10.94 O 14.28 -8.83 C 21.57 -8.83 C 10.67 -9.53 C 19.14 -13.04 C 11.88 -11.64 C 17.92 -10.94 C 16.71 -11.64 C 19.14 -11.64 C 15.50 -10.94 C 14.28 -11.64 C 13.09 -9.53 C 13.09 -10.94 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 18 2 10 21 2 11 15 1 11 23 2 12 17 2 12 19 1 13 17 1 13 25 2 14 22 1 15 25 1 18 22 1 19 26 2 20 21 1 20 22 2 21 23 1 23 24 1 24 26 1 25 26 1', '26 28 C:26 21.57 -7.43 C:18 22.77 -9.54 O 14.28 -13.04 O 9.46 -8.83 O 20.35 -13.73 O 11.88 -13.04 O 17.92 -9.53 C:124 20.35 -9.53 C:108 17.92 -13.73 C:129 16.71 -13.04 C:156 15.50 -9.53 C:99 10.67 -10.94 C:94 11.88 -8.83 C:22 20.35 -10.94 O 14.28 -8.83 C:130 21.57 -8.83 C:164 10.67 -9.53 C:157 19.14 -13.04 C:162 11.88 -11.64 C:154 17.92 -10.94 C:110 16.71 -11.64 C:116 19.14 -11.64 C:121 15.50 -10.94 C:181 14.28 -11.64 C:158 13.09 -9.53 C:105 13.09 -10.94 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 18 2 10 21 2 11 15 1 11 23 2 12 17 2 12 19 1 13 17 1 13 25 2 14 22 1 15 25 1 18 22 1 19 26 2 20 21 1 20 22 2 21 23 1 23 24 1 24 26 1 25 26 1', 'C20H18O6', 354.21, 'D', '4_138', 2899, '', '', '3', 1, NULL, NULL),
(11208, 'Luteone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6005][C:6003]([CH3:6004])=[CH:6002][CH2:6001][c:6]3[c:7](O)[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[c:4](=O)[c:10]2[c:5]3O', 'CC(C)=CCc3c(O)cc2occ(c1ccc(O)cc1O)c(=O)c2c3O', '[CH3:18][C:131]([CH3:26])=[CH:122][CH2:21][c:111]3[c:162](O)[cH:93][c:156]2o[cH:155][c:121]([c:109]1[cH:132][cH:107][c:159](O)[cH:103][c:157]1O)[c:181](=O)[c:105]2[c:159]3O', '26 28 C:6005 9.48 -11.65 C:6004 10.68 -13.75 O 16.71 -11.65 O 22.78 -12.35 O 20.35 -8.14 O 11.89 -7.44 O 14.31 -11.65 C:6002 11.89 -11.65 C:105 20.35 -12.35 C:106 19.15 -11.65 C:2 17.94 -8.14 C:103 21.57 -10.25 C:8 14.31 -7.44 C:6001 11.89 -10.25 O 16.71 -7.44 C:6003 10.68 -12.35 C:104 21.57 -11.65 C:102 20.35 -9.55 C:7 13.10 -8.14 C:5 14.31 -10.25 C:101 19.15 -10.25 C:6 13.10 -9.55 C:3 17.94 -9.55 C:4 16.71 -10.25 C:9 15.51 -8.14 C:10 15.51 -9.55 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 17 2 10 21 2 11 15 1 11 23 2 12 17 1 12 18 2 13 19 1 13 25 2 14 22 1 15 25 1 18 21 1 19 22 2 20 22 1 20 26 2 21 23 1 23 24 1 24 26 1 25 26 1', '26 28 C 9.48 -11.65 C 10.68 -13.75 O 16.71 -11.65 O 22.78 -12.35 O 20.35 -8.14 O 11.89 -7.44 O 14.31 -11.65 C 11.89 -11.65 C 20.35 -12.35 C 19.15 -11.65 C 17.94 -8.14 C 21.57 -10.25 C 14.31 -7.44 C 11.89 -10.25 O 16.71 -7.44 C 10.68 -12.35 C 21.57 -11.65 C 20.35 -9.55 C 13.10 -8.14 C 14.31 -10.25 C 19.15 -10.25 C 13.10 -9.55 C 17.94 -9.55 C 16.71 -10.25 C 15.51 -8.14 C 15.51 -9.55 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 17 2 10 21 2 11 15 1 11 23 2 12 17 1 12 18 2 13 19 1 13 25 2 14 22 1 15 25 1 18 21 1 19 22 2 20 22 1 20 26 2 21 23 1 23 24 1 24 26 1 25 26 1', '26 28 C:18 9.48 -11.65 C:26 10.68 -13.75 O 16.71 -11.65 O 22.78 -12.35 O 20.35 -8.14 O 11.89 -7.44 O 14.31 -11.65 C:122 11.89 -11.65 C:107 20.35 -12.35 C:132 19.15 -11.65 C:155 17.94 -8.14 C:103 21.57 -10.25 C:93 14.31 -7.44 C:21 11.89 -10.25 O 16.71 -7.44 C:131 10.68 -12.35 C:159 21.57 -11.65 C:157 20.35 -9.55 C:162 13.10 -8.14 C:159 14.31 -10.25 C:109 19.15 -10.25 C:111 13.10 -9.55 C:121 17.94 -9.55 C:181 16.71 -10.25 C:156 15.51 -8.14 C:105 15.51 -9.55 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 17 2 10 21 2 11 15 1 11 23 2 12 17 1 12 18 2 13 19 1 13 25 2 14 22 1 15 25 1 18 21 1 19 22 2 20 22 1 20 26 2 21 23 1 23 24 1 24 26 1 25 26 1', 'C20H18O6', 354.21, 'D', '4_137', 2899, '', '', '3', 1, NULL, NULL),
(11209, 'Irigenin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:105001]O[c:105]3[cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:102][c:103](O)[c:104]3O[CH3:104001]', 'COc3cc(c2coc1cc(O)c(OC)c(O)c1c2=O)cc(O)c3OC', '[CH3:9999]O[c:153]3[cH:111][c:126]([c:122]2[cH:155]o[c:153]1[cH:94][c:158](O)[c:132](O[CH3:56])[c:153](O)[c:105]1[c:180]2=O)[cH:105][c:150](O)[c:137]3O[CH3:61]', '26 28 C:105001 18.52 -14.11 C:104001 22.16 -13.41 C:6001 10.05 -9.21 O 16.10 -11.31 O 22.16 -9.21 O 11.27 -7.10 O 13.69 -11.31 C:2 17.32 -7.81 C:102 19.73 -9.21 C:106 18.52 -11.31 C:8 13.69 -7.10 O 19.73 -13.41 O 22.16 -12.01 O 11.27 -9.91 O 16.10 -7.10 C:103 20.95 -9.91 C:7 12.48 -7.81 C:101 18.52 -9.91 C:105 19.73 -12.01 C:5 13.69 -9.91 C:3 17.32 -9.21 C:104 20.95 -11.31 C:6 12.48 -9.21 C:4 16.10 -9.91 C:9 14.90 -7.81 C:10 14.90 -9.21 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 17 1 7 20 1 8 15 1 8 21 2 9 16 2 9 18 1 10 18 2 10 19 1 11 17 1 11 25 2 12 19 1 13 22 1 14 23 1 15 25 1 16 22 1 17 23 2 18 21 1 19 22 2 20 23 1 20 26 2 21 24 1 24 26 1 25 26 1', '26 28 C 18.52 -14.11 C 22.16 -13.41 C 10.05 -9.21 O 16.10 -11.31 O 22.16 -9.21 O 11.27 -7.10 O 13.69 -11.31 C 17.32 -7.81 C 19.73 -9.21 C 18.52 -11.31 C 13.69 -7.10 O 19.73 -13.41 O 22.16 -12.01 O 11.27 -9.91 O 16.10 -7.10 C 20.95 -9.91 C 12.48 -7.81 C 18.52 -9.91 C 19.73 -12.01 C 13.69 -9.91 C 17.32 -9.21 C 20.95 -11.31 C 12.48 -9.21 C 16.10 -9.91 C 14.90 -7.81 C 14.90 -9.21 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 17 1 7 20 1 8 15 1 8 21 2 9 16 2 9 18 1 10 18 2 10 19 1 11 17 1 11 25 2 12 19 1 13 22 1 14 23 1 15 25 1 16 22 1 17 23 2 18 21 1 19 22 2 20 23 1 20 26 2 21 24 1 24 26 1 25 26 1', '26 28 C 18.52 -14.11 C:61 22.16 -13.41 C:56 10.05 -9.21 O 16.10 -11.31 O 22.16 -9.21 O 11.27 -7.10 O 13.69 -11.31 C:155 17.32 -7.81 C:105 19.73 -9.21 C:111 18.52 -11.31 C:94 13.69 -7.10 O 19.73 -13.41 O 22.16 -12.01 O 11.27 -9.91 O 16.10 -7.10 C:150 20.95 -9.91 C:158 12.48 -7.81 C:126 18.52 -9.91 C:153 19.73 -12.01 C:153 13.69 -9.91 C:122 17.32 -9.21 C:137 20.95 -11.31 C:132 12.48 -9.21 C:180 16.10 -9.91 C:153 14.90 -7.81 C:105 14.90 -9.21 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 17 1 7 20 1 8 15 1 8 21 2 9 16 2 9 18 1 10 18 2 10 19 1 11 17 1 11 25 2 12 19 1 13 22 1 14 23 1 15 25 1 16 22 1 17 23 2 18 21 1 19 22 2 20 23 1 20 26 2 21 24 1 24 26 1 25 26 1', 'C18H16O8', 360.188, 'D', '4_146', 2924, '', '', '3', 1, NULL, NULL),
(11210, 'Caviunin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][c:102](O[CH3:102001])[c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:106][c:105]3O[CH3:105001]', 'COc3cc(OC)c(c2coc1cc(O)c(OC)c(O)c1c2=O)cc3OC', '[CH3:56]O[c:150]3[cH:98][c:152](O[CH3:60])[c:110]([c:119]2[cH:155]o[c:153]1[cH:94][c:156](O)[c:131](O[CH3:56])[c:153](O)[c:106]1[c:181]2=O)[cH:115][c:142]3O[CH3:56]', '27 29 C:104001 22.17 -13.41 C:105001 18.53 -14.11 C:102001 20.96 -7.10 C:6001 10.04 -9.20 O 16.11 -11.30 O 11.26 -7.10 O 13.69 -11.30 C:2 17.32 -7.81 C:103 20.96 -9.90 C:106 18.53 -11.30 C:8 13.69 -7.10 O 22.17 -12.00 O 19.74 -13.41 O 19.74 -7.81 O 11.26 -9.90 O 16.11 -7.10 C:7 12.47 -7.81 C:104 20.96 -11.30 C:105 19.74 -12.00 C:102 19.74 -9.20 C:5 13.69 -9.90 C:101 18.53 -9.90 C:3 17.32 -9.20 C:6 12.47 -9.20 C:4 16.11 -9.90 C:9 14.90 -7.81 C:10 14.90 -9.20 1 12 1 2 13 1 3 14 1 4 15 1 5 25 2 6 17 1 7 21 1 8 16 1 8 23 2 9 18 1 9 20 2 10 19 1 10 22 2 11 17 1 11 26 2 12 18 1 13 19 1 14 20 1 15 24 1 16 26 1 17 24 2 18 19 2 20 22 1 21 24 1 21 27 2 22 23 1 23 25 1 25 27 1 26 27 1', '27 29 C 22.17 -13.41 C 18.53 -14.11 C 20.96 -7.10 C 10.04 -9.20 O 16.11 -11.30 O 11.26 -7.10 O 13.69 -11.30 C 17.32 -7.81 C 20.96 -9.90 C 18.53 -11.30 C 13.69 -7.10 O 22.17 -12.00 O 19.74 -13.41 O 19.74 -7.81 O 11.26 -9.90 O 16.11 -7.10 C 12.47 -7.81 C 20.96 -11.30 C 19.74 -12.00 C 19.74 -9.20 C 13.69 -9.90 C 18.53 -9.90 C 17.32 -9.20 C 12.47 -9.20 C 16.11 -9.90 C 14.90 -7.81 C 14.90 -9.20 1 12 1 2 13 1 3 14 1 4 15 1 5 25 2 6 17 1 7 21 1 8 16 1 8 23 2 9 18 1 9 20 2 10 19 1 10 22 2 11 17 1 11 26 2 12 18 1 13 19 1 14 20 1 15 24 1 16 26 1 17 24 2 18 19 2 20 22 1 21 24 1 21 27 2 22 23 1 23 25 1 25 27 1 26 27 1', '27 29 C:56 22.17 -13.41 C:56 18.53 -14.11 C:60 20.96 -7.10 C:56 10.04 -9.20 O 16.11 -11.30 O 11.26 -7.10 O 13.69 -11.30 C:155 17.32 -7.81 C:98 20.96 -9.90 C:115 18.53 -11.30 C:94 13.69 -7.10 O 22.17 -12.00 O 19.74 -13.41 O 19.74 -7.81 O 11.26 -9.90 O 16.11 -7.10 C:156 12.47 -7.81 C:150 20.96 -11.30 C:142 19.74 -12.00 C:152 19.74 -9.20 C:153 13.69 -9.90 C:110 18.53 -9.90 C:119 17.32 -9.20 C:131 12.47 -9.20 C:181 16.11 -9.90 C:153 14.90 -7.81 C:106 14.90 -9.20 1 12 1 2 13 1 3 14 1 4 15 1 5 25 2 6 17 1 7 21 1 8 16 1 8 23 2 9 18 1 9 20 2 10 19 1 10 22 2 11 17 1 11 26 2 12 18 1 13 19 1 14 20 1 15 24 1 16 26 1 17 24 2 18 19 2 20 22 1 21 24 1 21 27 2 22 23 1 23 25 1 25 27 1 26 27 1', 'C19H18O8', 374.198, 'C', '4_151', 2633, '', '', '3', 1, NULL, NULL),
(11211, 'Angustone c', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103004][C:103003]([CH3:103005])=[CH:103002][CH2:103001][c:103]4[c:104](O)[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[C:6003]([CH3:6005])([CH3:6004])[CH:6002]=[CH:6001][c:6]1[c:5](O)[c:10]2[c:4]3=O)[c:102]4O', 'CC(C)=CCc4c(O)ccc(c3coc2cc1OC(C)(C)C=Cc1c(O)c2c3=O)c4O', '[CH3:26][C:130]([CH3:18])=[CH:124][CH2:23][c:116]4[c:157](O)[cH:107][cH:129][c:110]([c:122]3[cH:156]o[c:157]2[cH:95][c:159]1O[C:78]([CH3:28])([CH3:28])[CH:129]=[CH:115][c:105]1[c:156](O)[c:110]2[c:182]3=O)[c:154]4O', '31 34 C:103004 22.80 -7.45 C:103005 24.03 -9.54 C:6005 9.48 -8.14 C:6004 8.27 -10.25 O 15.52 -13.03 O 21.58 -13.73 O 19.16 -9.54 O 13.10 -13.03 C:6001 10.69 -11.63 C:6002 9.48 -10.93 C:103002 21.58 -9.54 C:105 19.16 -13.73 C:106 17.95 -13.03 C:2 16.74 -9.54 C:8 13.10 -8.83 C:103001 21.58 -10.93 O 10.69 -8.83 O 15.52 -8.83 C:103003 22.80 -8.83 C:104 20.38 -13.03 C:102 19.16 -10.93 C:5 13.10 -11.63 C:7 11.89 -9.54 C:6 11.89 -10.93 C:101 17.95 -11.63 C:3 16.74 -10.93 C:103 20.38 -11.63 C:4 15.52 -11.63 C:9 14.31 -9.54 C:10 14.31 -10.93 C:6003 9.48 -9.54 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 24 1 10 31 1 11 16 1 11 19 2 12 13 1 12 20 2 13 25 2 14 18 1 14 26 2 15 23 1 15 29 2 16 27 1 17 23 1 17 31 1 18 29 1 20 27 1 21 25 1 21 27 2 22 24 1 22 30 2 23 24 2 25 26 1 26 28 1 28 30 1 29 30 1', '31 34 C 22.80 -7.45 C 24.03 -9.54 C 9.48 -8.14 C 8.27 -10.25 O 15.52 -13.03 O 21.58 -13.73 O 19.16 -9.54 O 13.10 -13.03 C 10.69 -11.63 C 9.48 -10.93 C 21.58 -9.54 C 19.16 -13.73 C 17.95 -13.03 C 16.74 -9.54 C 13.10 -8.83 C 21.58 -10.93 O 10.69 -8.83 O 15.52 -8.83 C 22.80 -8.83 C 20.38 -13.03 C 19.16 -10.93 C 13.10 -11.63 C 11.89 -9.54 C 11.89 -10.93 C 17.95 -11.63 C 16.74 -10.93 C 20.38 -11.63 C 15.52 -11.63 C 14.31 -9.54 C 14.31 -10.93 C 9.48 -9.54 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 24 1 10 31 1 11 16 1 11 19 2 12 13 1 12 20 2 13 25 2 14 18 1 14 26 2 15 23 1 15 29 2 16 27 1 17 23 1 17 31 1 18 29 1 20 27 1 21 25 1 21 27 2 22 24 1 22 30 2 23 24 2 25 26 1 26 28 1 28 30 1 29 30 1', '31 34 C:26 22.80 -7.45 C:18 24.03 -9.54 C:28 9.48 -8.14 C:28 8.27 -10.25 O 15.52 -13.03 O 21.58 -13.73 O 19.16 -9.54 O 13.10 -13.03 C:115 10.69 -11.63 C:129 9.48 -10.93 C:124 21.58 -9.54 C:107 19.16 -13.73 C:129 17.95 -13.03 C:156 16.74 -9.54 C:95 13.10 -8.83 C:23 21.58 -10.93 O 10.69 -8.83 O 15.52 -8.83 C:130 22.80 -8.83 C:157 20.38 -13.03 C:154 19.16 -10.93 C:156 13.10 -11.63 C:159 11.89 -9.54 C:105 11.89 -10.93 C:110 17.95 -11.63 C:122 16.74 -10.93 C:116 20.38 -11.63 C:182 15.52 -11.63 C:157 14.31 -9.54 C:110 14.31 -10.93 C:78 9.48 -9.54 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 24 1 10 31 1 11 16 1 11 19 2 12 13 1 12 20 2 13 25 2 14 18 1 14 26 2 15 23 1 15 29 2 16 27 1 17 23 1 17 31 1 18 29 1 20 27 1 21 25 1 21 27 2 22 24 1 22 30 2 23 24 2 25 26 1 26 28 1 28 30 1 29 30 1', 'C25H24O6', 420.264, 'D', '4_150', 2899, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11212, 'Angustone B', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6004][C:6003]([CH3:6005])=[CH:6002][CH2:6001][c:6]4[c:7](O)[cH:8][c:9]3o[cH:2][c:3]([c:101]2[cH:106][cH:105][c:104]1O[C:103003]([CH3:103004])([CH3:103005])[CH:103002]=[CH:103001][c:103]1[c:102]2O)[c:4](=O)[c:10]3[c:5]4O', 'CC(C)=CCc4c(O)cc3occ(c2ccc1OC(C)(C)C=Cc1c2O)c(=O)c3c4O', '[CH3:26][C:131]([CH3:18])=[CH:122][CH2:21][c:111]4[c:162](O)[cH:93][c:156]3o[cH:156][c:121]([c:112]2[cH:132][cH:108][c:154]1O[C:76]([CH3:28])([CH3:28])[CH:129]=[CH:117][c:111]1[c:151]2O)[c:181](=O)[c:105]3[c:159]4O', '31 34 C:6004 9.48 -13.70 C:6005 8.26 -11.62 C:103004 22.81 -13.00 C:103005 24.04 -10.91 O 15.52 -11.62 O 10.68 -7.41 O 19.19 -8.11 O 13.08 -11.62 C:103001 21.60 -9.52 C:103002 22.81 -10.22 C:6002 10.68 -11.62 C:105 19.19 -12.30 C:106 17.97 -11.62 C:2 16.75 -8.11 C:8 13.08 -7.41 C:6001 10.68 -10.22 O 21.60 -12.30 O 15.52 -7.41 C:6003 9.48 -12.30 C:7 11.88 -8.11 C:102 19.19 -9.52 C:5 13.08 -10.22 C:104 20.39 -11.62 C:103 20.39 -10.22 C:101 17.97 -10.22 C:3 16.75 -9.52 C:6 11.88 -9.52 C:4 15.52 -10.22 C:9 14.31 -8.11 C:10 14.31 -9.52 C:103003 22.81 -11.62 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 24 1 10 31 1 11 16 1 11 19 2 12 13 1 12 23 2 13 25 2 14 18 1 14 26 2 15 20 1 15 29 2 16 27 1 17 23 1 17 31 1 18 29 1 20 27 2 21 24 2 21 25 1 22 27 1 22 30 2 23 24 1 25 26 1 26 28 1 28 30 1 29 30 1', '31 34 C 9.48 -13.70 C 8.26 -11.62 C 22.81 -13.00 C 24.04 -10.91 O 15.52 -11.62 O 10.68 -7.41 O 19.19 -8.11 O 13.08 -11.62 C 21.60 -9.52 C 22.81 -10.22 C 10.68 -11.62 C 19.19 -12.30 C 17.97 -11.62 C 16.75 -8.11 C 13.08 -7.41 C 10.68 -10.22 O 21.60 -12.30 O 15.52 -7.41 C 9.48 -12.30 C 11.88 -8.11 C 19.19 -9.52 C 13.08 -10.22 C 20.39 -11.62 C 20.39 -10.22 C 17.97 -10.22 C 16.75 -9.52 C 11.88 -9.52 C 15.52 -10.22 C 14.31 -8.11 C 14.31 -9.52 C 22.81 -11.62 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 24 1 10 31 1 11 16 1 11 19 2 12 13 1 12 23 2 13 25 2 14 18 1 14 26 2 15 20 1 15 29 2 16 27 1 17 23 1 17 31 1 18 29 1 20 27 2 21 24 2 21 25 1 22 27 1 22 30 2 23 24 1 25 26 1 26 28 1 28 30 1 29 30 1', '31 34 C:26 9.48 -13.70 C:18 8.26 -11.62 C:28 22.81 -13.00 C:28 24.04 -10.91 O 15.52 -11.62 O 10.68 -7.41 O 19.19 -8.11 O 13.08 -11.62 C:117 21.60 -9.52 C:129 22.81 -10.22 C:122 10.68 -11.62 C:108 19.19 -12.30 C:132 17.97 -11.62 C:156 16.75 -8.11 C:93 13.08 -7.41 C:21 10.68 -10.22 O 21.60 -12.30 O 15.52 -7.41 C:131 9.48 -12.30 C:162 11.88 -8.11 C:151 19.19 -9.52 C:159 13.08 -10.22 C:154 20.39 -11.62 C:111 20.39 -10.22 C:112 17.97 -10.22 C:121 16.75 -9.52 C:111 11.88 -9.52 C:181 15.52 -10.22 C:156 14.31 -8.11 C:105 14.31 -9.52 C:76 22.81 -11.62 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 24 1 10 31 1 11 16 1 11 19 2 12 13 1 12 23 2 13 25 2 14 18 1 14 26 2 15 20 1 15 29 2 16 27 1 17 23 1 17 31 1 18 29 1 20 27 2 21 24 2 21 25 1 22 27 1 22 30 2 23 24 1 25 26 1 26 28 1 28 30 1 29 30 1', 'C25H24O6', 420.264, 'D', '4_149', 2899, '', '', '3', 1, NULL, NULL),
(11213, 'Angustone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103004][C:103003]([CH3:103005])=[CH:103002][CH2:103001][c:103]3[c:104](O)[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6005])[CH3:6004])[c:5](O)[c:10]1[c:4]2=O)[c:102]3O', 'CC(C)=CCc3c(O)ccc(c2coc1cc(O)c(CC=C(C)C)c(O)c1c2=O)c3O', '[CH3:26][C:130]([CH3:18])=[CH:124][CH2:23][c:116]3[c:157](O)[cH:107][cH:129][c:110]([c:121]2[cH:156]o[c:156]1[cH:93][c:162](O)[c:111]([CH2:21][CH:122]=[C:131]([CH3:18])[CH3:26])[c:159](O)[c:105]1[c:181]2=O)[c:154]3O', '31 33 C:103004 22.79 -6.72 C:103005 24.00 -8.82 C:6005 8.24 -12.33 C:6004 9.45 -14.42 O 15.51 -12.32 O 21.59 -13.02 O 10.66 -8.12 O 19.16 -8.83 O 13.08 -12.32 C:103002 21.59 -8.82 C:6002 10.66 -12.32 C:105 19.16 -13.02 C:106 17.95 -12.32 C:2 16.73 -8.82 C:8 13.08 -8.12 C:103001 21.59 -10.22 C:6001 10.66 -10.92 O 15.51 -8.12 C:103003 22.79 -8.12 C:6003 9.45 -13.02 C:104 20.37 -12.32 C:7 11.87 -8.82 C:102 19.16 -10.22 C:5 13.08 -10.92 C:101 17.95 -10.92 C:103 20.37 -10.92 C:6 11.87 -10.22 C:3 16.73 -10.22 C:4 15.51 -10.92 C:9 14.30 -8.82 C:10 14.30 -10.22 1 19 1 2 19 1 3 20 1 4 20 1 5 29 2 6 21 1 7 22 1 8 23 1 9 24 1 10 16 1 10 19 2 11 17 1 11 20 2 12 13 1 12 21 2 13 25 2 14 18 1 14 28 2 15 22 1 15 30 2 16 26 1 17 27 1 18 30 1 21 26 1 22 27 2 23 25 1 23 26 2 24 27 1 24 31 2 25 28 1 28 29 1 29 31 1 30 31 1', '31 33 C 22.79 -6.72 C 24.00 -8.82 C 8.24 -12.33 C 9.45 -14.42 O 15.51 -12.32 O 21.59 -13.02 O 10.66 -8.12 O 19.16 -8.83 O 13.08 -12.32 C 21.59 -8.82 C 10.66 -12.32 C 19.16 -13.02 C 17.95 -12.32 C 16.73 -8.82 C 13.08 -8.12 C 21.59 -10.22 C 10.66 -10.92 O 15.51 -8.12 C 22.79 -8.12 C 9.45 -13.02 C 20.37 -12.32 C 11.87 -8.82 C 19.16 -10.22 C 13.08 -10.92 C 17.95 -10.92 C 20.37 -10.92 C 11.87 -10.22 C 16.73 -10.22 C 15.51 -10.92 C 14.30 -8.82 C 14.30 -10.22 1 19 1 2 19 1 3 20 1 4 20 1 5 29 2 6 21 1 7 22 1 8 23 1 9 24 1 10 16 1 10 19 2 11 17 1 11 20 2 12 13 1 12 21 2 13 25 2 14 18 1 14 28 2 15 22 1 15 30 2 16 26 1 17 27 1 18 30 1 21 26 1 22 27 2 23 25 1 23 26 2 24 27 1 24 31 2 25 28 1 28 29 1 29 31 1 30 31 1', '31 33 C:26 22.79 -6.72 C:18 24.00 -8.82 C:18 8.24 -12.33 C:26 9.45 -14.42 O 15.51 -12.32 O 21.59 -13.02 O 10.66 -8.12 O 19.16 -8.83 O 13.08 -12.32 C:124 21.59 -8.82 C:122 10.66 -12.32 C:107 19.16 -13.02 C:129 17.95 -12.32 C:156 16.73 -8.82 C:93 13.08 -8.12 C:23 21.59 -10.22 C:21 10.66 -10.92 O 15.51 -8.12 C:130 22.79 -8.12 C:131 9.45 -13.02 C:157 20.37 -12.32 C:162 11.87 -8.82 C:154 19.16 -10.22 C:159 13.08 -10.92 C:110 17.95 -10.92 C:116 20.37 -10.92 C:111 11.87 -10.22 C:121 16.73 -10.22 C:181 15.51 -10.92 C:156 14.30 -8.82 C:105 14.30 -10.22 1 19 1 2 19 1 3 20 1 4 20 1 5 29 2 6 21 1 7 22 1 8 23 1 9 24 1 10 16 1 10 19 2 11 17 1 11 20 2 12 13 1 12 21 2 13 25 2 14 18 1 14 28 2 15 22 1 15 30 2 16 26 1 17 27 1 18 30 1 21 26 1 22 27 2 23 25 1 23 26 2 24 27 1 24 31 2 25 28 1 28 29 1 29 31 1 30 31 1', 'C25H26O6', 422.264, 'D', '4_148', 2899, '', '', '3', 1, NULL, NULL),
(11214, 'Auriculatin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8005][C:8003]([CH3:8004])=[CH:8002][CH2:8001][c:8]3[c:7]1O[C:6003]([CH3:6005])([CH3:6004])[CH:6002]=[CH:6001][c:6]1[c:5](O)[c:10]4[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][c:102]2O)[cH:2]o[c:9]34', 'CC(C)=CCc3c1OC(C)(C)C=Cc1c(O)c4c(=O)c(c2ccc(O)cc2O)coc34', '[CH3:9999][C:9999]([CH3:9999])=[CH:9999][CH2:9999][c:109]3[c:154]1O[C:74]([CH3:28])([CH3:28])[CH:115]=[CH:129][c:105]1[c:159](O)[c:100]4[c:181](=O)[c:121]([c:112]2[cH:132][cH:107][c:156](O)[cH:103][c:155]2O)[cH:155]o[c:159]34', '31 34 C:8005 11.89 -6.07 C:8004 14.31 -6.07 C:6005 10.67 -9.54 C:6004 9.46 -11.65 O 16.75 -14.44 O 22.82 -15.14 O 20.39 -10.94 O 14.31 -14.44 C:6001 11.89 -13.04 C:6002 10.67 -12.34 C:8002 13.10 -8.15 C:105 20.39 -15.14 C:106 19.19 -14.44 C:2 17.97 -10.94 C:103 21.60 -13.04 C:8001 14.31 -8.84 O 11.89 -10.24 O 16.75 -10.24 C:8003 13.10 -6.75 C:104 21.60 -14.44 C:102 20.39 -12.34 C:5 14.31 -13.04 C:6 13.10 -12.34 C:101 19.19 -13.04 C:3 17.97 -12.34 C:8 14.31 -10.24 C:7 13.10 -10.94 C:4 16.75 -13.04 C:9 15.53 -10.94 C:10 15.53 -12.34 C:6003 10.67 -10.94 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 23 1 10 31 1 11 16 1 11 19 2 12 13 1 12 20 2 13 24 2 14 18 1 14 25 2 15 20 1 15 21 2 16 26 1 17 27 1 17 31 1 18 29 1 21 24 1 22 23 1 22 30 2 23 27 2 24 25 1 25 28 1 26 27 1 26 29 2 28 30 1 29 30 1', '31 34 C 11.89 -6.07 C 14.31 -6.07 C 10.67 -9.54 C 9.46 -11.65 O 16.75 -14.44 O 22.82 -15.14 O 20.39 -10.94 O 14.31 -14.44 C 11.89 -13.04 C 10.67 -12.34 C 13.10 -8.15 C 20.39 -15.14 C 19.19 -14.44 C 17.97 -10.94 C 21.60 -13.04 C 14.31 -8.84 O 11.89 -10.24 O 16.75 -10.24 C 13.10 -6.75 C 21.60 -14.44 C 20.39 -12.34 C 14.31 -13.04 C 13.10 -12.34 C 19.19 -13.04 C 17.97 -12.34 C 14.31 -10.24 C 13.10 -10.94 C 16.75 -13.04 C 15.53 -10.94 C 15.53 -12.34 C 10.67 -10.94 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 23 1 10 31 1 11 16 1 11 19 2 12 13 1 12 20 2 13 24 2 14 18 1 14 25 2 15 20 1 15 21 2 16 26 1 17 27 1 17 31 1 18 29 1 21 24 1 22 23 1 22 30 2 23 27 2 24 25 1 25 28 1 26 27 1 26 29 2 28 30 1 29 30 1', '31 34 C 11.89 -6.07 C 14.31 -6.07 C:28 10.67 -9.54 C:28 9.46 -11.65 O 16.75 -14.44 O 22.82 -15.14 O 20.39 -10.94 O 14.31 -14.44 C:129 11.89 -13.04 C:115 10.67 -12.34 C 13.10 -8.15 C:107 20.39 -15.14 C:132 19.19 -14.44 C:155 17.97 -10.94 C:103 21.60 -13.04 C 14.31 -8.84 O 11.89 -10.24 O 16.75 -10.24 C 13.10 -6.75 C:156 21.60 -14.44 C:155 20.39 -12.34 C:159 14.31 -13.04 C:105 13.10 -12.34 C:112 19.19 -13.04 C:121 17.97 -12.34 C:109 14.31 -10.24 C:154 13.10 -10.94 C:181 16.75 -13.04 C:159 15.53 -10.94 C:100 15.53 -12.34 C:74 10.67 -10.94 1 19 1 2 19 1 3 31 1 4 31 1 5 28 2 6 20 1 7 21 1 8 22 1 9 10 2 9 23 1 10 31 1 11 16 1 11 19 2 12 13 1 12 20 2 13 24 2 14 18 1 14 25 2 15 20 1 15 21 2 16 26 1 17 27 1 17 31 1 18 29 1 21 24 1 22 23 1 22 30 2 23 27 2 24 25 1 25 28 1 26 27 1 26 29 2 28 30 1 29 30 1', 'C25H24O6', 420.264, 'A', '4_147', 2906, '', '', '3', 1, NULL, NULL),
(11215, 'Licoisoflavone B', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103005][C:103003]4([CH3:103004])[CH:103002]=[CH:103001][c:103]3[c:102](O)[c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105][c:104]3O4', 'CC4(C)C=Cc3c(O)c(c2coc1cc(O)cc(O)c1c2=O)ccc3O4', '[CH3:28][C:76]4([CH3:28])[CH:129]=[CH:117][c:110]3[c:151](O)[c:111]([c:121]2[cH:156]o[c:158]1[cH:94][c:164](O)[cH:99][c:162](O)[c:105]1[c:181]2=O)[cH:132][cH:108][c:154]3O4', '26 29 C:103005 21.57 -13.37 C:103004 22.78 -11.27 O 14.31 -11.97 O 9.46 -7.76 O 11.88 -11.97 O 17.94 -8.47 C:103001 20.37 -9.87 C:103002 21.57 -10.57 C:105 17.94 -12.67 C:106 16.73 -11.97 C:2 15.53 -8.47 C:6 10.67 -9.87 C:8 11.88 -7.76 O 20.37 -12.67 O 14.31 -7.76 C:7 10.67 -8.47 C:5 11.88 -10.57 C:102 17.94 -9.87 C:103 19.16 -10.57 C:104 19.16 -11.97 C:101 16.73 -10.57 C:3 15.53 -9.87 C:4 14.31 -10.57 C:9 13.10 -8.47 C:10 13.10 -9.87 C:103003 21.57 -11.97 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 2 7 19 1 8 26 1 9 10 1 9 20 2 10 21 2 11 15 1 11 22 2 12 16 2 12 17 1 13 16 1 13 24 2 14 20 1 14 26 1 15 24 1 17 25 2 18 19 2 18 21 1 19 20 1 21 22 1 22 23 1 23 25 1 24 25 1', '26 29 C 21.57 -13.37 C 22.78 -11.27 O 14.31 -11.97 O 9.46 -7.76 O 11.88 -11.97 O 17.94 -8.47 C 20.37 -9.87 C 21.57 -10.57 C 17.94 -12.67 C 16.73 -11.97 C 15.53 -8.47 C 10.67 -9.87 C 11.88 -7.76 O 20.37 -12.67 O 14.31 -7.76 C 10.67 -8.47 C 11.88 -10.57 C 17.94 -9.87 C 19.16 -10.57 C 19.16 -11.97 C 16.73 -10.57 C 15.53 -9.87 C 14.31 -10.57 C 13.10 -8.47 C 13.10 -9.87 C 21.57 -11.97 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 2 7 19 1 8 26 1 9 10 1 9 20 2 10 21 2 11 15 1 11 22 2 12 16 2 12 17 1 13 16 1 13 24 2 14 20 1 14 26 1 15 24 1 17 25 2 18 19 2 18 21 1 19 20 1 21 22 1 22 23 1 23 25 1 24 25 1', '26 29 C:28 21.57 -13.37 C:28 22.78 -11.27 O 14.31 -11.97 O 9.46 -7.76 O 11.88 -11.97 O 17.94 -8.47 C:117 20.37 -9.87 C:129 21.57 -10.57 C:108 17.94 -12.67 C:132 16.73 -11.97 C:156 15.53 -8.47 C:99 10.67 -9.87 C:94 11.88 -7.76 O 20.37 -12.67 O 14.31 -7.76 C:164 10.67 -8.47 C:162 11.88 -10.57 C:151 17.94 -9.87 C:110 19.16 -10.57 C:154 19.16 -11.97 C:111 16.73 -10.57 C:121 15.53 -9.87 C:181 14.31 -10.57 C:158 13.10 -8.47 C:105 13.10 -9.87 C:76 21.57 -11.97 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 2 7 19 1 8 26 1 9 10 1 9 20 2 10 21 2 11 15 1 11 22 2 12 16 2 12 17 1 13 16 1 13 24 2 14 20 1 14 26 1 15 24 1 17 25 2 18 19 2 18 21 1 19 20 1 21 22 1 22 23 1 23 25 1 24 25 1', 'C20H16O6', 352.21, 'D', '4_139', 2899, '', '', '3', 1, NULL, NULL),
(11216, 'Maximaisoflavone F', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[c:3]4[cH:2]o[c:9]3[c:8](O[CH3:8001])[c:7](O)[cH:6][cH:5][c:10]3[c:4]4=O', 'COc2cc1OCOc1cc2c4coc3c(OC)c(O)ccc3c4=O', '[CH3:61]O[c:153]2[cH:96][c:148]1O[CH2:101]O[c:140]1[cH:111][c:113]2[c:121]4[cH:154]o[c:151]3[c:135](O[CH3:57])[c:155](O)[cH:115][cH:121][c:117]3[c:174]4=O', '25 28 C:102001 20.46 -8.45 C:8001 14.40 -6.35 O 15.61 -12.65 O 10.77 -8.44 C:6 11.98 -10.55 C:5 13.19 -11.25 C:2 16.83 -9.15 C:103 20.46 -11.25 C:106 18.04 -12.65 C:104001 20.93 -14.86 O 19.24 -9.15 O 13.19 -7.05 O 21.50 -13.58 O 19.54 -14.72 O 15.61 -8.45 C:7 11.98 -9.15 C:102 19.24 -10.55 C:104 20.46 -12.65 C:105 19.24 -13.35 C:101 18.04 -11.25 C:3 16.83 -10.55 C:8 13.19 -8.45 C:4 15.61 -11.25 C:10 14.40 -10.55 C:9 14.40 -9.15 1 11 1 2 12 1 3 23 2 4 16 1 5 6 1 5 16 2 6 24 2 7 15 1 7 21 2 8 17 2 8 18 1 9 19 1 9 20 2 10 13 1 10 14 1 11 17 1 12 22 1 13 18 1 14 19 1 15 25 1 16 22 1 17 20 1 18 19 2 20 21 1 21 23 1 22 25 2 23 24 1 24 25 1', '25 28 C 20.46 -8.45 C 14.40 -6.35 O 15.61 -12.65 O 10.77 -8.44 C 11.98 -10.55 C 13.19 -11.25 C 16.83 -9.15 C 20.46 -11.25 C 18.04 -12.65 C 20.93 -14.86 O 19.24 -9.15 O 13.19 -7.05 O 21.50 -13.58 O 19.54 -14.72 O 15.61 -8.45 C 11.98 -9.15 C 19.24 -10.55 C 20.46 -12.65 C 19.24 -13.35 C 18.04 -11.25 C 16.83 -10.55 C 13.19 -8.45 C 15.61 -11.25 C 14.40 -10.55 C 14.40 -9.15 1 11 1 2 12 1 3 23 2 4 16 1 5 6 1 5 16 2 6 24 2 7 15 1 7 21 2 8 17 2 8 18 1 9 19 1 9 20 2 10 13 1 10 14 1 11 17 1 12 22 1 13 18 1 14 19 1 15 25 1 16 22 1 17 20 1 18 19 2 20 21 1 21 23 1 22 25 2 23 24 1 24 25 1', '25 28 C:61 20.46 -8.45 C:57 14.40 -6.35 O 15.61 -12.65 O 10.77 -8.44 C:115 11.98 -10.55 C:121 13.19 -11.25 C:154 16.83 -9.15 C:96 20.46 -11.25 C:111 18.04 -12.65 C:101 20.93 -14.86 O 19.24 -9.15 O 13.19 -7.05 O 21.50 -13.58 O 19.54 -14.72 O 15.61 -8.45 C:155 11.98 -9.15 C:153 19.24 -10.55 C:148 20.46 -12.65 C:140 19.24 -13.35 C:113 18.04 -11.25 C:121 16.83 -10.55 C:135 13.19 -8.45 C:174 15.61 -11.25 C:117 14.40 -10.55 C:151 14.40 -9.15 1 11 1 2 12 1 3 23 2 4 16 1 5 6 1 5 16 2 6 24 2 7 15 1 7 21 2 8 17 2 8 18 1 9 19 1 9 20 2 10 13 1 10 14 1 11 17 1 12 22 1 13 18 1 14 19 1 15 25 1 16 22 1 17 20 1 18 19 2 20 21 1 21 23 1 22 25 2 23 24 1 24 25 1', 'C18H14O7', 342.188, 'D', '4_142', 2918, '', '', '3', 1, NULL, NULL),
(11217, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[c:3]([c:101]2[cH:106][c:105]1O[CH2:104001]O[c:104]1[cH:103][c:102]2O[CH3:102001])[cH:2]o[c:9]3[c:8]4O[CH3:8001]', 'COc4ccc3c(=O)c(c2cc1OCOc1cc2OC)coc3c4OC', '[CH3:57]O[c:156]4[cH:111][cH:121][c:119]3[c:175](=O)[c:121]([c:113]2[cH:111][c:141]1O[CH2:101]O[c:148]1[cH:96][c:153]2O[CH3:61])[cH:155]o[c:150]3[c:137]4O[CH3:57]', '26 29 C:7001 10.77 -7.04 C:102001 20.46 -8.45 C:8001 14.39 -6.35 O 15.60 -12.65 C:6 11.98 -10.55 C:5 13.18 -11.25 C:2 16.82 -9.15 C:103 20.46 -11.25 C:106 18.03 -12.65 C:104001 20.93 -14.86 O 10.77 -8.44 O 19.24 -9.15 O 13.18 -7.04 O 21.50 -13.58 O 19.54 -14.72 O 15.60 -8.45 C:7 11.98 -9.15 C:102 19.24 -10.55 C:104 20.46 -12.65 C:105 19.24 -13.35 C:101 18.03 -11.25 C:3 16.82 -10.55 C:8 13.18 -8.45 C:4 15.60 -11.25 C:10 14.39 -10.55 C:9 14.39 -9.15 1 11 1 2 12 1 3 13 1 4 24 2 5 6 1 5 17 2 6 25 2 7 16 1 7 22 2 8 18 2 8 19 1 9 20 1 9 21 2 10 14 1 10 15 1 11 17 1 12 18 1 13 23 1 14 19 1 15 20 1 16 26 1 17 23 1 18 21 1 19 20 2 21 22 1 22 24 1 23 26 2 24 25 1 25 26 1', '26 29 C 10.77 -7.04 C 20.46 -8.45 C 14.39 -6.35 O 15.60 -12.65 C 11.98 -10.55 C 13.18 -11.25 C 16.82 -9.15 C 20.46 -11.25 C 18.03 -12.65 C 20.93 -14.86 O 10.77 -8.44 O 19.24 -9.15 O 13.18 -7.04 O 21.50 -13.58 O 19.54 -14.72 O 15.60 -8.45 C 11.98 -9.15 C 19.24 -10.55 C 20.46 -12.65 C 19.24 -13.35 C 18.03 -11.25 C 16.82 -10.55 C 13.18 -8.45 C 15.60 -11.25 C 14.39 -10.55 C 14.39 -9.15 1 11 1 2 12 1 3 13 1 4 24 2 5 6 1 5 17 2 6 25 2 7 16 1 7 22 2 8 18 2 8 19 1 9 20 1 9 21 2 10 14 1 10 15 1 11 17 1 12 18 1 13 23 1 14 19 1 15 20 1 16 26 1 17 23 1 18 21 1 19 20 2 21 22 1 22 24 1 23 26 2 24 25 1 25 26 1', '26 29 C:57 10.77 -7.04 C:61 20.46 -8.45 C:57 14.39 -6.35 O 15.60 -12.65 C:111 11.98 -10.55 C:121 13.18 -11.25 C:155 16.82 -9.15 C:96 20.46 -11.25 C:111 18.03 -12.65 C:101 20.93 -14.86 O 10.77 -8.44 O 19.24 -9.15 O 13.18 -7.04 O 21.50 -13.58 O 19.54 -14.72 O 15.60 -8.45 C:156 11.98 -9.15 C:153 19.24 -10.55 C:148 20.46 -12.65 C:141 19.24 -13.35 C:113 18.03 -11.25 C:121 16.82 -10.55 C:137 13.18 -8.45 C:175 15.60 -11.25 C:119 14.39 -10.55 C:150 14.39 -9.15 1 11 1 2 12 1 3 13 1 4 24 2 5 6 1 5 17 2 6 25 2 7 16 1 7 22 2 8 18 2 8 19 1 9 20 1 9 21 2 10 14 1 10 15 1 11 17 1 12 18 1 13 23 1 14 19 1 15 20 1 16 26 1 17 23 1 18 21 1 19 20 2 21 22 1 22 24 1 23 26 2 24 25 1 25 26 1', 'C19H16O7', 356.199, 'D', '4_144', 2918, '', '', '3', 1, NULL, NULL),
(11218, 'Crotarin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:103005]=[C:103003]([CH3:103004])[CH:103002]4[CH2:103001][c:103]3[c:104](O)[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[c:102]3O4', 'C=C(C)C4Cc3c(O)ccc(c2coc1cc(O)cc(O)c1c2=O)c3O4', '[CH2:9999]=[C:9999]([CH3:9999])[CH:9999]4[CH2:9999][c:111]3[c:161](O)[cH:100][cH:132][c:113]([c:121]2[cH:155]o[c:158]1[cH:94][c:164](O)[cH:99][c:161](O)[c:105]1[c:181]2=O)[c:152]3O4', '26 29 C:103005 20.15 -7.21 C:103004 22.26 -8.42 O 14.85 -13.25 O 10.03 -9.04 O 20.89 -13.95 O 12.44 -13.25 C:105 18.46 -13.95 C:106 17.25 -13.25 C:2 16.06 -9.75 C:6 11.24 -11.15 C:8 12.44 -9.04 C:103001 20.72 -10.91 O 18.76 -9.75 O 14.85 -9.04 C:103003 20.89 -8.42 C:7 11.24 -9.75 C:104 19.68 -13.25 C:5 12.44 -11.85 C:101 17.25 -11.85 C:3 16.06 -11.15 C:103 19.68 -11.85 C:102 18.46 -11.15 C:4 14.85 -11.85 C:9 13.65 -9.75 C:10 13.65 -11.15 C:103002 20.15 -9.63 1 15 2 2 15 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 14 1 9 20 2 10 16 2 10 18 1 11 16 1 11 24 2 12 21 1 12 26 1 13 22 1 13 26 1 14 24 1 15 26 1 17 21 1 18 25 2 19 20 1 19 22 1 20 23 1 21 22 2 23 25 1 24 25 1', '26 29 C 20.15 -7.21 C 22.26 -8.42 O 14.85 -13.25 O 10.03 -9.04 O 20.89 -13.95 O 12.44 -13.25 C 18.46 -13.95 C 17.25 -13.25 C 16.06 -9.75 C 11.24 -11.15 C 12.44 -9.04 C 20.72 -10.91 O 18.76 -9.75 O 14.85 -9.04 C 20.89 -8.42 C 11.24 -9.75 C 19.68 -13.25 C 12.44 -11.85 C 17.25 -11.85 C 16.06 -11.15 C 19.68 -11.85 C 18.46 -11.15 C 14.85 -11.85 C 13.65 -9.75 C 13.65 -11.15 C 20.15 -9.63 1 15 2 2 15 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 14 1 9 20 2 10 16 2 10 18 1 11 16 1 11 24 2 12 21 1 12 26 1 13 22 1 13 26 1 14 24 1 15 26 1 17 21 1 18 25 2 19 20 1 19 22 1 20 23 1 21 22 2 23 25 1 24 25 1', '26 29 C 20.15 -7.21 C 22.26 -8.42 O 14.85 -13.25 O 10.03 -9.04 O 20.89 -13.95 O 12.44 -13.25 C:100 18.46 -13.95 C:132 17.25 -13.25 C:155 16.06 -9.75 C:99 11.24 -11.15 C:94 12.44 -9.04 C 20.72 -10.91 O 18.76 -9.75 O 14.85 -9.04 C 20.89 -8.42 C:164 11.24 -9.75 C:161 19.68 -13.25 C:161 12.44 -11.85 C:113 17.25 -11.85 C:121 16.06 -11.15 C:111 19.68 -11.85 C:152 18.46 -11.15 C:181 14.85 -11.85 C:158 13.65 -9.75 C:105 13.65 -11.15 C 20.15 -9.63 1 15 2 2 15 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 14 1 9 20 2 10 16 2 10 18 1 11 16 1 11 24 2 12 21 1 12 26 1 13 22 1 13 26 1 14 24 1 15 26 1 17 21 1 18 25 2 19 20 1 19 22 1 20 23 1 21 22 2 23 25 1 24 25 1', 'C20H16O6', 352.21, 'C', '4_136', 2905, '', '', '3', 1, NULL, NULL),
(11219, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:6005][C:6003]([CH3:6004])=[CH:6002][CH2:6001][c:6]3[c:7](O)[c:8]([CH2:8001][CH:8002]=[C:8003]([CH3:8004])[CH3:8005])[c:9]2o[cH:2][c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[c:4](=O)[c:10]2[c:5]3O', 'CC(C)=CCc3c(O)c(CC=C(C)C)c2occ(c1ccc(O)cc1)c(=O)c2c3O', '[CH3:9999][C:9999]([CH3:9999])=[CH:9999][CH2:9999][c:112]3[c:159](O)[c:106]([CH2:9999][CH:9999]=[C:9999]([CH3:9999])[CH3:9999])[c:153]2o[cH:154][c:123]([c:123]1[cH:130][cH:115][c:157](O)[cH:115][cH:130]1)[c:181](=O)[c:105]2[c:157]3O', '30 32 C:6005 9.47 -13.72 C:6004 10.68 -15.82 C:8004 14.31 -5.32 C:8005 11.89 -5.32 O 16.74 -13.72 O 22.80 -14.42 O 11.89 -9.52 O 14.31 -13.72 C:6002 11.89 -13.72 C:8002 13.10 -7.42 C:103 21.59 -12.32 C:105 20.38 -14.42 C:102 20.38 -11.62 C:106 19.17 -13.72 C:2 17.96 -10.22 C:6001 11.89 -12.32 C:8001 14.31 -8.12 O 16.74 -9.52 C:6003 10.68 -14.42 C:8003 13.10 -6.02 C:104 21.59 -13.72 C:7 13.10 -10.22 C:101 19.17 -12.32 C:5 14.31 -12.32 C:6 13.10 -11.62 C:3 17.96 -11.62 C:8 14.31 -9.52 C:4 16.74 -12.32 C:9 15.52 -10.22 C:10 15.52 -11.62 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 24 1 9 16 1 9 19 2 10 17 1 10 20 2 11 13 2 11 21 1 12 14 1 12 21 2 13 23 1 14 23 2 15 18 1 15 26 2 16 25 1 17 27 1 18 29 1 22 25 2 22 27 1 23 26 1 24 25 1 24 30 2 26 28 1 27 29 2 28 30 1 29 30 1', '30 32 C 9.47 -13.72 C 10.68 -15.82 C 14.31 -5.32 C 11.89 -5.32 O 16.74 -13.72 O 22.80 -14.42 O 11.89 -9.52 O 14.31 -13.72 C 11.89 -13.72 C 13.10 -7.42 C 21.59 -12.32 C 20.38 -14.42 C 20.38 -11.62 C 19.17 -13.72 C 17.96 -10.22 C 11.89 -12.32 C 14.31 -8.12 O 16.74 -9.52 C 10.68 -14.42 C 13.10 -6.02 C 21.59 -13.72 C 13.10 -10.22 C 19.17 -12.32 C 14.31 -12.32 C 13.10 -11.62 C 17.96 -11.62 C 14.31 -9.52 C 16.74 -12.32 C 15.52 -10.22 C 15.52 -11.62 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 24 1 9 16 1 9 19 2 10 17 1 10 20 2 11 13 2 11 21 1 12 14 1 12 21 2 13 23 1 14 23 2 15 18 1 15 26 2 16 25 1 17 27 1 18 29 1 22 25 2 22 27 1 23 26 1 24 25 1 24 30 2 26 28 1 27 29 2 28 30 1 29 30 1', '30 32 C 9.47 -13.72 C 10.68 -15.82 C 14.31 -5.32 C 11.89 -5.32 O 16.74 -13.72 O 22.80 -14.42 O 11.89 -9.52 O 14.31 -13.72 C 11.89 -13.72 C 13.10 -7.42 C:115 21.59 -12.32 C:115 20.38 -14.42 C:130 20.38 -11.62 C:130 19.17 -13.72 C:154 17.96 -10.22 C 11.89 -12.32 C 14.31 -8.12 O 16.74 -9.52 C 10.68 -14.42 C 13.10 -6.02 C:157 21.59 -13.72 C:159 13.10 -10.22 C:123 19.17 -12.32 C:157 14.31 -12.32 C:112 13.10 -11.62 C:123 17.96 -11.62 C:106 14.31 -9.52 C:181 16.74 -12.32 C:153 15.52 -10.22 C:105 15.52 -11.62 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 24 1 9 16 1 9 19 2 10 17 1 10 20 2 11 13 2 11 21 1 12 14 1 12 21 2 13 23 1 14 23 2 15 18 1 15 26 2 16 25 1 17 27 1 18 29 1 22 25 2 22 27 1 23 26 1 24 25 1 24 30 2 26 28 1 27 29 2 28 30 1 29 30 1', 'C25H26O5', 406.264, 'D', '4_130', 2906, '', '', '3', 1, NULL, NULL),
(11220, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:3]2[cH:2]o[c:9]1[c:8]([CH3:8001])[c:7](O[CH3:7001])[c:6](O[CH3:6001])[c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105]3', 'COc3ccc(c2coc1c(C)c(OC)c(OC)c(O)c1c2=O)cc3', '[CH3:61]O[c:160]3[cH:114][cH:130][c:123]([c:123]2[cH:153]o[c:157]1[c:109]([CH3:9999])[c:151](O[CH3:61])[c:137](O[CH3:55])[c:152](O)[c:109]1[c:182]2=O)[cH:130][cH:114]3', '25 27 C:104001 22.17 -14.41 C:7001 11.26 -6.71 C:6001 10.05 -10.21 C:8001 13.68 -6.71 O 16.11 -12.31 O 13.68 -12.31 C:103 20.96 -10.91 C:105 19.75 -13.01 C:102 19.75 -10.21 C:106 18.54 -12.31 C:2 17.33 -8.81 O 22.17 -13.01 O 11.26 -8.10 O 11.26 -10.91 O 16.11 -8.10 C:104 20.96 -12.31 C:8 13.68 -8.11 C:101 18.54 -10.91 C:5 13.68 -10.91 C:3 17.33 -10.21 C:7 12.47 -8.81 C:6 12.47 -10.21 C:4 16.11 -10.91 C:9 14.89 -8.81 C:10 14.89 -10.21 1 12 1 2 13 1 3 14 1 4 17 1 5 23 2 6 19 1 7 9 2 7 16 1 8 10 1 8 16 2 9 18 1 10 18 2 11 15 1 11 20 2 12 16 1 13 21 1 14 22 1 15 24 1 17 21 1 17 24 2 18 20 1 19 22 1 19 25 2 20 23 1 21 22 2 23 25 1 24 25 1', '25 27 C 22.17 -14.41 C 11.26 -6.71 C 10.05 -10.21 C 13.68 -6.71 O 16.11 -12.31 O 13.68 -12.31 C 20.96 -10.91 C 19.75 -13.01 C 19.75 -10.21 C 18.54 -12.31 C 17.33 -8.81 O 22.17 -13.01 O 11.26 -8.10 O 11.26 -10.91 O 16.11 -8.10 C 20.96 -12.31 C 13.68 -8.11 C 18.54 -10.91 C 13.68 -10.91 C 17.33 -10.21 C 12.47 -8.81 C 12.47 -10.21 C 16.11 -10.91 C 14.89 -8.81 C 14.89 -10.21 1 12 1 2 13 1 3 14 1 4 17 1 5 23 2 6 19 1 7 9 2 7 16 1 8 10 1 8 16 2 9 18 1 10 18 2 11 15 1 11 20 2 12 16 1 13 21 1 14 22 1 15 24 1 17 21 1 17 24 2 18 20 1 19 22 1 19 25 2 20 23 1 21 22 2 23 25 1 24 25 1', '25 27 C:61 22.17 -14.41 C:61 11.26 -6.71 C:55 10.05 -10.21 C 13.68 -6.71 O 16.11 -12.31 O 13.68 -12.31 C:114 20.96 -10.91 C:114 19.75 -13.01 C:130 19.75 -10.21 C:130 18.54 -12.31 C:153 17.33 -8.81 O 22.17 -13.01 O 11.26 -8.10 O 11.26 -10.91 O 16.11 -8.10 C:160 20.96 -12.31 C:109 13.68 -8.11 C:123 18.54 -10.91 C:152 13.68 -10.91 C:123 17.33 -10.21 C:151 12.47 -8.81 C:137 12.47 -10.21 C:182 16.11 -10.91 C:157 14.89 -8.81 C:109 14.89 -10.21 1 12 1 2 13 1 3 14 1 4 17 1 5 23 2 6 19 1 7 9 2 7 16 1 8 10 1 8 16 2 9 18 1 10 18 2 11 15 1 11 20 2 12 16 1 13 21 1 14 22 1 15 24 1 17 21 1 17 24 2 18 20 1 19 22 1 19 25 2 20 23 1 21 22 2 23 25 1 24 25 1', 'C19H18O6', 342.2, 'C', '4_129', 2902, '', '', '3', 1, NULL, NULL),
(11221, 'Maximaisoflavone G', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[c:3]4[cH:2]o[c:9]3[cH:8][c:7](O)[cH:6][cH:5][c:10]3[c:4]4=O', 'COc2cc1OCOc1cc2c4coc3cc(O)ccc3c4=O', '[CH3:101]O[c:153]2[cH:96][c:148]1O[CH2:9999]O[c:140]1[cH:111][c:113]2[c:122]4[cH:154]o[c:158]3[cH:102][c:163](O)[cH:115][cH:127][c:117]3[c:174]4=O', '23 26 C:102001 20.45 -7.37 O 15.59 -11.58 O 10.76 -7.37 C:6 11.97 -9.48 C:5 13.18 -10.18 C:2 16.81 -8.08 C:103 20.45 -10.18 C:106 18.02 -11.58 C:8 13.18 -7.37 C:104001 20.92 -13.79 O 19.23 -8.08 O 21.49 -12.51 O 19.53 -13.65 O 15.59 -7.37 C:7 11.97 -8.08 C:104 20.45 -11.58 C:105 19.23 -12.28 C:102 19.23 -9.48 C:101 18.02 -10.18 C:3 16.81 -9.48 C:4 15.59 -10.18 C:9 14.39 -8.08 C:10 14.39 -9.48 1 11 1 2 21 2 3 15 1 4 5 1 4 15 2 5 23 2 6 14 1 6 20 2 7 16 1 7 18 2 8 17 1 8 19 2 9 15 1 9 22 2 10 12 1 10 13 1 11 18 1 12 16 1 13 17 1 14 22 1 16 17 2 18 19 1 19 20 1 20 21 1 21 23 1 22 23 1', '23 26 C 20.45 -7.37 O 15.59 -11.58 O 10.76 -7.37 C 11.97 -9.48 C 13.18 -10.18 C 16.81 -8.08 C 20.45 -10.18 C 18.02 -11.58 C 13.18 -7.37 C 20.92 -13.79 O 19.23 -8.08 O 21.49 -12.51 O 19.53 -13.65 O 15.59 -7.37 C 11.97 -8.08 C 20.45 -11.58 C 19.23 -12.28 C 19.23 -9.48 C 18.02 -10.18 C 16.81 -9.48 C 15.59 -10.18 C 14.39 -8.08 C 14.39 -9.48 1 11 1 2 21 2 3 15 1 4 5 1 4 15 2 5 23 2 6 14 1 6 20 2 7 16 1 7 18 2 8 17 1 8 19 2 9 15 1 9 22 2 10 12 1 10 13 1 11 18 1 12 16 1 13 17 1 14 22 1 16 17 2 18 19 1 19 20 1 20 21 1 21 23 1 22 23 1', '23 26 C:101 20.45 -7.37 O 15.59 -11.58 O 10.76 -7.37 C:115 11.97 -9.48 C:127 13.18 -10.18 C:154 16.81 -8.08 C:96 20.45 -10.18 C:111 18.02 -11.58 C:102 13.18 -7.37 C 20.92 -13.79 O 19.23 -8.08 O 21.49 -12.51 O 19.53 -13.65 O 15.59 -7.37 C:163 11.97 -8.08 C:148 20.45 -11.58 C:140 19.23 -12.28 C:153 19.23 -9.48 C:113 18.02 -10.18 C:122 16.81 -9.48 C:174 15.59 -10.18 C:158 14.39 -8.08 C:117 14.39 -9.48 1 11 1 2 21 2 3 15 1 4 5 1 4 15 2 5 23 2 6 14 1 6 20 2 7 16 1 7 18 2 8 17 1 8 19 2 9 15 1 9 22 2 10 12 1 10 13 1 11 18 1 12 16 1 13 17 1 14 22 1 16 17 2 18 19 1 19 20 1 20 21 1 21 23 1 22 23 1', 'C17H12O6', 312.178, 'D', '4_124', 2918, '', '', '3', 1, NULL, NULL),
(11222, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[c:3]([c:101]2[cH:106][c:105]1O[CH2:104001]O[c:104]1[cH:103][c:102]2O[CH3:102001])[cH:2]o[c:9]3[cH:8]4', 'COc4ccc3c(=O)c(c2cc1OCOc1cc2OC)coc3c4', '[CH3:56]O[c:164]4[cH:114][cH:127][c:118]3[c:9999](=O)[c:122]([c:113]2[cH:111][c:141]1O[CH2:101]O[c:148]1[cH:96][c:153]2O[CH3:57])[cH:154]o[c:158]3[cH:101]4', '24 27 C:7001 10.75 -6.69 C:102001 20.44 -8.09 O 15.58 -12.30 C:6 11.96 -10.20 C:5 13.17 -10.90 C:2 16.80 -8.80 C:103 20.44 -10.90 C:106 18.01 -12.30 C:8 13.17 -8.09 C:104001 20.91 -14.51 O 10.75 -8.09 O 19.22 -8.80 O 21.48 -13.23 O 19.52 -14.37 O 15.58 -8.09 C:7 11.96 -8.80 C:102 19.22 -10.20 C:104 20.44 -12.30 C:105 19.22 -13.00 C:101 18.01 -10.90 C:3 16.80 -10.20 C:4 15.58 -10.90 C:9 14.38 -8.80 C:10 14.38 -10.20 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 24 2 6 15 1 6 21 2 7 17 2 7 18 1 8 19 1 8 20 2 9 16 1 9 23 2 10 13 1 10 14 1 11 16 1 12 17 1 13 18 1 14 19 1 15 23 1 17 20 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 1', '24 27 C 10.75 -6.69 C 20.44 -8.09 O 15.58 -12.30 C 11.96 -10.20 C 13.17 -10.90 C 16.80 -8.80 C 20.44 -10.90 C 18.01 -12.30 C 13.17 -8.09 C 20.91 -14.51 O 10.75 -8.09 O 19.22 -8.80 O 21.48 -13.23 O 19.52 -14.37 O 15.58 -8.09 C 11.96 -8.80 C 19.22 -10.20 C 20.44 -12.30 C 19.22 -13.00 C 18.01 -10.90 C 16.80 -10.20 C 15.58 -10.90 C 14.38 -8.80 C 14.38 -10.20 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 24 2 6 15 1 6 21 2 7 17 2 7 18 1 8 19 1 8 20 2 9 16 1 9 23 2 10 13 1 10 14 1 11 16 1 12 17 1 13 18 1 14 19 1 15 23 1 17 20 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 1', '24 27 C:56 10.75 -6.69 C:57 20.44 -8.09 O 15.58 -12.30 C:114 11.96 -10.20 C:127 13.17 -10.90 C:154 16.80 -8.80 C:96 20.44 -10.90 C:111 18.01 -12.30 C:101 13.17 -8.09 C:101 20.91 -14.51 O 10.75 -8.09 O 19.22 -8.80 O 21.48 -13.23 O 19.52 -14.37 O 15.58 -8.09 C:164 11.96 -8.80 C:153 19.22 -10.20 C:148 20.44 -12.30 C:141 19.22 -13.00 C:113 18.01 -10.90 C:122 16.80 -10.20 C 15.58 -10.90 C:158 14.38 -8.80 C:118 14.38 -10.20 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 24 2 6 15 1 6 21 2 7 17 2 7 18 1 8 19 1 8 20 2 9 16 1 9 23 2 10 13 1 10 14 1 11 16 1 12 17 1 13 18 1 14 19 1 15 23 1 17 20 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 1', 'C18H14O6', 326.189, 'D', '4_127', 2918, '', '', '3', 1, NULL, NULL),
(11223, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]1[cH:6][cH:5][c:10]2[c:4]3=O)[cH:102][c:103]4O[CH3:103001]', 'COc4ccc(c3coc2c1C=CC(C)(C)Oc1ccc2c3=O)cc4OC', '[CH3:9999]O[c:149]4[cH:111][cH:121][c:124]([c:124]3[cH:152]o[c:152]2[c:109]1[CH:115]=[CH:130][C:78]([CH3:28])([CH3:28])O[c:157]1[cH:115][cH:126][c:118]2[c:176]3=O)[cH:113][c:149]4O[CH3:9999]', '27 30 C:104001 21.58 -15.16 C:103001 22.79 -11.64 C:8005 9.44 -8.15 C:8004 10.66 -6.05 O 15.51 -13.04 C:8001 13.08 -7.45 C:8002 11.87 -6.75 C:106 17.94 -13.04 C:105 19.15 -13.74 C:6 11.87 -10.94 C:5 13.08 -11.64 C:2 16.73 -9.55 C:102 19.15 -10.94 O 21.58 -13.74 O 21.58 -10.94 O 10.66 -8.85 O 15.51 -8.85 C:101 17.94 -11.64 C:104 20.37 -13.04 C:7 11.87 -9.55 C:103 20.37 -11.64 C:8 13.08 -8.85 C:3 16.73 -10.94 C:4 15.51 -11.64 C:10 14.30 -10.94 C:9 14.30 -9.55 C:8003 10.66 -7.45 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 22 1 7 27 1 8 9 1 8 18 2 9 19 2 10 11 1 10 20 2 11 25 2 12 17 1 12 23 2 13 18 1 13 21 2 14 19 1 15 21 1 16 20 1 16 27 1 17 26 1 18 23 1 19 21 1 20 22 1 22 26 2 23 24 1 24 25 1 25 26 1', '27 30 C 21.58 -15.16 C 22.79 -11.64 C 9.44 -8.15 C 10.66 -6.05 O 15.51 -13.04 C 13.08 -7.45 C 11.87 -6.75 C 17.94 -13.04 C 19.15 -13.74 C 11.87 -10.94 C 13.08 -11.64 C 16.73 -9.55 C 19.15 -10.94 O 21.58 -13.74 O 21.58 -10.94 O 10.66 -8.85 O 15.51 -8.85 C 17.94 -11.64 C 20.37 -13.04 C 11.87 -9.55 C 20.37 -11.64 C 13.08 -8.85 C 16.73 -10.94 C 15.51 -11.64 C 14.30 -10.94 C 14.30 -9.55 C 10.66 -7.45 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 22 1 7 27 1 8 9 1 8 18 2 9 19 2 10 11 1 10 20 2 11 25 2 12 17 1 12 23 2 13 18 1 13 21 2 14 19 1 15 21 1 16 20 1 16 27 1 17 26 1 18 23 1 19 21 1 20 22 1 22 26 2 23 24 1 24 25 1 25 26 1', '27 30 C 21.58 -15.16 C 22.79 -11.64 C:28 9.44 -8.15 C:28 10.66 -6.05 O 15.51 -13.04 C:115 13.08 -7.45 C:130 11.87 -6.75 C:121 17.94 -13.04 C:111 19.15 -13.74 C:115 11.87 -10.94 C:126 13.08 -11.64 C:152 16.73 -9.55 C:113 19.15 -10.94 O 21.58 -13.74 O 21.58 -10.94 O 10.66 -8.85 O 15.51 -8.85 C:124 17.94 -11.64 C:149 20.37 -13.04 C:157 11.87 -9.55 C:149 20.37 -11.64 C:109 13.08 -8.85 C:124 16.73 -10.94 C:176 15.51 -11.64 C:118 14.30 -10.94 C:152 14.30 -9.55 C:78 10.66 -7.45 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 22 1 7 27 1 8 9 1 8 18 2 9 19 2 10 11 1 10 20 2 11 25 2 12 17 1 12 23 2 13 18 1 13 21 2 14 19 1 15 21 1 16 20 1 16 27 1 17 26 1 18 23 1 19 21 1 20 22 1 22 26 2 23 24 1 24 25 1 25 26 1', 'C22H20O5', 364.232, 'C', '4_122', 2909, '', '', '3', 1, NULL, NULL),
(11224, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:8005][C:8003]4([CH3:8004])[CH:8002]=[CH:8001][c:8]2[c:7]([cH:6][cH:5][c:10]3[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:2]o[c:9]23)O4', 'CC4(C)C=Cc2c(ccc3c(=O)c(c1ccccc1)coc23)O4', '[CH3:28][C:78]4([CH3:28])[CH:130]=[CH:115][c:109]2[c:157]([cH:115][cH:126][c:118]3[c:175](=O)[c:125]([c:132]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[cH:152]o[c:152]23)O4', '23 26 C:8005 11.89 -6.72 C:8004 10.67 -8.82 O 16.72 -13.72 C:8001 14.31 -8.12 C:8002 13.10 -7.42 C:104 21.59 -13.72 C:105 20.37 -14.42 C:103 21.59 -12.32 C:106 19.16 -13.72 C:102 20.37 -11.62 C:6 13.10 -11.62 C:5 14.31 -12.32 C:2 17.94 -10.22 O 11.89 -9.52 O 16.72 -9.52 C:101 19.16 -12.32 C:7 13.10 -10.22 C:8 14.31 -9.52 C:3 17.94 -11.62 C:4 16.72 -12.32 C:10 15.52 -11.62 C:9 15.52 -10.22 C:8003 11.89 -8.12 1 23 1 2 23 1 3 20 2 4 5 2 4 18 1 5 23 1 6 7 2 6 8 1 7 9 1 8 10 2 9 16 2 10 16 1 11 12 1 11 17 2 12 21 2 13 15 1 13 19 2 14 17 1 14 23 1 15 22 1 16 19 1 17 18 1 18 22 2 19 20 1 20 21 1 21 22 1', '23 26 C 11.89 -6.72 C 10.67 -8.82 O 16.72 -13.72 C 14.31 -8.12 C 13.10 -7.42 C 21.59 -13.72 C 20.37 -14.42 C 21.59 -12.32 C 19.16 -13.72 C 20.37 -11.62 C 13.10 -11.62 C 14.31 -12.32 C 17.94 -10.22 O 11.89 -9.52 O 16.72 -9.52 C 19.16 -12.32 C 13.10 -10.22 C 14.31 -9.52 C 17.94 -11.62 C 16.72 -12.32 C 15.52 -11.62 C 15.52 -10.22 C 11.89 -8.12 1 23 1 2 23 1 3 20 2 4 5 2 4 18 1 5 23 1 6 7 2 6 8 1 7 9 1 8 10 2 9 16 2 10 16 1 11 12 1 11 17 2 12 21 2 13 15 1 13 19 2 14 17 1 14 23 1 15 22 1 16 19 1 17 18 1 18 22 2 19 20 1 20 21 1 21 22 1', '23 26 C:28 11.89 -6.72 C:28 10.67 -8.82 O 16.72 -13.72 C:115 14.31 -8.12 C:130 13.10 -7.42 C:128 21.59 -13.72 C:129 20.37 -14.42 C:129 21.59 -12.32 C:128 19.16 -13.72 C:128 20.37 -11.62 C:115 13.10 -11.62 C:126 14.31 -12.32 C:152 17.94 -10.22 O 11.89 -9.52 O 16.72 -9.52 C:132 19.16 -12.32 C:157 13.10 -10.22 C:109 14.31 -9.52 C:125 17.94 -11.62 C:175 16.72 -12.32 C:118 15.52 -11.62 C:152 15.52 -10.22 C:78 11.89 -8.12 1 23 1 2 23 1 3 20 2 4 5 2 4 18 1 5 23 1 6 7 2 6 8 1 7 9 1 8 10 2 9 16 2 10 16 1 11 12 1 11 17 2 12 21 2 13 15 1 13 19 2 14 17 1 14 23 1 15 22 1 16 19 1 17 18 1 18 22 2 19 20 1 20 21 1 21 22 1', 'C20H16O3', 304.212, 'C', '4_46', 2909, '', '', '3', 1, NULL, NULL),
(11225, 'Calopogonium isoflavone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][cH:102][c:101]([c:3]3[cH:2]o[c:9]2[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]1[cH:6][cH:5][c:10]2[c:4]3=O)[cH:106][cH:105]4', 'COc4ccc(c3coc2c1C=CC(C)(C)Oc1ccc2c3=O)cc4', '[CH3:55]O[c:160]4[cH:114][cH:130][c:124]([c:125]3[cH:152]o[c:153]2[c:109]1[CH:115]=[CH:130][C:78]([CH3:18])([CH3:18])O[c:157]1[cH:115][cH:127][c:118]2[c:176]3=O)[cH:130][cH:114]4', '25 28 C:104001 22.19 -15.13 C:8004 10.05 -8.15 C:8005 11.26 -6.05 O 16.11 -13.05 C:8001 13.69 -7.45 C:8002 12.48 -6.75 C:103 20.97 -11.65 C:105 19.75 -13.75 C:102 19.75 -10.95 C:106 18.54 -13.05 C:6 12.48 -10.95 C:5 13.69 -11.65 C:2 17.33 -9.55 O 22.19 -13.74 O 11.27 -8.85 O 16.11 -8.85 C:104 20.97 -13.05 C:101 18.54 -11.65 C:7 12.48 -9.55 C:8 13.69 -8.85 C:3 17.33 -10.95 C:4 16.11 -11.65 C:10 14.90 -10.95 C:9 14.90 -9.55 C:8003 11.26 -7.45 1 14 1 2 25 1 3 25 1 4 22 2 5 6 2 5 20 1 6 25 1 7 9 2 7 17 1 8 10 1 8 17 2 9 18 1 10 18 2 11 12 1 11 19 2 12 23 2 13 16 1 13 21 2 14 17 1 15 19 1 15 25 1 16 24 1 18 21 1 19 20 1 20 24 2 21 22 1 22 23 1 23 24 1', '25 28 C 22.19 -15.13 C 10.05 -8.15 C 11.26 -6.05 O 16.11 -13.05 C 13.69 -7.45 C 12.48 -6.75 C 20.97 -11.65 C 19.75 -13.75 C 19.75 -10.95 C 18.54 -13.05 C 12.48 -10.95 C 13.69 -11.65 C 17.33 -9.55 O 22.19 -13.74 O 11.27 -8.85 O 16.11 -8.85 C 20.97 -13.05 C 18.54 -11.65 C 12.48 -9.55 C 13.69 -8.85 C 17.33 -10.95 C 16.11 -11.65 C 14.90 -10.95 C 14.90 -9.55 C 11.26 -7.45 1 14 1 2 25 1 3 25 1 4 22 2 5 6 2 5 20 1 6 25 1 7 9 2 7 17 1 8 10 1 8 17 2 9 18 1 10 18 2 11 12 1 11 19 2 12 23 2 13 16 1 13 21 2 14 17 1 15 19 1 15 25 1 16 24 1 18 21 1 19 20 1 20 24 2 21 22 1 22 23 1 23 24 1', '25 28 C:55 22.19 -15.13 C:18 10.05 -8.15 C:18 11.26 -6.05 O 16.11 -13.05 C:115 13.69 -7.45 C:130 12.48 -6.75 C:114 20.97 -11.65 C:114 19.75 -13.75 C:130 19.75 -10.95 C:130 18.54 -13.05 C:115 12.48 -10.95 C:127 13.69 -11.65 C:152 17.33 -9.55 O 22.19 -13.74 O 11.27 -8.85 O 16.11 -8.85 C:160 20.97 -13.05 C:124 18.54 -11.65 C:157 12.48 -9.55 C:109 13.69 -8.85 C:125 17.33 -10.95 C:176 16.11 -11.65 C:118 14.90 -10.95 C:153 14.90 -9.55 C:78 11.26 -7.45 1 14 1 2 25 1 3 25 1 4 22 2 5 6 2 5 20 1 6 25 1 7 9 2 7 17 1 8 10 1 8 17 2 9 18 1 10 18 2 11 12 1 11 19 2 12 23 2 13 16 1 13 21 2 14 17 1 15 19 1 15 25 1 16 24 1 18 21 1 19 20 1 20 24 2 21 22 1 22 23 1 23 24 1', 'C21H18O4', 334.222, 'C', '4_90', 2909, '', '', '3', 1, NULL, NULL),
(11226, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[c:8]1[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]1[cH:6][c:5](O)[c:10]2[c:4]3=O)[cH:102][cH:103]4', 'COc4ccc(c3coc2c1C=CC(C)(C)Oc1cc(O)c2c3=O)cc4', '[CH3:55]O[c:160]4[cH:114][cH:130][c:123]([c:123]3[cH:152]o[c:152]2[c:101]1[CH:114]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:162]1[cH:100][c:159](O)[c:106]2[c:181]3=O)[cH:130][cH:114]4', '26 29 C:104001 22.19 -15.14 C:8005 11.27 -6.05 C:8004 10.05 -8.15 O 16.11 -13.05 O 13.69 -13.05 C:8001 13.69 -7.45 C:8002 12.48 -6.75 C:105 19.75 -13.75 C:103 20.97 -11.65 C:106 18.54 -13.05 C:102 19.75 -10.95 C:2 17.33 -9.55 C:6 12.48 -10.95 O 22.19 -13.75 O 11.27 -8.85 O 16.11 -8.85 C:104 20.97 -13.05 C:5 13.69 -11.65 C:101 18.54 -11.65 C:7 12.48 -9.55 C:8 13.69 -8.85 C:3 17.33 -10.95 C:4 16.11 -11.65 C:9 14.89 -9.55 C:10 14.89 -10.95 C:8003 11.27 -7.45 1 14 1 2 26 1 3 26 1 4 23 2 5 18 1 6 7 2 6 21 1 7 26 1 8 10 1 8 17 2 9 11 2 9 17 1 10 19 2 11 19 1 12 16 1 12 22 2 13 18 1 13 20 2 14 17 1 15 20 1 15 26 1 16 24 1 18 25 2 19 22 1 20 21 1 21 24 2 22 23 1 23 25 1 24 25 1', '26 29 C 22.19 -15.14 C 11.27 -6.05 C 10.05 -8.15 O 16.11 -13.05 O 13.69 -13.05 C 13.69 -7.45 C 12.48 -6.75 C 19.75 -13.75 C 20.97 -11.65 C 18.54 -13.05 C 19.75 -10.95 C 17.33 -9.55 C 12.48 -10.95 O 22.19 -13.75 O 11.27 -8.85 O 16.11 -8.85 C 20.97 -13.05 C 13.69 -11.65 C 18.54 -11.65 C 12.48 -9.55 C 13.69 -8.85 C 17.33 -10.95 C 16.11 -11.65 C 14.89 -9.55 C 14.89 -10.95 C 11.27 -7.45 1 14 1 2 26 1 3 26 1 4 23 2 5 18 1 6 7 2 6 21 1 7 26 1 8 10 1 8 17 2 9 11 2 9 17 1 10 19 2 11 19 1 12 16 1 12 22 2 13 18 1 13 20 2 14 17 1 15 20 1 15 26 1 16 24 1 18 25 2 19 22 1 20 21 1 21 24 2 22 23 1 23 25 1 24 25 1', '26 29 C:55 22.19 -15.14 C:28 11.27 -6.05 C:28 10.05 -8.15 O 16.11 -13.05 O 13.69 -13.05 C:114 13.69 -7.45 C:127 12.48 -6.75 C:114 19.75 -13.75 C:114 20.97 -11.65 C:130 18.54 -13.05 C:130 19.75 -10.95 C:152 17.33 -9.55 C:100 12.48 -10.95 O 22.19 -13.75 O 11.27 -8.85 O 16.11 -8.85 C:160 20.97 -13.05 C:159 13.69 -11.65 C:123 18.54 -11.65 C:162 12.48 -9.55 C:101 13.69 -8.85 C:123 17.33 -10.95 C:181 16.11 -11.65 C:152 14.89 -9.55 C:106 14.89 -10.95 C:78 11.27 -7.45 1 14 1 2 26 1 3 26 1 4 23 2 5 18 1 6 7 2 6 21 1 7 26 1 8 10 1 8 17 2 9 11 2 9 17 1 10 19 2 11 19 1 12 16 1 12 22 2 13 18 1 13 20 2 14 17 1 15 20 1 15 26 1 16 24 1 18 25 2 19 22 1 20 21 1 21 24 2 22 23 1 23 25 1 24 25 1', 'C21H18O5', 350.222, 'C', '4_109', 2909, '', '', '3', 1, NULL, NULL),
(11227, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][cH:102][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[C:6003]([CH3:6004])([CH3:6005])[CH:6002]=[CH:6001][c:6]1[cH:5][c:10]2[c:4]3=O)[cH:106][cH:105]4', 'COc4ccc(c3coc2cc1OC(C)(C)C=Cc1cc2c3=O)cc4', '[CH3:55]O[c:159]4[cH:114][cH:130][c:124]([c:124]3[cH:152]o[c:157]2[cH:104][c:158]1O[C:78]([CH3:28])([CH3:28])[CH:132]=[CH:121][c:120]1[cH:123][c:118]2[c:175]3=O)[cH:130][cH:114]4', '25 28 C:104001 22.79 -14.08 C:6004 10.67 -7.08 C:6005 9.46 -9.18 O 16.73 -11.98 C:6001 11.88 -10.58 C:6002 10.67 -9.88 C:103 21.58 -10.58 C:105 20.37 -12.68 C:102 20.37 -9.88 C:106 19.16 -11.98 C:2 17.95 -8.48 C:5 14.31 -10.58 C:8 14.31 -7.78 O 22.80 -12.68 O 11.88 -7.78 O 16.73 -7.78 C:104 21.58 -11.98 C:6 13.10 -9.88 C:101 19.16 -10.58 C:7 13.10 -8.48 C:3 17.95 -9.88 C:4 16.73 -10.58 C:9 15.52 -8.48 C:10 15.52 -9.88 C:6003 10.67 -8.48 1 14 1 2 25 1 3 25 1 4 22 2 5 6 2 5 18 1 6 25 1 7 9 2 7 17 1 8 10 1 8 17 2 9 19 1 10 19 2 11 16 1 11 21 2 12 18 1 12 24 2 13 20 1 13 23 2 14 17 1 15 20 1 15 25 1 16 23 1 18 20 2 19 21 1 21 22 1 22 24 1 23 24 1', '25 28 C 22.79 -14.08 C 10.67 -7.08 C 9.46 -9.18 O 16.73 -11.98 C 11.88 -10.58 C 10.67 -9.88 C 21.58 -10.58 C 20.37 -12.68 C 20.37 -9.88 C 19.16 -11.98 C 17.95 -8.48 C 14.31 -10.58 C 14.31 -7.78 O 22.80 -12.68 O 11.88 -7.78 O 16.73 -7.78 C 21.58 -11.98 C 13.10 -9.88 C 19.16 -10.58 C 13.10 -8.48 C 17.95 -9.88 C 16.73 -10.58 C 15.52 -8.48 C 15.52 -9.88 C 10.67 -8.48 1 14 1 2 25 1 3 25 1 4 22 2 5 6 2 5 18 1 6 25 1 7 9 2 7 17 1 8 10 1 8 17 2 9 19 1 10 19 2 11 16 1 11 21 2 12 18 1 12 24 2 13 20 1 13 23 2 14 17 1 15 20 1 15 25 1 16 23 1 18 20 2 19 21 1 21 22 1 22 24 1 23 24 1', '25 28 C:55 22.79 -14.08 C:28 10.67 -7.08 C:28 9.46 -9.18 O 16.73 -11.98 C:121 11.88 -10.58 C:132 10.67 -9.88 C:114 21.58 -10.58 C:114 20.37 -12.68 C:130 20.37 -9.88 C:130 19.16 -11.98 C:152 17.95 -8.48 C:123 14.31 -10.58 C:104 14.31 -7.78 O 22.80 -12.68 O 11.88 -7.78 O 16.73 -7.78 C:159 21.58 -11.98 C:120 13.10 -9.88 C:124 19.16 -10.58 C:158 13.10 -8.48 C:124 17.95 -9.88 C:175 16.73 -10.58 C:157 15.52 -8.48 C:118 15.52 -9.88 C:78 10.67 -8.48 1 14 1 2 25 1 3 25 1 4 22 2 5 6 2 5 18 1 6 25 1 7 9 2 7 17 1 8 10 1 8 17 2 9 19 1 10 19 2 11 16 1 11 21 2 12 18 1 12 24 2 13 20 1 13 23 2 14 17 1 15 20 1 15 25 1 16 23 1 18 20 2 19 21 1 21 22 1 22 24 1 23 24 1', 'C21H18O4', 334.222, 'C', '4_86', 2909, '', '', '3', 1, NULL, NULL),
(11228, 'Vestitol', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@H:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[CH2:4]2)[c:102](O)[cH:103]3', 'COc3ccc([C@H]2COc1cc(O)ccc1C2)c(O)c3', '[CH3:55]O[c:159]3[cH:104][cH:128][c:120]([C@H:31]2[CH2:69]O[c:155]1[cH:103][c:157](O)[cH:108][cH:130][c:113]1[CH2:30]2)[c:156](O)[cH:101]3', '20 22 C:104001 21.56 -13.74 O 10.65 -7.44 O 19.14 -8.14 C:6 11.86 -9.54 C:105 19.14 -12.34 C:5 13.07 -10.24 C:106 17.93 -11.64 C:103 20.35 -10.24 C:8 13.07 -7.44 C:2 16.71 -8.14 C:4 15.49 -10.24 O 21.56 -12.34 O 15.49 -7.44 C:7 11.86 -8.14 C:102 19.14 -9.54 C:104 20.35 -11.64 C:10 14.28 -9.54 C:9 14.28 -8.14 C:101 17.93 -10.24 C:3 16.71 -9.54 1 12 1 2 14 1 3 15 1 4 6 1 4 14 2 5 7 1 5 16 2 6 17 2 7 19 2 8 15 2 8 16 1 9 14 1 9 18 2 10 13 1 10 20 1 11 17 1 11 20 1 12 16 1 13 18 1 15 19 1 17 18 1 20 19 -2', '20 22 C 21.56 -13.74 O 10.65 -7.44 O 19.14 -8.14 C 11.86 -9.54 C 19.14 -12.34 C 13.07 -10.24 C 17.93 -11.64 C 20.35 -10.24 C 13.07 -7.44 C 16.71 -8.14 C 15.49 -10.24 O 21.56 -12.34 O 15.49 -7.44 C 11.86 -8.14 C 19.14 -9.54 C 20.35 -11.64 C 14.28 -9.54 C 14.28 -8.14 C 17.93 -10.24 C 16.71 -9.54 1 12 1 2 14 1 3 15 1 4 6 1 4 14 2 5 7 1 5 16 2 6 17 2 7 19 2 8 15 2 8 16 1 9 14 1 9 18 2 10 13 1 10 20 1 11 17 1 11 20 1 12 16 1 13 18 1 15 19 1 17 18 1 20 19 -2', '20 22 C:55 21.56 -13.74 O 10.65 -7.44 O 19.14 -8.14 C:108 11.86 -9.54 C:104 19.14 -12.34 C:130 13.07 -10.24 C:128 17.93 -11.64 C:101 20.35 -10.24 C:103 13.07 -7.44 C:69 16.71 -8.14 C:30 15.49 -10.24 O 21.56 -12.34 O 15.49 -7.44 C:157 11.86 -8.14 C:156 19.14 -9.54 C:159 20.35 -11.64 C:113 14.28 -9.54 C:155 14.28 -8.14 C:120 17.93 -10.24 C:31 16.71 -9.54 1 12 1 2 14 1 3 15 1 4 6 1 4 14 2 5 7 1 5 16 2 6 17 2 7 19 2 8 15 2 8 16 1 9 14 1 9 18 2 10 13 1 10 20 1 11 17 1 11 20 1 12 16 1 13 18 1 15 19 1 17 18 1 20 19 -2', 'C16H16O4', 272.169, 'D', '4_12', 2928, '', '', '3', 1, NULL, NULL),
(11229, 'Mucronulatol', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@H:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[CH2:4]2)[c:102](O[CH3:102001])[c:103]3O', 'COc3ccc([C@H]2COc1cc(O)ccc1C2)c(OC)c3O', '[CH3:60]O[c:148]3[cH:108][cH:127][c:116]([C@H:31]2[CH2:70]O[c:155]1[cH:103][c:157](O)[cH:108][cH:130][c:113]1[CH2:31]2)[c:146](O[CH3:56])[c:139]3O', '22 24 C:104001 21.57 -13.75 C:102001 20.37 -7.46 O 10.66 -7.44 O 21.58 -9.55 C:6 11.87 -9.55 C:5 13.08 -10.25 C:105 19.15 -12.35 C:106 17.94 -11.65 C:8 13.08 -7.45 C:2 16.72 -8.15 C:4 15.50 -10.25 O 21.57 -12.35 O 19.15 -8.16 O 15.50 -7.45 C:7 11.87 -8.15 C:10 14.29 -9.55 C:103 20.36 -10.25 C:104 20.36 -11.65 C:9 14.29 -8.15 C:101 17.94 -10.25 C:102 19.15 -9.55 C:3 16.72 -9.55 1 12 1 2 13 1 3 15 1 4 17 1 5 6 1 5 15 2 6 16 2 7 8 1 7 18 2 8 20 2 9 15 1 9 19 2 10 14 1 10 22 1 11 16 1 11 22 1 12 18 1 13 21 1 14 19 1 16 19 1 17 18 1 17 21 2 20 21 1 22 20 -2', '22 24 C 21.57 -13.75 C 20.37 -7.46 O 10.66 -7.44 O 21.58 -9.55 C 11.87 -9.55 C 13.08 -10.25 C 19.15 -12.35 C 17.94 -11.65 C 13.08 -7.45 C 16.72 -8.15 C 15.50 -10.25 O 21.57 -12.35 O 19.15 -8.16 O 15.50 -7.45 C 11.87 -8.15 C 14.29 -9.55 C 20.36 -10.25 C 20.36 -11.65 C 14.29 -8.15 C 17.94 -10.25 C 19.15 -9.55 C 16.72 -9.55 1 12 1 2 13 1 3 15 1 4 17 1 5 6 1 5 15 2 6 16 2 7 8 1 7 18 2 8 20 2 9 15 1 9 19 2 10 14 1 10 22 1 11 16 1 11 22 1 12 18 1 13 21 1 14 19 1 16 19 1 17 18 1 17 21 2 20 21 1 22 20 -2', '22 24 C:60 21.57 -13.75 C:56 20.37 -7.46 O 10.66 -7.44 O 21.58 -9.55 C:108 11.87 -9.55 C:130 13.08 -10.25 C:108 19.15 -12.35 C:127 17.94 -11.65 C:103 13.08 -7.45 C:70 16.72 -8.15 C:31 15.50 -10.25 O 21.57 -12.35 O 19.15 -8.16 O 15.50 -7.45 C:157 11.87 -8.15 C:113 14.29 -9.55 C:139 20.36 -10.25 C:148 20.36 -11.65 C:155 14.29 -8.15 C:116 17.94 -10.25 C:146 19.15 -9.55 C:31 16.72 -9.55 1 12 1 2 13 1 3 15 1 4 17 1 5 6 1 5 15 2 6 16 2 7 8 1 7 18 2 8 20 2 9 15 1 9 19 2 10 14 1 10 22 1 11 16 1 11 22 1 12 18 1 13 21 1 14 19 1 16 19 1 17 18 1 17 21 2 20 21 1 22 20 -2', 'C17H18O5', 302.179, 'D', '4_13', 2928, '', '', '3', 1, NULL, NULL),
(11230, '(-)-4-O-Methylglabridin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([C@H:3]3[CH2:2]O[c:9]2[c:8]1[CH:204]=[CH:203][C:202]([CH3:206])([CH3:205])O[c:7]1[cH:6][cH:5][c:10]2[C:4]3=O)[c:102](O)[cH:103]4', 'COc4ccc([C@H]3COc2c1C=CC(C)(C)Oc1ccc2C3=O)c(O)c4', '[CH3:55]O[c:152]4[cH:109][cH:129][c:120]([C@H:32]3[CH2:70]O[c:154]2[c:110]1[CH:117]=[CH:128][C:76]([CH3:28])([CH3:28])O[c:150]1[cH:103][cH:129][c:114]2[C:31]3=O)[c:150](O)[cH:106]4', '26 29 C:104001 22.23 -15.14 C:206 10.07 -7.70 C:205 11.07 -6.01 O 16.27 -12.94 O 19.86 -9.46 C:204 13.82 -7.36 C:203 12.59 -6.66 C:105 19.86 -13.70 C:6 12.59 -10.87 C:5 13.82 -11.56 C:106 18.67 -12.94 C:103 21.08 -11.56 C:2 17.49 -9.46 O 22.23 -13.70 O 16.27 -8.75 O 11.41 -8.75 C:4 16.27 -11.56 C:102 19.86 -10.87 C:104 21.08 -13.00 C:8 13.82 -8.75 C:7 12.59 -9.46 C:10 15.03 -10.87 C:101 18.67 -11.56 C:9 15.03 -9.46 C:3 17.49 -10.87 C:202 11.41 -7.36 1 14 1 2 26 1 3 26 1 4 17 2 5 18 1 6 7 2 6 20 1 7 26 1 8 11 1 8 19 2 9 10 2 9 21 1 10 22 1 11 23 2 12 18 2 12 19 1 13 15 1 13 25 1 14 19 1 15 24 1 16 21 1 16 26 1 17 22 1 17 25 1 18 23 1 20 21 2 20 24 1 22 24 2 25 23 -2', '26 29 C 22.23 -15.14 C 10.07 -7.70 C 11.07 -6.01 O 16.27 -12.94 O 19.86 -9.46 C 13.82 -7.36 C 12.59 -6.66 C 19.86 -13.70 C 12.59 -10.87 C 13.82 -11.56 C 18.67 -12.94 C 21.08 -11.56 C 17.49 -9.46 O 22.23 -13.70 O 16.27 -8.75 O 11.41 -8.75 C 16.27 -11.56 C 19.86 -10.87 C 21.08 -13.00 C 13.82 -8.75 C 12.59 -9.46 C 15.03 -10.87 C 18.67 -11.56 C 15.03 -9.46 C 17.49 -10.87 C 11.41 -7.36 1 14 1 2 26 1 3 26 1 4 17 2 5 18 1 6 7 2 6 20 1 7 26 1 8 11 1 8 19 2 9 10 2 9 21 1 10 22 1 11 23 2 12 18 2 12 19 1 13 15 1 13 25 1 14 19 1 15 24 1 16 21 1 16 26 1 17 22 1 17 25 1 18 23 1 20 21 2 20 24 1 22 24 2 25 23 -2', '26 29 C:55 22.23 -15.14 C:28 10.07 -7.70 C:28 11.07 -6.01 O 16.27 -12.94 O 19.86 -9.46 C:117 13.82 -7.36 C:128 12.59 -6.66 C:109 19.86 -13.70 C:103 12.59 -10.87 C:129 13.82 -11.56 C:129 18.67 -12.94 C:106 21.08 -11.56 C:70 17.49 -9.46 O 22.23 -13.70 O 16.27 -8.75 O 11.41 -8.75 C:31 16.27 -11.56 C:150 19.86 -10.87 C:152 21.08 -13.00 C:110 13.82 -8.75 C:150 12.59 -9.46 C:114 15.03 -10.87 C:120 18.67 -11.56 C:154 15.03 -9.46 C:32 17.49 -10.87 C:76 11.41 -7.36 1 14 1 2 26 1 3 26 1 4 17 2 5 18 1 6 7 2 6 20 1 7 26 1 8 11 1 8 19 2 9 10 2 9 21 1 10 22 1 11 23 2 12 18 2 12 19 1 13 15 1 13 25 1 14 19 1 15 24 1 16 21 1 16 26 1 17 22 1 17 25 1 18 23 1 20 21 2 20 24 1 22 24 2 25 23 -2', 'C21H20O5', 352.222, 'C', '4_14', 2929, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11231, 'Methylpreglabridin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@H:3]2[CH2:2]O[c:9]1[c:10]([cH:5][cH:6][c:7](O)[c:8]1[CH2:8001][CH:8002]=[C:8003]([CH3:8004])[CH3:8005])[CH2:4]2)[c:102](O)[cH:103]3', 'COc3ccc([C@H]2COc1c(ccc(O)c1CC=C(C)C)C2)c(O)c3', '[CH3:56]O[c:154]3[cH:108][cH:128][c:120]([C@H:32]2[CH2:70]O[c:154]1[c:114]([cH:128][cH:102][c:159](O)[c:114]1[CH2:23][CH:122]=[C:134]([CH3:18])[CH3:25])[CH2:31]2)[c:152](O)[cH:106]3', '25 27 C:104001 21.56 -15.82 C:8004 13.08 -5.32 C:8005 10.66 -5.32 O 10.66 -9.51 O 19.13 -10.22 C:8002 11.87 -7.42 C:6 11.87 -11.62 C:105 19.13 -14.42 C:5 13.08 -12.32 C:106 17.92 -13.72 C:103 20.35 -12.32 C:8001 13.08 -8.12 C:2 16.71 -10.22 C:4 15.50 -12.32 O 21.56 -14.42 O 15.50 -9.51 C:8003 11.87 -6.02 C:7 11.87 -10.22 C:102 19.13 -11.62 C:104 20.35 -13.72 C:10 14.29 -11.62 C:101 17.92 -12.32 C:8 13.08 -9.51 C:9 14.29 -10.22 C:3 16.71 -11.62 1 15 1 2 17 1 3 17 1 4 18 1 5 19 1 6 12 1 6 17 2 7 9 1 7 18 2 8 10 1 8 20 2 9 21 2 10 22 2 11 19 2 11 20 1 12 23 1 13 16 1 13 25 1 14 21 1 14 25 1 15 20 1 16 24 1 18 23 1 19 22 1 21 24 1 25 22 -2 23 24 2', '25 27 C 21.56 -15.82 C 13.08 -5.32 C 10.66 -5.32 O 10.66 -9.51 O 19.13 -10.22 C 11.87 -7.42 C 11.87 -11.62 C 19.13 -14.42 C 13.08 -12.32 C 17.92 -13.72 C 20.35 -12.32 C 13.08 -8.12 C 16.71 -10.22 C 15.50 -12.32 O 21.56 -14.42 O 15.50 -9.51 C 11.87 -6.02 C 11.87 -10.22 C 19.13 -11.62 C 20.35 -13.72 C 14.29 -11.62 C 17.92 -12.32 C 13.08 -9.51 C 14.29 -10.22 C 16.71 -11.62 1 15 1 2 17 1 3 17 1 4 18 1 5 19 1 6 12 1 6 17 2 7 9 1 7 18 2 8 10 1 8 20 2 9 21 2 10 22 2 11 19 2 11 20 1 12 23 1 13 16 1 13 25 1 14 21 1 14 25 1 15 20 1 16 24 1 18 23 1 19 22 1 21 24 1 25 22 -2 23 24 2', '25 27 C:56 21.56 -15.82 C:18 13.08 -5.32 C:25 10.66 -5.32 O 10.66 -9.51 O 19.13 -10.22 C:122 11.87 -7.42 C:102 11.87 -11.62 C:108 19.13 -14.42 C:128 13.08 -12.32 C:128 17.92 -13.72 C:106 20.35 -12.32 C:23 13.08 -8.12 C:70 16.71 -10.22 C:31 15.50 -12.32 O 21.56 -14.42 O 15.50 -9.51 C:134 11.87 -6.02 C:159 11.87 -10.22 C:152 19.13 -11.62 C:154 20.35 -13.72 C:114 14.29 -11.62 C:120 17.92 -12.32 C:114 13.08 -9.51 C:154 14.29 -10.22 C:32 16.71 -11.62 1 15 1 2 17 1 3 17 1 4 18 1 5 19 1 6 12 1 6 17 2 7 9 1 7 18 2 8 10 1 8 20 2 9 21 2 10 22 2 11 19 2 11 20 1 12 23 1 13 16 1 13 25 1 14 21 1 14 25 1 15 20 1 16 24 1 18 23 1 19 22 1 21 24 1 25 22 -2 23 24 2', 'C21H24O4', 340.222, 'C', '4_15', 2929, '', '', '3', 1, NULL, NULL),
(11232, 'Mucfonulatol', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[CH2:4][CH:3]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O[CH3:103001])[c:102]1O[CH3:102001])[CH2:2]O[c:9]2[cH:8]3', 'COc3ccc2CC(c1ccc(OC)c(OC)c1OC)COc2c3', '[CH3:55]O[c:159]3[cH:107][cH:130][c:114]2[CH2:31][CH:32]([c:127]1[cH:121][cH:107][c:153](O[CH3:61])[c:142](O[CH3:56])[c:152]1O[CH3:61])[CH2:70]O[c:155]2[cH:101]3', '24 26 C:7001 10.09 -6.71 C:104001 20.98 -14.42 C:103001 22.20 -10.91 C:102001 19.78 -8.11 C:6 11.30 -10.21 C:5 12.50 -10.91 C:105 18.57 -13.01 C:106 17.35 -12.31 C:8 12.50 -8.10 C:2 16.14 -8.81 C:4 14.92 -10.91 O 10.09 -8.10 O 20.98 -13.02 O 20.98 -10.21 O 18.57 -8.82 O 14.92 -8.10 C:7 11.30 -8.81 C:10 13.71 -10.21 C:104 19.78 -12.31 C:9 13.71 -8.81 C:101 17.35 -10.91 C:103 19.78 -10.91 C:102 18.57 -10.21 C:3 16.14 -10.21 1 12 1 2 13 1 3 14 1 4 15 1 5 6 1 5 17 2 6 18 2 7 8 1 7 19 2 8 21 2 9 17 1 9 20 2 10 16 1 10 24 1 11 18 1 11 24 1 12 17 1 13 19 1 14 22 1 15 23 1 16 20 1 18 20 1 19 22 1 21 23 1 21 24 1 22 23 2', '24 26 C 10.09 -6.71 C 20.98 -14.42 C 22.20 -10.91 C 19.78 -8.11 C 11.30 -10.21 C 12.50 -10.91 C 18.57 -13.01 C 17.35 -12.31 C 12.50 -8.10 C 16.14 -8.81 C 14.92 -10.91 O 10.09 -8.10 O 20.98 -13.02 O 20.98 -10.21 O 18.57 -8.82 O 14.92 -8.10 C 11.30 -8.81 C 13.71 -10.21 C 19.78 -12.31 C 13.71 -8.81 C 17.35 -10.91 C 19.78 -10.91 C 18.57 -10.21 C 16.14 -10.21 1 12 1 2 13 1 3 14 1 4 15 1 5 6 1 5 17 2 6 18 2 7 8 1 7 19 2 8 21 2 9 17 1 9 20 2 10 16 1 10 24 1 11 18 1 11 24 1 12 17 1 13 19 1 14 22 1 15 23 1 16 20 1 18 20 1 19 22 1 21 23 1 21 24 1 22 23 2', '24 26 C:55 10.09 -6.71 C:61 20.98 -14.42 C:56 22.20 -10.91 C:61 19.78 -8.11 C:107 11.30 -10.21 C:130 12.50 -10.91 C:107 18.57 -13.01 C:121 17.35 -12.31 C:101 12.50 -8.10 C:70 16.14 -8.81 C:31 14.92 -10.91 O 10.09 -8.10 O 20.98 -13.02 O 20.98 -10.21 O 18.57 -8.82 O 14.92 -8.10 C:159 11.30 -8.81 C:114 13.71 -10.21 C:153 19.78 -12.31 C:155 13.71 -8.81 C:127 17.35 -10.91 C:142 19.78 -10.91 C:152 18.57 -10.21 C:32 16.14 -10.21 1 12 1 2 13 1 3 14 1 4 15 1 5 6 1 5 17 2 6 18 2 7 8 1 7 19 2 8 21 2 9 17 1 9 20 2 10 16 1 10 24 1 11 18 1 11 24 1 12 17 1 13 19 1 14 22 1 15 23 1 16 20 1 18 20 1 19 22 1 21 23 1 21 24 1 22 23 2', 'C19H22O5', 330.2, 'C', '4_16', 2633, '', '', '3', 1, NULL, NULL),
(11233, 'Duartin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[c:10]([cH:5][cH:6][c:7](O)[c:8]1O[CH3:8001])[CH2:4]2)[c:102](O[CH3:102001])[c:103]3O', 'COc3ccc(C2COc1c(ccc(O)c1OC)C2)c(OC)c3O', '[CH3:61]O[c:146]3[cH:107][cH:117][c:127]([CH:31]2[CH2:70]O[c:147]1[c:115]([cH:124][cH:106][c:147](O)[c:135]1O[CH3:56])[CH2:32]2)[c:145](O[CH3:61])[c:139]3O', '24 26 C:104001 21.60 -14.81 C:8001 14.33 -6.40 C:102001 20.39 -8.51 O 10.70 -8.50 O 21.61 -10.60 C:6 11.91 -10.60 C:5 13.12 -11.30 C:105 19.17 -13.40 C:106 17.95 -12.70 C:2 16.76 -9.20 C:4 15.54 -11.30 O 21.60 -13.41 O 13.12 -7.11 O 19.17 -9.21 O 15.54 -8.50 C:7 11.91 -9.20 C:10 14.33 -10.60 C:103 20.39 -11.30 C:104 20.39 -12.70 C:101 17.95 -11.30 C:8 13.12 -8.50 C:102 19.17 -10.60 C:9 14.33 -9.20 C:3 16.76 -10.60 1 12 1 2 13 1 3 14 1 4 16 1 5 18 1 6 7 1 6 16 2 7 17 2 8 9 1 8 19 2 9 20 2 10 15 1 10 24 1 11 17 1 11 24 1 12 19 1 13 21 1 14 22 1 15 23 1 16 21 1 17 23 1 18 19 1 18 22 2 20 22 1 20 24 1 21 23 2', '24 26 C 21.60 -14.81 C 14.33 -6.40 C 20.39 -8.51 O 10.70 -8.50 O 21.61 -10.60 C 11.91 -10.60 C 13.12 -11.30 C 19.17 -13.40 C 17.95 -12.70 C 16.76 -9.20 C 15.54 -11.30 O 21.60 -13.41 O 13.12 -7.11 O 19.17 -9.21 O 15.54 -8.50 C 11.91 -9.20 C 14.33 -10.60 C 20.39 -11.30 C 20.39 -12.70 C 17.95 -11.30 C 13.12 -8.50 C 19.17 -10.60 C 14.33 -9.20 C 16.76 -10.60 1 12 1 2 13 1 3 14 1 4 16 1 5 18 1 6 7 1 6 16 2 7 17 2 8 9 1 8 19 2 9 20 2 10 15 1 10 24 1 11 17 1 11 24 1 12 19 1 13 21 1 14 22 1 15 23 1 16 21 1 17 23 1 18 19 1 18 22 2 20 22 1 20 24 1 21 23 2', '24 26 C:61 21.60 -14.81 C:56 14.33 -6.40 C:61 20.39 -8.51 O 10.70 -8.50 O 21.61 -10.60 C:106 11.91 -10.60 C:124 13.12 -11.30 C:107 19.17 -13.40 C:117 17.95 -12.70 C:70 16.76 -9.20 C:32 15.54 -11.30 O 21.60 -13.41 O 13.12 -7.11 O 19.17 -9.21 O 15.54 -8.50 C:147 11.91 -9.20 C:115 14.33 -10.60 C:139 20.39 -11.30 C:146 20.39 -12.70 C:127 17.95 -11.30 C:135 13.12 -8.50 C:145 19.17 -10.60 C:147 14.33 -9.20 C:31 16.76 -10.60 1 12 1 2 13 1 3 14 1 4 16 1 5 18 1 6 7 1 6 16 2 7 17 2 8 9 1 8 19 2 9 20 2 10 15 1 10 24 1 11 17 1 11 24 1 12 19 1 13 21 1 14 22 1 15 23 1 16 21 1 17 23 1 18 19 1 18 22 2 20 22 1 20 24 1 21 23 2', 'C18H20O6', 332.189, 'C+M', '4_18', 2633, '', '', '3', 1, NULL, NULL),
(11234, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[C:4]2=O)[cH:106][cH:105]3', 'COc3ccc(C2COc1cc(O)ccc1C2=O)cc3', '[CH3:56]O[c:160]3[cH:115][cH:131][c:129]([CH:52]2[CH2:73]O[c:164]1[cH:103][c:165](O)[cH:111][cH:130][c:115]1[C:191]2=O)[cH:131][cH:115]3', '20 22 C:104001 21.56 -13.74 O 15.50 -11.65 O 10.66 -7.44 C:6 11.87 -9.55 C:103 20.36 -10.25 C:105 19.14 -12.35 C:102 19.14 -9.55 C:106 17.93 -11.65 C:5 13.08 -10.25 C:8 13.08 -7.45 C:2 16.72 -8.15 O 21.56 -12.35 O 15.50 -7.45 C:4 15.50 -10.25 C:7 11.87 -8.15 C:104 20.36 -11.65 C:101 17.93 -10.25 C:9 14.29 -8.15 C:10 14.29 -9.55 C:3 16.72 -9.55 1 12 1 2 14 2 3 15 1 4 9 1 4 15 2 5 7 2 5 16 1 6 8 1 6 16 2 7 17 1 8 17 2 9 19 2 10 15 1 10 18 2 11 13 1 11 20 1 12 16 1 13 18 1 14 19 1 14 20 1 17 20 1 18 19 1', '20 22 C 21.56 -13.74 O 15.50 -11.65 O 10.66 -7.44 C 11.87 -9.55 C 20.36 -10.25 C 19.14 -12.35 C 19.14 -9.55 C 17.93 -11.65 C 13.08 -10.25 C 13.08 -7.45 C 16.72 -8.15 O 21.56 -12.35 O 15.50 -7.45 C 15.50 -10.25 C 11.87 -8.15 C 20.36 -11.65 C 17.93 -10.25 C 14.29 -8.15 C 14.29 -9.55 C 16.72 -9.55 1 12 1 2 14 2 3 15 1 4 9 1 4 15 2 5 7 2 5 16 1 6 8 1 6 16 2 7 17 1 8 17 2 9 19 2 10 15 1 10 18 2 11 13 1 11 20 1 12 16 1 13 18 1 14 19 1 14 20 1 17 20 1 18 19 1', '20 22 C:56 21.56 -13.74 O 15.50 -11.65 O 10.66 -7.44 C:111 11.87 -9.55 C:115 20.36 -10.25 C:115 19.14 -12.35 C:131 19.14 -9.55 C:131 17.93 -11.65 C:130 13.08 -10.25 C:103 13.08 -7.45 C:73 16.72 -8.15 O 21.56 -12.35 O 15.50 -7.45 C:191 15.50 -10.25 C:165 11.87 -8.15 C:160 20.36 -11.65 C:129 17.93 -10.25 C:164 14.29 -8.15 C:115 14.29 -9.55 C:52 16.72 -9.55 1 12 1 2 14 2 3 15 1 4 9 1 4 15 2 5 7 2 5 16 1 6 8 1 6 16 2 7 17 1 8 17 2 9 19 2 10 15 1 10 18 2 11 13 1 11 20 1 12 16 1 13 18 1 14 19 1 14 20 1 17 20 1 18 19 1', 'C16H14O4', 270.169, 'A', '4_22', 2911, '', '', '3', 1, NULL, NULL),
(11235, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O[CH3:7001])[cH:6][cH:5][c:10]1[C:4]2=O)[cH:102][cH:103]3', 'COc3ccc(C2COc1cc(OC)ccc1C2=O)cc3', '[CH3:55]O[c:158]3[cH:114][cH:129][c:127]([CH:51]2[CH2:72]O[c:163]1[cH:100][c:166](O[CH3:55])[cH:110][cH:129][c:115]1[C:191]2=O)[cH:129][cH:114]3', '21 23 C:104001 21.59 -14.46 C:7001 10.70 -6.76 O 15.54 -12.36 C:105 19.19 -13.07 C:103 20.40 -10.96 C:6 11.91 -10.27 C:106 17.98 -12.36 C:102 19.19 -10.27 C:5 13.12 -10.96 C:8 13.12 -8.16 C:2 16.77 -8.87 O 21.59 -13.07 O 10.70 -8.16 O 15.54 -8.16 C:4 15.54 -10.96 C:104 20.40 -12.36 C:7 11.91 -8.87 C:101 17.98 -10.96 C:9 14.33 -8.87 C:10 14.33 -10.27 C:3 16.77 -10.27 1 12 1 2 13 1 3 15 2 4 7 1 4 16 2 5 8 2 5 16 1 6 9 1 6 17 2 7 18 2 8 18 1 9 20 2 10 17 1 10 19 2 11 14 1 11 21 1 12 16 1 13 17 1 14 19 1 15 20 1 15 21 1 18 21 1 19 20 1', '21 23 C 21.59 -14.46 C 10.70 -6.76 O 15.54 -12.36 C 19.19 -13.07 C 20.40 -10.96 C 11.91 -10.27 C 17.98 -12.36 C 19.19 -10.27 C 13.12 -10.96 C 13.12 -8.16 C 16.77 -8.87 O 21.59 -13.07 O 10.70 -8.16 O 15.54 -8.16 C 15.54 -10.96 C 20.40 -12.36 C 11.91 -8.87 C 17.98 -10.96 C 14.33 -8.87 C 14.33 -10.27 C 16.77 -10.27 1 12 1 2 13 1 3 15 2 4 7 1 4 16 2 5 8 2 5 16 1 6 9 1 6 17 2 7 18 2 8 18 1 9 20 2 10 17 1 10 19 2 11 14 1 11 21 1 12 16 1 13 17 1 14 19 1 15 20 1 15 21 1 18 21 1 19 20 1', '21 23 C:55 21.59 -14.46 C:55 10.70 -6.76 O 15.54 -12.36 C:114 19.19 -13.07 C:114 20.40 -10.96 C:110 11.91 -10.27 C:129 17.98 -12.36 C:129 19.19 -10.27 C:129 13.12 -10.96 C:100 13.12 -8.16 C:72 16.77 -8.87 O 21.59 -13.07 O 10.70 -8.16 O 15.54 -8.16 C:191 15.54 -10.96 C:158 20.40 -12.36 C:166 11.91 -8.87 C:127 17.98 -10.96 C:163 14.33 -8.87 C:115 14.33 -10.27 C:51 16.77 -10.27 1 12 1 2 13 1 3 15 2 4 7 1 4 16 2 5 8 2 5 16 1 6 9 1 6 17 2 7 18 2 8 18 1 9 20 2 10 17 1 10 19 2 11 14 1 11 21 1 12 16 1 13 17 1 14 19 1 15 20 1 15 21 1 18 21 1 19 20 1', 'C17H16O4', 284.18, 'A', '4_23', 2633, '', '', '3', 1, NULL, NULL),
(11236, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[C:4](=O)[CH:3]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]1)[CH2:2]O[c:9]2[cH:8]3', 'COc3ccc2C(=O)C(c1ccc(OC)c(OC)c1)COc2c3', '[CH3:55]O[c:166]3[cH:110][cH:129][c:114]2[C:190](=O)[CH:52]([c:128]1[cH:120][cH:111][c:148](O[CH3:56])[c:149](O[CH3:56])[cH:112]1)[CH2:72]O[c:163]2[cH:100]3', '23 25 C:7001 10.08 -6.71 C:104001 20.97 -14.41 C:103001 22.19 -10.91 O 14.91 -12.32 C:6 11.29 -10.21 C:106 17.35 -12.32 C:105 18.55 -13.03 C:5 12.50 -10.91 C:8 12.50 -8.11 C:102 18.55 -10.21 C:2 16.14 -8.82 O 10.08 -8.11 O 20.97 -13.03 O 20.97 -10.21 O 14.91 -8.11 C:4 14.91 -10.91 C:7 11.29 -8.82 C:101 17.35 -10.91 C:104 19.77 -12.32 C:103 19.77 -10.91 C:9 13.71 -8.82 C:10 13.71 -10.21 C:3 16.14 -10.21 1 12 1 2 13 1 3 14 1 4 16 2 5 8 1 5 17 2 6 7 1 6 18 2 7 19 2 8 22 2 9 17 1 9 21 2 10 18 1 10 20 2 11 15 1 11 23 1 12 17 1 13 19 1 14 20 1 15 21 1 16 22 1 16 23 1 18 23 1 19 20 1 21 22 1', '23 25 C 10.08 -6.71 C 20.97 -14.41 C 22.19 -10.91 O 14.91 -12.32 C 11.29 -10.21 C 17.35 -12.32 C 18.55 -13.03 C 12.50 -10.91 C 12.50 -8.11 C 18.55 -10.21 C 16.14 -8.82 O 10.08 -8.11 O 20.97 -13.03 O 20.97 -10.21 O 14.91 -8.11 C 14.91 -10.91 C 11.29 -8.82 C 17.35 -10.91 C 19.77 -12.32 C 19.77 -10.91 C 13.71 -8.82 C 13.71 -10.21 C 16.14 -10.21 1 12 1 2 13 1 3 14 1 4 16 2 5 8 1 5 17 2 6 7 1 6 18 2 7 19 2 8 22 2 9 17 1 9 21 2 10 18 1 10 20 2 11 15 1 11 23 1 12 17 1 13 19 1 14 20 1 15 21 1 16 22 1 16 23 1 18 23 1 19 20 1 21 22 1', '23 25 C:55 10.08 -6.71 C:56 20.97 -14.41 C:56 22.19 -10.91 O 14.91 -12.32 C:110 11.29 -10.21 C:120 17.35 -12.32 C:111 18.55 -13.03 C:129 12.50 -10.91 C:100 12.50 -8.11 C:112 18.55 -10.21 C:72 16.14 -8.82 O 10.08 -8.11 O 20.97 -13.03 O 20.97 -10.21 O 14.91 -8.11 C:190 14.91 -10.91 C:166 11.29 -8.82 C:128 17.35 -10.91 C:148 19.77 -12.32 C:149 19.77 -10.91 C:163 13.71 -8.82 C:114 13.71 -10.21 C:52 16.14 -10.21 1 12 1 2 13 1 3 14 1 4 16 2 5 8 1 5 17 2 6 7 1 6 18 2 7 19 2 8 22 2 9 17 1 9 21 2 10 18 1 10 20 2 11 15 1 11 23 1 12 17 1 13 19 1 14 20 1 15 21 1 16 22 1 16 23 1 18 23 1 19 20 1 21 22 1', 'C18H18O5', 314.19, 'C', '4_28', 2633, '', '', '3', 1, NULL, NULL),
(11237, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[C:4]2=O)[c:102](O[CH3:102001])[cH:103]3', 'COc3ccc(C2COc1cc(O)ccc1C2=O)c(OC)c3', '[CH3:56]O[c:161]3[cH:111][cH:130][c:117]([CH:48]2[CH2:72]O[c:165]1[cH:100][c:165](O)[cH:103][cH:132][c:116]1[C:192]2=O)[c:160](O[CH3:56])[cH:106]3', '22 24 C:104001 21.57 -13.74 C:102001 20.34 -7.44 O 15.49 -11.64 O 10.65 -7.44 C:6 11.86 -9.54 C:105 19.15 -12.35 C:5 13.07 -10.24 C:106 17.93 -11.64 C:8 13.07 -7.45 C:103 20.37 -10.24 C:2 16.72 -8.14 O 21.57 -12.35 O 19.14 -8.14 O 15.49 -7.45 C:4 15.49 -10.24 C:7 11.86 -8.14 C:104 20.37 -11.64 C:102 19.15 -9.54 C:9 14.28 -8.14 C:10 14.28 -9.54 C:101 17.93 -10.24 C:3 16.72 -9.54 1 12 1 2 13 1 3 15 2 4 16 1 5 7 1 5 16 2 6 8 1 6 17 2 7 20 2 8 21 2 9 16 1 9 19 2 10 17 1 10 18 2 11 14 1 11 22 1 12 17 1 13 18 1 14 19 1 15 20 1 15 22 1 18 21 1 19 20 1 21 22 1', '22 24 C 21.57 -13.74 C 20.34 -7.44 O 15.49 -11.64 O 10.65 -7.44 C 11.86 -9.54 C 19.15 -12.35 C 13.07 -10.24 C 17.93 -11.64 C 13.07 -7.45 C 20.37 -10.24 C 16.72 -8.14 O 21.57 -12.35 O 19.14 -8.14 O 15.49 -7.45 C 15.49 -10.24 C 11.86 -8.14 C 20.37 -11.64 C 19.15 -9.54 C 14.28 -8.14 C 14.28 -9.54 C 17.93 -10.24 C 16.72 -9.54 1 12 1 2 13 1 3 15 2 4 16 1 5 7 1 5 16 2 6 8 1 6 17 2 7 20 2 8 21 2 9 16 1 9 19 2 10 17 1 10 18 2 11 14 1 11 22 1 12 17 1 13 18 1 14 19 1 15 20 1 15 22 1 18 21 1 19 20 1 21 22 1', '22 24 C:56 21.57 -13.74 C:56 20.34 -7.44 O 15.49 -11.64 O 10.65 -7.44 C:103 11.86 -9.54 C:111 19.15 -12.35 C:132 13.07 -10.24 C:130 17.93 -11.64 C:100 13.07 -7.45 C:106 20.37 -10.24 C:72 16.72 -8.14 O 21.57 -12.35 O 19.14 -8.14 O 15.49 -7.45 C:192 15.49 -10.24 C:165 11.86 -8.14 C:161 20.37 -11.64 C:160 19.15 -9.54 C:165 14.28 -8.14 C:116 14.28 -9.54 C:117 17.93 -10.24 C:48 16.72 -9.54 1 12 1 2 13 1 3 15 2 4 16 1 5 7 1 5 16 2 6 8 1 6 17 2 7 20 2 8 21 2 9 16 1 9 19 2 10 17 1 10 18 2 11 14 1 11 22 1 12 17 1 13 18 1 14 19 1 15 20 1 15 22 1 18 21 1 19 20 1 21 22 1', 'C17H16O5', 300.179, 'A', '4_29', 2930, '', '', '3', 1, NULL, NULL),
(11238, 'Neotenone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[CH:3]5[CH2:2]O[c:9]4[cH:8][c:7]3o[cH:6002][cH:6001][c:6]3[cH:5][c:10]4[C:4]5=O', 'COc2cc1OCOc1cc2C5COc4cc3occc3cc4C5=O', '[CH3:57]O[c:153]2[cH:95][c:148]1O[CH2:101]O[c:141]1[cH:110][c:123]2[CH:48]5[CH2:71]O[c:160]4[cH:100][c:159]3o[cH:146][cH:107][c:116]3[cH:121][c:119]4[C:193]5=O', '25 29 C:102001 20.89 -7.38 O 16.05 -11.58 C:6002 10.27 -8.78 C:6001 11.09 -9.92 C:103 20.92 -10.18 C:106 18.49 -11.58 C:5 13.63 -10.18 C:8 13.63 -7.39 C:104001 21.39 -13.80 C:2 17.28 -8.08 O 19.69 -8.08 O 21.96 -12.52 O 20.00 -13.66 O 16.05 -7.39 O 11.09 -7.65 C:4 16.05 -10.18 C:102 19.70 -9.48 C:104 20.92 -11.58 C:105 19.70 -12.29 C:9 14.84 -8.08 C:10 14.84 -9.48 C:101 18.49 -10.18 C:6 12.42 -9.48 C:7 12.42 -8.08 C:3 17.28 -9.48 1 11 1 2 16 2 3 4 2 3 15 1 4 23 1 5 17 2 5 18 1 6 19 1 6 22 2 7 21 2 7 23 1 8 20 2 8 24 1 9 12 1 9 13 1 10 14 1 10 25 1 11 17 1 12 18 1 13 19 1 14 20 1 15 24 1 16 21 1 16 25 1 17 22 1 18 19 2 20 21 1 22 25 1 23 24 2', '25 29 C 20.89 -7.38 O 16.05 -11.58 C 10.27 -8.78 C 11.09 -9.92 C 20.92 -10.18 C 18.49 -11.58 C 13.63 -10.18 C 13.63 -7.39 C 21.39 -13.80 C 17.28 -8.08 O 19.69 -8.08 O 21.96 -12.52 O 20.00 -13.66 O 16.05 -7.39 O 11.09 -7.65 C 16.05 -10.18 C 19.70 -9.48 C 20.92 -11.58 C 19.70 -12.29 C 14.84 -8.08 C 14.84 -9.48 C 18.49 -10.18 C 12.42 -9.48 C 12.42 -8.08 C 17.28 -9.48 1 11 1 2 16 2 3 4 2 3 15 1 4 23 1 5 17 2 5 18 1 6 19 1 6 22 2 7 21 2 7 23 1 8 20 2 8 24 1 9 12 1 9 13 1 10 14 1 10 25 1 11 17 1 12 18 1 13 19 1 14 20 1 15 24 1 16 21 1 16 25 1 17 22 1 18 19 2 20 21 1 22 25 1 23 24 2', '25 29 C:57 20.89 -7.38 O 16.05 -11.58 C:146 10.27 -8.78 C:107 11.09 -9.92 C:95 20.92 -10.18 C:110 18.49 -11.58 C:121 13.63 -10.18 C:100 13.63 -7.39 C:101 21.39 -13.80 C:71 17.28 -8.08 O 19.69 -8.08 O 21.96 -12.52 O 20.00 -13.66 O 16.05 -7.39 O 11.09 -7.65 C:193 16.05 -10.18 C:153 19.70 -9.48 C:148 20.92 -11.58 C:141 19.70 -12.29 C:160 14.84 -8.08 C:119 14.84 -9.48 C:123 18.49 -10.18 C:116 12.42 -9.48 C:159 12.42 -8.08 C:48 17.28 -9.48 1 11 1 2 16 2 3 4 2 3 15 1 4 23 1 5 17 2 5 18 1 6 19 1 6 22 2 7 21 2 7 23 1 8 20 2 8 24 1 9 12 1 9 13 1 10 14 1 10 25 1 11 17 1 12 18 1 13 19 1 14 20 1 15 24 1 16 21 1 16 25 1 17 22 1 18 19 2 20 21 1 22 25 1 23 24 2', 'C19H14O6', 338.2, 'C', '4_32', 2915, '', '', '3', 1, NULL, NULL),
(11239, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:7001]O[c:7]4[cH:6][cH:5][c:10]3[C:4](=O)[CH:3]([c:101]2[cH:106][cH:105][c:104]1O[CH2:104001]O[c:103]1[cH:102]2)[CH2:2]O[c:9]3[cH:8]4', 'COc4ccc3C(=O)C(c2ccc1OCOc1c2)COc3c4', '[CH3:56]O[c:166]4[cH:110][cH:129][c:115]3[C:191](=O)[CH:51]([c:129]2[cH:122][cH:109][c:147]1O[CH2:101]O[c:148]1[cH:109]2)[CH2:72]O[c:163]3[cH:101]4', '22 25 C:7001 10.20 -7.42 O 15.02 -13.02 C:6 11.40 -10.93 C:106 17.47 -13.02 C:105 18.68 -13.73 C:5 12.60 -11.63 C:8 12.60 -8.82 C:102 18.68 -10.93 C:104001 22.04 -12.33 C:2 16.25 -9.53 O 10.20 -8.82 O 21.21 -13.46 O 21.21 -11.20 O 15.02 -8.82 C:4 15.02 -11.63 C:7 11.40 -9.53 C:101 17.47 -11.63 C:104 19.89 -13.02 C:103 19.89 -11.63 C:9 13.81 -9.53 C:10 13.81 -10.93 C:3 16.25 -10.93 1 11 1 2 15 2 3 6 1 3 16 2 4 5 1 4 17 2 5 18 2 6 21 2 7 16 1 7 20 2 8 17 1 8 19 2 9 12 1 9 13 1 10 14 1 10 22 1 11 16 1 12 18 1 13 19 1 14 20 1 15 21 1 15 22 1 17 22 1 18 19 1 20 21 1', '22 25 C 10.20 -7.42 O 15.02 -13.02 C 11.40 -10.93 C 17.47 -13.02 C 18.68 -13.73 C 12.60 -11.63 C 12.60 -8.82 C 18.68 -10.93 C 22.04 -12.33 C 16.25 -9.53 O 10.20 -8.82 O 21.21 -13.46 O 21.21 -11.20 O 15.02 -8.82 C 15.02 -11.63 C 11.40 -9.53 C 17.47 -11.63 C 19.89 -13.02 C 19.89 -11.63 C 13.81 -9.53 C 13.81 -10.93 C 16.25 -10.93 1 11 1 2 15 2 3 6 1 3 16 2 4 5 1 4 17 2 5 18 2 6 21 2 7 16 1 7 20 2 8 17 1 8 19 2 9 12 1 9 13 1 10 14 1 10 22 1 11 16 1 12 18 1 13 19 1 14 20 1 15 21 1 15 22 1 17 22 1 18 19 1 20 21 1', '22 25 C:56 10.20 -7.42 O 15.02 -13.02 C:110 11.40 -10.93 C:122 17.47 -13.02 C:109 18.68 -13.73 C:129 12.60 -11.63 C:101 12.60 -8.82 C:109 18.68 -10.93 C:101 22.04 -12.33 C:72 16.25 -9.53 O 10.20 -8.82 O 21.21 -13.46 O 21.21 -11.20 O 15.02 -8.82 C:191 15.02 -11.63 C:166 11.40 -9.53 C:129 17.47 -11.63 C:147 19.89 -13.02 C:148 19.89 -11.63 C:163 13.81 -9.53 C:115 13.81 -10.93 C:51 16.25 -10.93 1 11 1 2 15 2 3 6 1 3 16 2 4 5 1 4 17 2 5 18 2 6 21 2 7 16 1 7 20 2 8 17 1 8 19 2 9 12 1 9 13 1 10 14 1 10 22 1 11 16 1 12 18 1 13 19 1 14 20 1 15 21 1 15 22 1 17 22 1 18 19 1 20 21 1', 'C17H14O5', 298.179, 'C', '4_27', 2931, '', '', '3', 1, NULL, NULL),
(11240, 'Isosophoranone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:102001]O[c:102]1[c:103]([CH2:103001][CH:103002]=[C:103003]([CH3:103004])[CH3:103005])[c:104](O)[cH:105][cH:106][c:101]1[CH:3]3[CH2:2]O[c:9]2[cH:8][c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6005])[CH3:6004])[c:5](O)[c:10]2[C:4]3=O', 'COc1c(CC=C(C)C)c(O)ccc1C3COc2cc(O)c(CC=C(C)C)c(O)c2C3=O', '[CH3:62]O[c:156]1[c:119]([CH2:21][CH:123]=[C:131]([CH3:17])[CH3:25])[c:158](O)[cH:111][cH:127][c:121]1[CH:45]3[CH2:71]O[c:161]2[cH:95][c:165](O)[c:108]([CH2:21][CH:123]=[C:131]([CH3:25])[CH3:18])[c:161](O)[c:102]2[C:198]3=O', '32 34 C:102001 20.33 -8.10 C:6005 8.23 -12.32 C:6004 9.44 -14.41 C:103004 23.97 -8.81 C:103005 22.74 -6.72 O 15.49 -12.32 O 21.55 -13.01 O 10.66 -8.10 O 13.07 -12.32 C:6002 10.66 -12.32 C:103002 21.55 -8.81 C:105 19.13 -13.01 C:106 17.92 -12.32 C:8 13.07 -8.10 C:6001 10.66 -10.92 C:103001 21.55 -10.22 C:2 16.71 -8.81 O 19.13 -8.81 O 15.49 -8.10 C:6003 9.44 -13.01 C:103003 22.74 -8.10 C:4 15.49 -10.92 C:104 20.33 -12.32 C:7 11.87 -8.81 C:5 13.07 -10.92 C:9 14.28 -8.81 C:6 11.87 -10.22 C:103 20.33 -10.92 C:101 17.92 -10.92 C:102 19.13 -10.22 C:10 14.28 -10.22 C:3 16.71 -10.22 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 24 1 9 25 1 10 15 1 10 20 2 11 16 1 11 21 2 12 13 1 12 23 2 13 29 2 14 24 1 14 26 2 15 27 1 16 28 1 17 19 1 17 32 1 18 30 1 19 26 1 22 31 1 22 32 1 23 28 1 24 27 2 25 27 1 25 31 2 26 31 1 28 30 2 29 30 1 29 32 1', '32 34 C 20.33 -8.10 C 8.23 -12.32 C 9.44 -14.41 C 23.97 -8.81 C 22.74 -6.72 O 15.49 -12.32 O 21.55 -13.01 O 10.66 -8.10 O 13.07 -12.32 C 10.66 -12.32 C 21.55 -8.81 C 19.13 -13.01 C 17.92 -12.32 C 13.07 -8.10 C 10.66 -10.92 C 21.55 -10.22 C 16.71 -8.81 O 19.13 -8.81 O 15.49 -8.10 C 9.44 -13.01 C 22.74 -8.10 C 15.49 -10.92 C 20.33 -12.32 C 11.87 -8.81 C 13.07 -10.92 C 14.28 -8.81 C 11.87 -10.22 C 20.33 -10.92 C 17.92 -10.92 C 19.13 -10.22 C 14.28 -10.22 C 16.71 -10.22 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 24 1 9 25 1 10 15 1 10 20 2 11 16 1 11 21 2 12 13 1 12 23 2 13 29 2 14 24 1 14 26 2 15 27 1 16 28 1 17 19 1 17 32 1 18 30 1 19 26 1 22 31 1 22 32 1 23 28 1 24 27 2 25 27 1 25 31 2 26 31 1 28 30 2 29 30 1 29 32 1', '32 34 C:62 20.33 -8.10 C:25 8.23 -12.32 C:18 9.44 -14.41 C:17 23.97 -8.81 C:25 22.74 -6.72 O 15.49 -12.32 O 21.55 -13.01 O 10.66 -8.10 O 13.07 -12.32 C:123 10.66 -12.32 C:123 21.55 -8.81 C:111 19.13 -13.01 C:127 17.92 -12.32 C:95 13.07 -8.10 C:21 10.66 -10.92 C:21 21.55 -10.22 C:71 16.71 -8.81 O 19.13 -8.81 O 15.49 -8.10 C:131 9.44 -13.01 C:131 22.74 -8.10 C:198 15.49 -10.92 C:158 20.33 -12.32 C:165 11.87 -8.81 C:161 13.07 -10.92 C:161 14.28 -8.81 C:108 11.87 -10.22 C:119 20.33 -10.92 C:121 17.92 -10.92 C:156 19.13 -10.22 C:102 14.28 -10.22 C:45 16.71 -10.22 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 24 1 9 25 1 10 15 1 10 20 2 11 16 1 11 21 2 12 13 1 12 23 2 13 29 2 14 24 1 14 26 2 15 27 1 16 28 1 17 19 1 17 32 1 18 30 1 19 26 1 22 31 1 22 32 1 23 28 1 24 27 2 25 27 1 25 31 2 26 31 1 28 30 2 29 30 1 29 32 1', 'C26H30O6', 438.275, 'D', '4_36', 2932, '', '', '3', 1, NULL, NULL),
(11241, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[c:6](O[CH3:6001])[c:5](O[C:5001]([CH3:5002])=O)[c:10]1[C:4]2=O)[cH:106][cH:105]3', 'COc3ccc(C2COc1cc(OC(C)=O)c(OC)c(OC(C)=O)c1C2=O)cc3', '[CH3:55]O[c:159]3[cH:114][cH:130][c:126]([CH:52]2[CH2:71]O[c:158]1[cH:110][c:150](O[C:9999]([CH3:9999])=O)[c:140](O[CH3:62])[c:144](O[C:9999]([CH3:9999])=O)[c:113]1[C:190]2=O)[cH:130][cH:114]3', '29 31 C:104001 22.22 -14.78 C:6001 10.08 -10.58 C:7002 10.08 -6.36 C:5002 12.50 -14.78 O 12.50 -6.36 O 11.29 -12.67 O 16.14 -12.67 C:103 21.01 -11.27 C:105 19.80 -13.37 C:102 19.80 -10.58 C:106 18.58 -12.67 C:8 13.71 -8.48 C:2 17.36 -9.18 O 22.22 -13.37 O 11.29 -11.28 O 16.14 -8.48 O 11.29 -8.48 O 13.71 -12.67 C:7001 11.29 -7.08 C:5001 12.50 -13.37 C:4 16.14 -11.27 C:104 21.01 -12.67 C:101 18.58 -11.27 C:9 14.93 -9.18 C:7 12.50 -9.18 C:6 12.50 -10.58 C:5 13.71 -11.27 C:10 14.93 -10.58 C:3 17.36 -10.58 1 14 1 2 15 1 3 19 1 4 20 1 5 19 2 6 20 2 7 21 2 8 10 2 8 22 1 9 11 1 9 22 2 10 23 1 11 23 2 12 24 2 12 25 1 13 16 1 13 29 1 14 22 1 15 26 1 16 24 1 17 19 1 17 25 1 18 20 1 18 27 1 21 28 1 21 29 1 23 29 1 24 28 1 25 26 2 26 27 1 27 28 2', '29 31 C 22.22 -14.78 C 10.08 -10.58 C 10.08 -6.36 C 12.50 -14.78 O 12.50 -6.36 O 11.29 -12.67 O 16.14 -12.67 C 21.01 -11.27 C 19.80 -13.37 C 19.80 -10.58 C 18.58 -12.67 C 13.71 -8.48 C 17.36 -9.18 O 22.22 -13.37 O 11.29 -11.28 O 16.14 -8.48 O 11.29 -8.48 O 13.71 -12.67 C 11.29 -7.08 C 12.50 -13.37 C 16.14 -11.27 C 21.01 -12.67 C 18.58 -11.27 C 14.93 -9.18 C 12.50 -9.18 C 12.50 -10.58 C 13.71 -11.27 C 14.93 -10.58 C 17.36 -10.58 1 14 1 2 15 1 3 19 1 4 20 1 5 19 2 6 20 2 7 21 2 8 10 2 8 22 1 9 11 1 9 22 2 10 23 1 11 23 2 12 24 2 12 25 1 13 16 1 13 29 1 14 22 1 15 26 1 16 24 1 17 19 1 17 25 1 18 20 1 18 27 1 21 28 1 21 29 1 23 29 1 24 28 1 25 26 2 26 27 1 27 28 2', '29 31 C:55 22.22 -14.78 C:62 10.08 -10.58 C 10.08 -6.36 C 12.50 -14.78 O 12.50 -6.36 O 11.29 -12.67 O 16.14 -12.67 C:114 21.01 -11.27 C:114 19.80 -13.37 C:130 19.80 -10.58 C:130 18.58 -12.67 C:110 13.71 -8.48 C:71 17.36 -9.18 O 22.22 -13.37 O 11.29 -11.28 O 16.14 -8.48 O 11.29 -8.48 O 13.71 -12.67 C 11.29 -7.08 C 12.50 -13.37 C:190 16.14 -11.27 C:159 21.01 -12.67 C:126 18.58 -11.27 C:158 14.93 -9.18 C:150 12.50 -9.18 C:140 12.50 -10.58 C:144 13.71 -11.27 C:113 14.93 -10.58 C:52 17.36 -10.58 1 14 1 2 15 1 3 19 1 4 20 1 5 19 2 6 20 2 7 21 2 8 10 2 8 22 1 9 11 1 9 22 2 10 23 1 11 23 2 12 24 2 12 25 1 13 16 1 13 29 1 14 22 1 15 26 1 16 24 1 17 19 1 17 25 1 18 20 1 18 27 1 21 28 1 21 29 1 23 29 1 24 28 1 25 26 2 26 27 1 27 28 2', 'C21H20O8', 400.22, 'C', '4_30', 2902, '', '', '3', 1, NULL, NULL),
(11242, '1,1-Dimethylallycyclobin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH2:105003]=[CH:105002][C:105001]([CH3:105004])([CH3:105005])[c:105]3[cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[C:4]2=O)[c:102](O[CH3:102001])[c:103](O)[c:104]3O', 'C=CC(C)(C)c3cc(C2COc1cc(O)ccc1C2=O)c(OC)c(O)c3O', '[CH2:110]=[CH:148][C:40]([CH3:28])([CH3:28])[c:132]3[cH:116][c:122]([CH:33]2[CH2:70]O[c:155]1[cH:103][c:155](O)[cH:108][cH:130][c:114]1[C:30]2=O)[c:146](O[CH3:60])[c:137](O)[c:142]3O', '27 29 C:105003 20.34 -14.80 C:102001 20.34 -6.40 C:105004 17.93 -11.99 C:105005 17.93 -13.39 O 15.51 -10.60 O 10.68 -6.39 O 21.59 -11.30 O 21.59 -8.49 C:105002 20.34 -13.41 C:6 11.89 -8.49 C:5 13.10 -9.19 C:8 13.10 -6.39 C:106 17.93 -10.60 C:2 16.74 -7.09 O 19.15 -7.10 O 15.51 -6.39 C:4 15.51 -9.19 C:7 11.89 -7.09 C:104 20.34 -10.60 C:103 20.34 -9.19 C:9 14.30 -7.09 C:10 14.30 -8.49 C:101 17.93 -9.19 C:105 19.16 -11.30 C:102 19.15 -8.49 C:3 16.74 -8.49 C:105001 19.15 -12.70 1 9 2 2 15 1 3 27 1 4 27 1 5 17 2 6 18 1 7 19 1 8 20 1 9 27 1 10 11 1 10 18 2 11 22 2 12 18 1 12 21 2 13 23 2 13 24 1 14 16 1 14 26 1 15 25 1 16 21 1 17 22 1 17 26 1 19 20 1 19 24 2 20 25 2 21 22 1 23 25 1 23 26 1 24 27 1', '27 29 C 20.34 -14.80 C 20.34 -6.40 C 17.93 -11.99 C 17.93 -13.39 O 15.51 -10.60 O 10.68 -6.39 O 21.59 -11.30 O 21.59 -8.49 C 20.34 -13.41 C 11.89 -8.49 C 13.10 -9.19 C 13.10 -6.39 C 17.93 -10.60 C 16.74 -7.09 O 19.15 -7.10 O 15.51 -6.39 C 15.51 -9.19 C 11.89 -7.09 C 20.34 -10.60 C 20.34 -9.19 C 14.30 -7.09 C 14.30 -8.49 C 17.93 -9.19 C 19.16 -11.30 C 19.15 -8.49 C 16.74 -8.49 C 19.15 -12.70 1 9 2 2 15 1 3 27 1 4 27 1 5 17 2 6 18 1 7 19 1 8 20 1 9 27 1 10 11 1 10 18 2 11 22 2 12 18 1 12 21 2 13 23 2 13 24 1 14 16 1 14 26 1 15 25 1 16 21 1 17 22 1 17 26 1 19 20 1 19 24 2 20 25 2 21 22 1 23 25 1 23 26 1 24 27 1', '27 29 C:110 20.34 -14.80 C:60 20.34 -6.40 C:28 17.93 -11.99 C:28 17.93 -13.39 O 15.51 -10.60 O 10.68 -6.39 O 21.59 -11.30 O 21.59 -8.49 C:148 20.34 -13.41 C:108 11.89 -8.49 C:130 13.10 -9.19 C:103 13.10 -6.39 C:116 17.93 -10.60 C:70 16.74 -7.09 O 19.15 -7.10 O 15.51 -6.39 C:30 15.51 -9.19 C:155 11.89 -7.09 C:142 20.34 -10.60 C:137 20.34 -9.19 C:155 14.30 -7.09 C:114 14.30 -8.49 C:122 17.93 -9.19 C:132 19.16 -11.30 C:146 19.15 -8.49 C:33 16.74 -8.49 C:40 19.15 -12.70 1 9 2 2 15 1 3 27 1 4 27 1 5 17 2 6 18 1 7 19 1 8 20 1 9 27 1 10 11 1 10 18 2 11 22 2 12 18 1 12 21 2 13 23 2 13 24 1 14 16 1 14 26 1 15 25 1 16 21 1 17 22 1 17 26 1 19 20 1 19 24 2 20 25 2 21 22 1 23 25 1 23 26 1 24 27 1', 'C21H22O6', 370.221, 'C+M', '4_19', 2633, '', '', '3', 1, NULL, NULL),
(11243, '(R)-(-)Caussequinone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][c:106](=O)[c:101]([C@@H:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[CH2:4]2)[cH:102][c:103]3=O', 'COc3cc(=O)c([C@@H]2COc1cc(O)ccc1C2)cc3=O', '[CH3:56]O[c:158]3[cH:108][c:187](=O)[c:148]([C@@H:31]2[CH2:68]O[c:154]1[cH:103][c:157](O)[cH:108][cH:130][c:111]1[CH2:29]2)[cH:130][c:182]3=O', '21 23 C:104001 21.57 -13.75 O 21.57 -9.55 O 16.72 -12.35 O 10.66 -7.45 C:6 11.87 -9.55 C:5 13.08 -10.25 C:8 13.08 -7.45 C:105 19.14 -12.35 C:102 19.14 -9.55 C:2 16.72 -8.15 C:4 15.50 -10.25 O 21.57 -12.35 O 15.50 -7.45 C:7 11.87 -8.15 C:10 14.29 -9.55 C:9 14.29 -8.15 C:104 20.36 -11.65 C:101 17.93 -10.25 C:103 20.36 -10.25 C:106 17.93 -11.65 C:3 16.72 -9.55 1 12 1 2 19 2 3 20 2 4 14 1 5 6 1 5 14 2 6 15 2 7 14 1 7 16 2 8 17 2 8 20 1 9 18 2 9 19 1 10 13 1 10 21 1 11 15 1 11 21 1 12 17 1 13 16 1 15 16 1 17 19 1 18 20 1 21 18 -1', '21 23 C 21.57 -13.75 O 21.57 -9.55 O 16.72 -12.35 O 10.66 -7.45 C 11.87 -9.55 C 13.08 -10.25 C 13.08 -7.45 C 19.14 -12.35 C 19.14 -9.55 C 16.72 -8.15 C 15.50 -10.25 O 21.57 -12.35 O 15.50 -7.45 C 11.87 -8.15 C 14.29 -9.55 C 14.29 -8.15 C 20.36 -11.65 C 17.93 -10.25 C 20.36 -10.25 C 17.93 -11.65 C 16.72 -9.55 1 12 1 2 19 2 3 20 2 4 14 1 5 6 1 5 14 2 6 15 2 7 14 1 7 16 2 8 17 2 8 20 1 9 18 2 9 19 1 10 13 1 10 21 1 11 15 1 11 21 1 12 17 1 13 16 1 15 16 1 17 19 1 18 20 1 21 18 -1', '21 23 C:56 21.57 -13.75 O 21.57 -9.55 O 16.72 -12.35 O 10.66 -7.45 C:108 11.87 -9.55 C:130 13.08 -10.25 C:103 13.08 -7.45 C:108 19.14 -12.35 C:130 19.14 -9.55 C:68 16.72 -8.15 C:29 15.50 -10.25 O 21.57 -12.35 O 15.50 -7.45 C:157 11.87 -8.15 C:111 14.29 -9.55 C:154 14.29 -8.15 C:158 20.36 -11.65 C:148 17.93 -10.25 C:182 20.36 -10.25 C:187 17.93 -11.65 C:31 16.72 -9.55 1 12 1 2 19 2 3 20 2 4 14 1 5 6 1 5 14 2 6 15 2 7 14 1 7 16 2 8 17 2 8 20 1 9 18 2 9 19 1 10 13 1 10 21 1 11 15 1 11 21 1 12 17 1 13 16 1 15 16 1 17 19 1 18 20 1 21 18 -1', 'C16H14O5', 286.168, 'D', '4_20', 2928, '', '', '3', 1, NULL, NULL),
(11244, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', 'O=[C:7001]([c:7002]1[cH:7007][cH:7006][cH:7005][cH:7004][cH:7003]1)[c:7]5[cH:6][cH:5][c:10]4[C:4](=O)[CH:3]([c:101]3[cH:106][cH:105][c:104]2O[CH2:104001]O[c:103]2[cH:102]3)[CH2:2]O[c:9]4[cH:8]5', 'O=C(c1ccccc1)c5ccc4C(=O)C(c3ccc2OCOc2c3)COc4c5', 'O=[C:9999]([c:143]1[cH:143][cH:129][cH:128][cH:129][cH:136]1)[c:165]5[cH:111][cH:129][c:115]4[C:191](=O)[CH:51]([c:129]3[cH:122][cH:109][c:147]2O[CH2:101]O[c:148]2[cH:109]3)[CH2:72]O[c:163]4[cH:102]5', '28 32 O 9.61 -8.39 O 15.66 -11.91 C:7005 10.85 -3.50 C:7006 12.06 -4.21 C:7004 9.63 -4.20 C:7007 12.05 -5.61 C:7003 9.63 -5.60 C:6 12.03 -9.81 C:106 18.10 -11.91 C:105 19.31 -12.62 C:5 13.24 -10.51 C:8 13.24 -7.72 C:102 19.31 -9.81 C:104001 22.68 -11.21 C:2 16.89 -8.41 O 21.85 -12.35 O 21.85 -10.08 O 15.66 -7.72 C:7001 10.84 -7.70 C:4 15.66 -10.51 C:7002 10.84 -6.30 C:7 12.03 -8.41 C:101 18.10 -10.51 C:104 20.52 -11.91 C:103 20.52 -10.51 C:9 14.45 -8.41 C:10 14.45 -9.81 C:3 16.89 -9.81 1 19 2 2 20 2 3 4 2 3 5 1 4 6 1 5 7 2 6 21 2 7 21 1 8 11 1 8 22 2 9 10 1 9 23 2 10 24 2 11 27 2 12 22 1 12 26 2 13 23 1 13 25 2 14 16 1 14 17 1 15 18 1 15 28 1 16 24 1 17 25 1 18 26 1 19 21 1 19 22 1 20 27 1 20 28 1 23 28 1 24 25 1 26 27 1', '28 32 O 9.61 -8.39 O 15.66 -11.91 C 10.85 -3.50 C 12.06 -4.21 C 9.63 -4.20 C 12.05 -5.61 C 9.63 -5.60 C 12.03 -9.81 C 18.10 -11.91 C 19.31 -12.62 C 13.24 -10.51 C 13.24 -7.72 C 19.31 -9.81 C 22.68 -11.21 C 16.89 -8.41 O 21.85 -12.35 O 21.85 -10.08 O 15.66 -7.72 C 10.84 -7.70 C 15.66 -10.51 C 10.84 -6.30 C 12.03 -8.41 C 18.10 -10.51 C 20.52 -11.91 C 20.52 -10.51 C 14.45 -8.41 C 14.45 -9.81 C 16.89 -9.81 1 19 2 2 20 2 3 4 2 3 5 1 4 6 1 5 7 2 6 21 2 7 21 1 8 11 1 8 22 2 9 10 1 9 23 2 10 24 2 11 27 2 12 22 1 12 26 2 13 23 1 13 25 2 14 16 1 14 17 1 15 18 1 15 28 1 16 24 1 17 25 1 18 26 1 19 21 1 19 22 1 20 27 1 20 28 1 23 28 1 24 25 1 26 27 1', '28 32 O 9.61 -8.39 O 15.66 -11.91 C:128 10.85 -3.50 C:129 12.06 -4.21 C:129 9.63 -4.20 C:143 12.05 -5.61 C:136 9.63 -5.60 C:111 12.03 -9.81 C:122 18.10 -11.91 C:109 19.31 -12.62 C:129 13.24 -10.51 C:102 13.24 -7.72 C:109 19.31 -9.81 C:101 22.68 -11.21 C:72 16.89 -8.41 O 21.85 -12.35 O 21.85 -10.08 O 15.66 -7.72 C 10.84 -7.70 C:191 15.66 -10.51 C:143 10.84 -6.30 C:165 12.03 -8.41 C:129 18.10 -10.51 C:147 20.52 -11.91 C:148 20.52 -10.51 C:163 14.45 -8.41 C:115 14.45 -9.81 C:51 16.89 -9.81 1 19 2 2 20 2 3 4 2 3 5 1 4 6 1 5 7 2 6 21 2 7 21 1 8 11 1 8 22 2 9 10 1 9 23 2 10 24 2 11 27 2 12 22 1 12 26 2 13 23 1 13 25 2 14 16 1 14 17 1 15 18 1 15 28 1 16 24 1 17 25 1 18 26 1 19 21 1 19 22 1 20 27 1 20 28 1 23 28 1 24 25 1 26 27 1', 'C23H16O5', 372.243, 'C', '4_26', 2931, '', '', '3', 1, NULL, NULL),
(11245, 'Dihydrobiachanin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[C:4]2=O)[cH:106][cH:105]3', 'COc3ccc(C2COc1cc(O)cc(O)c1C2=O)cc3', '[CH3:9999]O[c:160]3[cH:115][cH:131][c:129]([CH:51]2[CH2:72]O[c:9999]1[cH:96][c:9999](O)[cH:97][c:9999](O)[c:9999]1[C:9999]2=O)[cH:131][cH:115]3', '21 23 C:3 15.43 -7.03 C:2 15.43 -5.63 O 14.21 -4.93 C:9 13.00 -5.63 C:10 13.00 -7.03 C:4 14.21 -7.73 C:8 11.79 -4.93 C:7 10.58 -5.63 C:6 10.58 -7.03 C:5 11.79 -7.73 C:101 16.64 -7.73 C:106 16.64 -9.13 C:105 17.85 -9.83 C:104 19.06 -9.13 C:103 19.06 -7.73 C:102 17.85 -7.03 O 14.21 -9.13 O 20.28 -9.83 C:104001 20.27 -11.23 O 9.37 -4.92 O 11.79 -9.13 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 14 18 1 18 19 1 8 20 1 10 21 1', '21 23 C 15.43 -7.03 C 15.43 -5.63 O 14.21 -4.93 C 13.00 -5.63 C 13.00 -7.03 C 14.21 -7.73 C 11.79 -4.93 C 10.58 -5.63 C 10.58 -7.03 C 11.79 -7.73 C 16.64 -7.73 C 16.64 -9.13 C 17.85 -9.83 C 19.06 -9.13 C 19.06 -7.73 C 17.85 -7.03 O 14.21 -9.13 O 20.28 -9.83 C 20.27 -11.23 O 9.37 -4.92 O 11.79 -9.13 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 14 18 1 18 19 1 8 20 1 10 21 1', '21 23 C:51 15.43 -7.03 C:72 15.43 -5.63 O 14.21 -4.93 C 13.00 -5.63 C 13.00 -7.03 C 14.21 -7.73 C:96 11.79 -4.93 C 10.58 -5.63 C:97 10.58 -7.03 C 11.79 -7.73 C:129 16.64 -7.73 C:131 16.64 -9.13 C:115 17.85 -9.83 C:160 19.06 -9.13 C:115 19.06 -7.73 C:131 17.85 -7.03 O 14.21 -9.13 O 20.28 -9.83 C 20.27 -11.23 O 9.37 -4.92 O 11.79 -9.13 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 5 10 2 4 7 2 1 11 1 12 13 1 13 14 2 14 15 1 15 16 2 11 16 1 11 12 2 6 17 2 14 18 1 18 19 1 8 20 1 10 21 1', 'C16H14O5', 286.168, 'A', '4_25', 2933, '', '', '3', 1, NULL, NULL),
(11246, 'Kievitone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:8004][C:8003]([CH3:8103])=[CH:8002][CH2:8001][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[CH:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[CH2:2]O[c:9]23', 'CC(C)=CCc2c(O)cc(O)c3C(=O)C(c1ccc(O)cc1O)COc23', '[CH3:9999][C:9999]([CH3:9999])=[CH:9999][CH2:9999][c:108]2[c:165](O)[cH:97][c:163](O)[c:104]3[C:199](=O)[CH:47]([c:114]1[cH:132][cH:108][c:157](O)[cH:104][c:159]1O)[CH2:71]O[c:161]23', '26 28 O 14.21 -11.93 O 9.37 -7.72 O 11.79 -11.93 C:103 19.06 -10.53 C:105 17.85 -12.63 C:102 17.85 -9.83 C:106 16.64 -11.93 C:6 10.58 -9.83 C:8 11.79 -7.73 C:2 15.43 -8.43 O 20.28 -12.63 O 14.21 -7.73 C:4 14.21 -10.53 C:7 10.58 -8.43 C:104 19.06 -11.93 C:5 11.79 -10.53 C:101 16.64 -10.53 C:9 13.00 -8.43 C:10 13.00 -9.83 C:3 15.43 -9.83 O 17.85 -8.43 C:8001 11.79 -6.33 C:8002 10.58 -5.63 C:8003 10.58 -4.23 C:8103 9.37 -3.53 C:8004 11.79 -3.53 1 13 2 2 14 1 3 16 1 4 6 2 4 15 1 5 7 1 5 15 2 6 17 1 7 17 2 8 14 2 8 16 1 9 14 1 9 18 2 10 12 1 10 20 1 11 15 1 12 18 1 13 19 1 13 20 1 16 19 2 17 20 1 18 19 1 6 21 1 9 22 1 22 23 1 23 24 2 24 25 1 24 26 1', '26 28 O 14.21 -11.93 O 9.37 -7.72 O 11.79 -11.93 C 19.06 -10.53 C 17.85 -12.63 C 17.85 -9.83 C 16.64 -11.93 C 10.58 -9.83 C 11.79 -7.73 C 15.43 -8.43 O 20.28 -12.63 O 14.21 -7.73 C 14.21 -10.53 C 10.58 -8.43 C 19.06 -11.93 C 11.79 -10.53 C 16.64 -10.53 C 13.00 -8.43 C 13.00 -9.83 C 15.43 -9.83 O 17.85 -8.43 C 11.79 -6.33 C 10.58 -5.63 C 10.58 -4.23 C 9.37 -3.53 C 11.79 -3.53 1 13 2 2 14 1 3 16 1 4 6 2 4 15 1 5 7 1 5 15 2 6 17 1 7 17 2 8 14 2 8 16 1 9 14 1 9 18 2 10 12 1 10 20 1 11 15 1 12 18 1 13 19 1 13 20 1 16 19 2 17 20 1 18 19 1 6 21 1 9 22 1 22 23 1 23 24 2 24 25 1 24 26 1', '26 28 O 14.21 -11.93 O 9.37 -7.72 O 11.79 -11.93 C:104 19.06 -10.53 C:108 17.85 -12.63 C:159 17.85 -9.83 C:132 16.64 -11.93 C:97 10.58 -9.83 C:108 11.79 -7.73 C:71 15.43 -8.43 O 20.28 -12.63 O 14.21 -7.73 C:199 14.21 -10.53 C:165 10.58 -8.43 C:157 19.06 -11.93 C:163 11.79 -10.53 C:114 16.64 -10.53 C:161 13.00 -8.43 C:104 13.00 -9.83 C:47 15.43 -9.83 O 17.85 -8.43 C 11.79 -6.33 C 10.58 -5.63 C 10.58 -4.23 C 9.37 -3.53 C 11.79 -3.53 1 13 2 2 14 1 3 16 1 4 6 2 4 15 1 5 7 1 5 15 2 6 17 1 7 17 2 8 14 2 8 16 1 9 14 1 9 18 2 10 12 1 10 20 1 11 15 1 12 18 1 13 19 1 13 20 1 16 19 2 17 20 1 18 19 1 6 21 1 9 22 1 22 23 1 23 24 2 24 25 1 24 26 1', 'C20H20O6', 356.21, 'D', '4_33', 2934, '', '', '3', 1, NULL, NULL),
(11247, 'Sophoraisoflavanone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:102001]O[c:102]1[c:103]([CH2:103001][CH:103002]=[C:103003]([CH3:103005])[CH3:103004])[c:104](O)[cH:105][cH:106][c:101]1[CH:3]3[CH2:2]O[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[C:4]3=O', 'COc1c(CC=C(C)C)c(O)ccc1C3COc2cc(O)cc(O)c2C3=O', '[CH3:55]O[c:155]1[c:99]([CH2:21][CH:9999]=[C:9999]([CH3:25])[CH3:17])[c:157](O)[cH:113][cH:130][c:120]1[CH:46]3[CH2:70]O[c:161]2[cH:94][c:164](O)[cH:108][c:161](O)[c:117]2[C:198]3=O', '27 29 C:102001 19.18 -8.85 C:103005 21.59 -7.45 C:103004 22.81 -9.55 O 14.33 -13.06 O 9.50 -8.85 O 20.39 -13.75 O 11.92 -13.06 C:103002 20.39 -9.55 C:105 17.97 -13.75 C:106 16.76 -13.06 C:6 10.71 -10.95 C:8 11.92 -8.85 C:103001 20.39 -10.95 C:2 15.55 -9.55 O 17.97 -9.55 O 14.33 -8.85 C:103003 21.59 -8.85 C:4 14.33 -11.65 C:7 10.71 -9.55 C:104 19.18 -13.06 C:5 11.92 -11.65 C:9 13.13 -9.55 C:103 19.18 -11.65 C:101 16.76 -11.65 C:102 17.97 -10.95 C:10 13.13 -10.95 C:3 15.55 -10.95 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 13 1 8 17 2 9 10 1 9 20 2 10 24 2 11 19 2 11 21 1 12 19 1 12 22 2 13 23 1 14 16 1 14 27 1 15 25 1 16 22 1 18 26 1 18 27 1 20 23 1 21 26 2 22 26 1 23 25 2 24 25 1 24 27 1', '27 29 C 19.18 -8.85 C 21.59 -7.45 C 22.81 -9.55 O 14.33 -13.06 O 9.50 -8.85 O 20.39 -13.75 O 11.92 -13.06 C 20.39 -9.55 C 17.97 -13.75 C 16.76 -13.06 C 10.71 -10.95 C 11.92 -8.85 C 20.39 -10.95 C 15.55 -9.55 O 17.97 -9.55 O 14.33 -8.85 C 21.59 -8.85 C 14.33 -11.65 C 10.71 -9.55 C 19.18 -13.06 C 11.92 -11.65 C 13.13 -9.55 C 19.18 -11.65 C 16.76 -11.65 C 17.97 -10.95 C 13.13 -10.95 C 15.55 -10.95 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 13 1 8 17 2 9 10 1 9 20 2 10 24 2 11 19 2 11 21 1 12 19 1 12 22 2 13 23 1 14 16 1 14 27 1 15 25 1 16 22 1 18 26 1 18 27 1 20 23 1 21 26 2 22 26 1 23 25 2 24 25 1 24 27 1', '27 29 C:55 19.18 -8.85 C:25 21.59 -7.45 C:17 22.81 -9.55 O 14.33 -13.06 O 9.50 -8.85 O 20.39 -13.75 O 11.92 -13.06 C 20.39 -9.55 C:113 17.97 -13.75 C:130 16.76 -13.06 C:108 10.71 -10.95 C:94 11.92 -8.85 C:21 20.39 -10.95 C:70 15.55 -9.55 O 17.97 -9.55 O 14.33 -8.85 C 21.59 -8.85 C:198 14.33 -11.65 C:164 10.71 -9.55 C:157 19.18 -13.06 C:161 11.92 -11.65 C:161 13.13 -9.55 C:99 19.18 -11.65 C:120 16.76 -11.65 C:155 17.97 -10.95 C:117 13.13 -10.95 C:46 15.55 -10.95 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 13 1 8 17 2 9 10 1 9 20 2 10 24 2 11 19 2 11 21 1 12 19 1 12 22 2 13 23 1 14 16 1 14 27 1 15 25 1 16 22 1 18 26 1 18 27 1 20 23 1 21 26 2 22 26 1 23 25 2 24 25 1 24 27 1', 'C21H22O6', 370.221, 'D', '4_34', 2932, '', '', '3', 1, NULL, NULL),
(11248, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:8004][C:8003]4([CH3:8005])[CH:8002]=[CH:8001][c:8]2[c:7]([cH:6][cH:5][c:10]3[C:4](=O)[CH:3]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH2:2]O[c:9]23)O4', 'CC4(C)C=Cc2c(ccc3C(=O)C(c1ccccc1)COc23)O4', '[CH3:9999][C:9999]4([CH3:9999])[CH:9999]=[CH:9999][c:109]2[c:160]([cH:113][cH:9999][c:126]3[C:191](=O)[CH:52]([c:136]1[cH:9999][cH:9999][cH:9999][cH:9999][cH:9999]1)[CH2:73]O[c:157]23)O4', '23 26 C:8004 10.67 -8.82 C:8005 11.88 -6.72 O 16.72 -13.72 C:8001 14.31 -8.12 C:8002 13.10 -7.42 C:104 21.59 -13.72 C:103 21.59 -12.32 C:105 20.38 -14.42 C:102 20.38 -11.62 C:106 19.17 -13.72 C:6 13.10 -11.62 C:5 14.31 -12.32 C:2 17.94 -10.22 O 16.72 -9.52 O 11.88 -9.52 C:4 16.72 -12.32 C:101 19.17 -12.32 C:7 13.10 -10.22 C:8 14.31 -9.52 C:10 15.52 -11.62 C:9 15.52 -10.22 C:3 17.94 -11.62 C:8003 11.88 -8.12 1 23 1 2 23 1 3 16 2 4 5 2 4 19 1 5 23 1 6 7 1 6 8 2 7 9 2 8 10 1 9 17 1 10 17 2 11 12 1 11 18 2 12 20 2 13 14 1 13 22 1 14 21 1 15 18 1 15 23 1 16 20 1 16 22 1 17 22 1 18 19 1 19 21 2 20 21 1', '23 26 C 10.67 -8.82 C 11.88 -6.72 O 16.72 -13.72 C 14.31 -8.12 C 13.10 -7.42 C 21.59 -13.72 C 21.59 -12.32 C 20.38 -14.42 C 20.38 -11.62 C 19.17 -13.72 C 13.10 -11.62 C 14.31 -12.32 C 17.94 -10.22 O 16.72 -9.52 O 11.88 -9.52 C 16.72 -12.32 C 19.17 -12.32 C 13.10 -10.22 C 14.31 -9.52 C 15.52 -11.62 C 15.52 -10.22 C 17.94 -11.62 C 11.88 -8.12 1 23 1 2 23 1 3 16 2 4 5 2 4 19 1 5 23 1 6 7 1 6 8 2 7 9 2 8 10 1 9 17 1 10 17 2 11 12 1 11 18 2 12 20 2 13 14 1 13 22 1 14 21 1 15 18 1 15 23 1 16 20 1 16 22 1 17 22 1 18 19 1 19 21 2 20 21 1', '23 26 C 10.67 -8.82 C 11.88 -6.72 O 16.72 -13.72 C 14.31 -8.12 C 13.10 -7.42 C 21.59 -13.72 C 21.59 -12.32 C 20.38 -14.42 C 20.38 -11.62 C 19.17 -13.72 C:113 13.10 -11.62 C 14.31 -12.32 C:73 17.94 -10.22 O 16.72 -9.52 O 11.88 -9.52 C:191 16.72 -12.32 C:136 19.17 -12.32 C:160 13.10 -10.22 C:109 14.31 -9.52 C:126 15.52 -11.62 C:157 15.52 -10.22 C:52 17.94 -11.62 C 11.88 -8.12 1 23 1 2 23 1 3 16 2 4 5 2 4 19 1 5 23 1 6 7 1 6 8 2 7 9 2 8 10 1 9 17 1 10 17 2 11 12 1 11 18 2 12 20 2 13 14 1 13 22 1 14 21 1 15 18 1 15 23 1 16 20 1 16 22 1 17 22 1 18 19 1 19 21 2 20 21 1', 'C20H18O3', 306.212, 'C', '4_24', 2935, '', '', '3', 1, NULL, NULL),
(11249, '12a-Hydroxyrotenone', '', 'Flavonoids', 'Rotenoids', '', '[CH2:104]=[C:103]([CH3:105])[CH:102]5[CH2:101][c:8]4[c:9]([cH:10][cH:11][c:11001]3[C:12](=O)[C@:12001]2(O)[c:1001]1[cH:1][c:2](O[CH3:2001])[c:3](O[CH3:3001])[cH:4][c:4001]1O[CH2:6][CH:6001]2O[c:7001]34)O5', 'C=C(C)C5Cc4c(ccc3C(=O)[C@]2(O)c1cc(OC)c(OC)cc1OCC2Oc34)O5', '[CH2:113]=[C:143]([CH3:17])[CH:88]5[CH2:31][c:113]4[c:168]([cH:105][cH:130][c:112]3[C:191](=O)[C@:68]2(O)[c:110]1[cH:109][c:143](O[CH3:56])[c:151](O[CH3:56])[cH:101][c:148]1O[CH2:64][CH:76]2O[c:158]34)O5', '30 34 C:104 11.52 -16.04 C:3001 22.87 -7.90 C:2001 20.45 -5.09 C:105 9.41 -14.85 O 15.61 -7.90 O 16.82 -8.60 C:10 11.96 -10.00 C:11 13.18 -9.30 C:4 20.45 -9.30 C:1 18.02 -7.90 C:6 18.02 -12.10 C:101 12.89 -13.47 O 21.66 -7.20 O 19.23 -5.80 O 19.23 -11.40 O 10.92 -12.34 O 15.61 -12.10 C:103 10.81 -14.85 C:12 15.61 -9.30 C:3 20.45 -7.90 C:2 19.23 -7.20 C:9 11.96 -11.40 C:4001 19.23 -10.00 C:11001 14.39 -10.00 C:8 13.18 -12.10 C:1001 18.02 -9.30 C:7001 14.39 -11.40 C:102 11.52 -13.62 C:6001 16.82 -11.40 C:12001 16.82 -10.00 1 18 2 2 13 1 3 14 1 4 18 1 5 19 2 30 6 -1 7 8 2 7 22 1 8 24 1 9 20 2 9 23 1 10 21 2 10 26 1 11 15 1 11 29 1 12 25 1 12 28 1 13 20 1 14 21 1 15 23 1 16 22 1 16 28 1 17 27 1 17 29 1 18 28 1 19 24 1 19 30 1 20 21 1 22 25 2 23 26 2 24 27 2 25 27 1 26 30 1 29 30 1', '30 34 C 11.52 -16.04 C 22.87 -7.90 C 20.45 -5.09 C 9.41 -14.85 O 15.61 -7.90 O 16.82 -8.60 C 11.96 -10.00 C 13.18 -9.30 C 20.45 -9.30 C 18.02 -7.90 C 18.02 -12.10 C 12.89 -13.47 O 21.66 -7.20 O 19.23 -5.80 O 19.23 -11.40 O 10.92 -12.34 O 15.61 -12.10 C 10.81 -14.85 C 15.61 -9.30 C 20.45 -7.90 C 19.23 -7.20 C 11.96 -11.40 C 19.23 -10.00 C 14.39 -10.00 C 13.18 -12.10 C 18.02 -9.30 C 14.39 -11.40 C 11.52 -13.62 C 16.82 -11.40 C 16.82 -10.00 1 18 2 2 13 1 3 14 1 4 18 1 5 19 2 30 6 -1 7 8 2 7 22 1 8 24 1 9 20 2 9 23 1 10 21 2 10 26 1 11 15 1 11 29 1 12 25 1 12 28 1 13 20 1 14 21 1 15 23 1 16 22 1 16 28 1 17 27 1 17 29 1 18 28 1 19 24 1 19 30 1 20 21 1 22 25 2 23 26 2 24 27 2 25 27 1 26 30 1 29 30 1', '30 34 C:113 11.52 -16.04 C:56 22.87 -7.90 C:56 20.45 -5.09 C:17 9.41 -14.85 O 15.61 -7.90 O 16.82 -8.60 C:105 11.96 -10.00 C:130 13.18 -9.30 C:101 20.45 -9.30 C:109 18.02 -7.90 C:64 18.02 -12.10 C:31 12.89 -13.47 O 21.66 -7.20 O 19.23 -5.80 O 19.23 -11.40 O 10.92 -12.34 O 15.61 -12.10 C:143 10.81 -14.85 C:191 15.61 -9.30 C:151 20.45 -7.90 C:143 19.23 -7.20 C:168 11.96 -11.40 C:148 19.23 -10.00 C:112 14.39 -10.00 C:113 13.18 -12.10 C:110 18.02 -9.30 C:158 14.39 -11.40 C:88 11.52 -13.62 C:76 16.82 -11.40 C:68 16.82 -10.00 1 18 2 2 13 1 3 14 1 4 18 1 5 19 2 30 6 -1 7 8 2 7 22 1 8 24 1 9 20 2 9 23 1 10 21 2 10 26 1 11 15 1 11 29 1 12 25 1 12 28 1 13 20 1 14 21 1 15 23 1 16 22 1 16 28 1 17 27 1 17 29 1 18 28 1 19 24 1 19 30 1 20 21 1 22 25 2 23 26 2 24 27 2 25 27 1 26 30 1 29 30 1', 'C23H22O7', 410.242, 'C', '4_227', 2915, '', '', '3', 1, NULL, NULL),
(11250, '', '', 'Flavonoids', 'Rotenoids', '', '[CH3:9001]O[c:9]4[cH:10][c:11](O)[c:11001]3[C:12](=O)[C@:12001]2(O)[c:1001]1[cH:1][cH:2][cH:3][c:4](O)[c:4001]1O[CH2:6][CH:6001]2O[c:7001]3[cH:8]4', 'COc4cc(O)c3C(=O)[C@]2(O)c1cccc(O)c1OCC2Oc3c4', '[CH3:56]O[c:169]4[cH:94][c:163](O)[c:103]3[C:195](=O)[C@:67]2(O)[c:122]1[cH:117][cH:123][cH:122][c:144](O)[c:147]1O[CH2:62][CH:77]2O[c:166]3[cH:96]4', '24 27 C:9001 10.03 -12.33 O 16.12 -8.85 O 22.19 -10.96 O 13.68 -8.85 O 17.33 -9.55 C:2 19.75 -8.15 C:3 20.98 -8.85 C:1 18.53 -8.85 C:10 12.45 -10.96 C:8 13.68 -13.03 C:6 18.53 -13.03 O 11.24 -13.03 O 19.75 -12.33 O 16.12 -13.03 C:12 16.12 -10.25 C:9 12.45 -12.33 C:4 20.98 -10.25 C:11 13.68 -10.25 C:7001 14.89 -12.33 C:1001 18.53 -10.25 C:4001 19.75 -10.96 C:11001 14.89 -10.96 C:6001 17.33 -12.33 C:12001 17.33 -10.96 1 12 1 2 15 2 3 17 1 4 18 1 24 5 -1 6 7 1 6 8 2 7 17 2 8 20 1 9 16 1 9 18 2 10 16 2 10 19 1 11 13 1 11 23 1 12 16 1 13 21 1 14 19 1 14 23 1 15 22 1 15 24 1 17 21 1 18 22 1 19 22 2 20 21 2 20 24 1 23 24 1', '24 27 C 10.03 -12.33 O 16.12 -8.85 O 22.19 -10.96 O 13.68 -8.85 O 17.33 -9.55 C 19.75 -8.15 C 20.98 -8.85 C 18.53 -8.85 C 12.45 -10.96 C 13.68 -13.03 C 18.53 -13.03 O 11.24 -13.03 O 19.75 -12.33 O 16.12 -13.03 C 16.12 -10.25 C 12.45 -12.33 C 20.98 -10.25 C 13.68 -10.25 C 14.89 -12.33 C 18.53 -10.25 C 19.75 -10.96 C 14.89 -10.96 C 17.33 -12.33 C 17.33 -10.96 1 12 1 2 15 2 3 17 1 4 18 1 24 5 -1 6 7 1 6 8 2 7 17 2 8 20 1 9 16 1 9 18 2 10 16 2 10 19 1 11 13 1 11 23 1 12 16 1 13 21 1 14 19 1 14 23 1 15 22 1 15 24 1 17 21 1 18 22 1 19 22 2 20 21 2 20 24 1 23 24 1', '24 27 C:56 10.03 -12.33 O 16.12 -8.85 O 22.19 -10.96 O 13.68 -8.85 O 17.33 -9.55 C:123 19.75 -8.15 C:122 20.98 -8.85 C:117 18.53 -8.85 C:94 12.45 -10.96 C:96 13.68 -13.03 C:62 18.53 -13.03 O 11.24 -13.03 O 19.75 -12.33 O 16.12 -13.03 C:195 16.12 -10.25 C:169 12.45 -12.33 C:144 20.98 -10.25 C:163 13.68 -10.25 C:166 14.89 -12.33 C:122 18.53 -10.25 C:147 19.75 -10.96 C:103 14.89 -10.96 C:77 17.33 -12.33 C:67 17.33 -10.96 1 12 1 2 15 2 3 17 1 4 18 1 24 5 -1 6 7 1 6 8 2 7 17 2 8 20 1 9 16 1 9 18 2 10 16 2 10 19 1 11 13 1 11 23 1 12 16 1 13 21 1 14 19 1 14 23 1 15 22 1 15 24 1 17 21 1 18 22 1 19 22 2 20 21 2 20 24 1 23 24 1', 'C17H14O7', 330.178, 'A', '4_228', 2936, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(11251, '', '', 'Flavonoids', 'Rotenoids', '', '[CH2:104]=[C:103]([CH3:105])[CH:102]5[CH2:101][c:8]4[c:9]([cH:10][cH:11][c:11001]3[CH:12]=[C:12001]2[c:1001]1[cH:1][c:2](O[CH3:2001])[c:3](O[CH3:3001])[cH:4][c:4001]1O[CH2:6][CH:6001]2O[c:7001]34)O5', 'C=C(C)C5Cc4c(ccc3C=C2c1cc(OC)c(OC)cc1OCC2Oc34)O5', '[CH2:112]=[C:144]([CH3:17])[CH:87]5[CH2:32][c:113]4[c:161]([cH:103][cH:127][c:115]3[CH:105]=[C:123]2[c:111]1[cH:112][c:145](O[CH3:56])[c:149](O[CH3:56])[cH:101][c:148]1O[CH2:68][CH:71]2O[c:150]34)O5', '28 32 C:104 11.52 -16.04 C:3001 22.86 -7.90 C:2001 20.45 -5.09 C:105 9.41 -14.85 C:12 15.61 -9.30 C:11 13.18 -9.30 C:10 11.96 -10.00 C:4 20.45 -9.30 C:1 18.02 -7.90 C:6 18.02 -12.10 C:101 12.89 -13.47 O 21.65 -7.20 O 19.23 -5.80 O 19.23 -11.40 O 10.92 -12.34 O 15.61 -12.10 C:103 10.81 -14.85 C:12001 16.82 -10.00 C:11001 14.39 -10.00 C:3 20.45 -7.90 C:2 19.23 -7.20 C:4001 19.23 -10.00 C:9 11.96 -11.40 C:1001 18.02 -9.30 C:8 13.18 -12.10 C:7001 14.39 -11.40 C:6001 16.82 -11.40 C:102 11.52 -13.62 1 17 2 2 12 1 3 13 1 4 17 1 5 18 2 5 19 1 6 7 2 6 19 1 7 23 1 8 20 2 8 22 1 9 21 2 9 24 1 10 14 1 10 27 1 11 25 1 11 28 1 12 20 1 13 21 1 14 22 1 15 23 1 15 28 1 16 26 1 16 27 1 17 28 1 18 24 1 18 27 1 19 26 2 20 21 1 22 24 2 23 25 2 25 26 1', '28 32 C 11.52 -16.04 C 22.86 -7.90 C 20.45 -5.09 C 9.41 -14.85 C 15.61 -9.30 C 13.18 -9.30 C 11.96 -10.00 C 20.45 -9.30 C 18.02 -7.90 C 18.02 -12.10 C 12.89 -13.47 O 21.65 -7.20 O 19.23 -5.80 O 19.23 -11.40 O 10.92 -12.34 O 15.61 -12.10 C 10.81 -14.85 C 16.82 -10.00 C 14.39 -10.00 C 20.45 -7.90 C 19.23 -7.20 C 19.23 -10.00 C 11.96 -11.40 C 18.02 -9.30 C 13.18 -12.10 C 14.39 -11.40 C 16.82 -11.40 C 11.52 -13.62 1 17 2 2 12 1 3 13 1 4 17 1 5 18 2 5 19 1 6 7 2 6 19 1 7 23 1 8 20 2 8 22 1 9 21 2 9 24 1 10 14 1 10 27 1 11 25 1 11 28 1 12 20 1 13 21 1 14 22 1 15 23 1 15 28 1 16 26 1 16 27 1 17 28 1 18 24 1 18 27 1 19 26 2 20 21 1 22 24 2 23 25 2 25 26 1', '28 32 C:112 11.52 -16.04 C:56 22.86 -7.90 C:56 20.45 -5.09 C:17 9.41 -14.85 C:105 15.61 -9.30 C:127 13.18 -9.30 C:103 11.96 -10.00 C:101 20.45 -9.30 C:112 18.02 -7.90 C:68 18.02 -12.10 C:32 12.89 -13.47 O 21.65 -7.20 O 19.23 -5.80 O 19.23 -11.40 O 10.92 -12.34 O 15.61 -12.10 C:144 10.81 -14.85 C:123 16.82 -10.00 C:115 14.39 -10.00 C:149 20.45 -7.90 C:145 19.23 -7.20 C:148 19.23 -10.00 C:161 11.96 -11.40 C:111 18.02 -9.30 C:113 13.18 -12.10 C:150 14.39 -11.40 C:71 16.82 -11.40 C:87 11.52 -13.62 1 17 2 2 12 1 3 13 1 4 17 1 5 18 2 5 19 1 6 7 2 6 19 1 7 23 1 8 20 2 8 22 1 9 21 2 9 24 1 10 14 1 10 27 1 11 25 1 11 28 1 12 20 1 13 21 1 14 22 1 15 23 1 15 28 1 16 26 1 16 27 1 17 28 1 18 24 1 18 27 1 19 26 2 20 21 1 22 24 2 23 25 2 25 26 1', 'C23H22O5', 378.243, 'C', '4_231', 2937, '', '', '3', 1, NULL, NULL),
(11252, 'Dihydroxitoxicarol', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]5[cH:4][c:4001]4O[CH2:6][CH:6001]3O[c:7001]2[c:8]1[CH2:101][CH2:102][C@@:103]([CH3:105])([CH3:104])O[c:9]1[cH:10][c:11](O)[c:11001]2[C:12](=O)[CH:12001]3[c:1001]4[cH:1][c:2]5O[CH3:2001]', 'COc5cc4OCC3Oc2c1CC[C@@](C)(C)Oc1cc(O)c2C(=O)C3c4cc5OC', '[CH3:56]O[c:150]5[cH:101][c:147]4O[CH2:66][CH:72]3O[c:162]2[c:101]1[CH2:16][CH2:32][C@@:76]([CH3:27])([CH3:26])O[c:164]1[cH:98][c:159](O)[c:101]2[C:194](=O)[CH:44]3[c:105]4[cH:110][c:144]5O[CH3:55]', '30 34 C:3001 22.87 -8.53 C:2001 20.45 -5.72 C:105 10.39 -15.49 C:104 9.40 -13.77 O 15.61 -8.53 O 13.17 -8.53 C:10 11.96 -10.63 C:4 20.45 -9.93 C:1 18.02 -8.53 C:101 13.17 -14.13 C:6 18.02 -12.73 C:102 11.96 -14.83 O 21.66 -7.83 O 19.23 -6.43 O 19.23 -12.03 O 15.61 -12.73 O 10.75 -12.73 C:12 15.61 -9.93 C:11 13.17 -9.93 C:3 20.45 -8.53 C:2 19.23 -7.83 C:4001 19.23 -10.63 C:9 11.96 -12.03 C:1001 18.02 -9.93 C:8 13.17 -12.73 C:7001 14.38 -12.03 C:11001 14.38 -10.63 C:6001 16.82 -12.03 C:12001 16.82 -10.63 C:103 10.75 -14.13 1 13 1 2 14 1 30 3 -2 30 4 -1 5 18 2 6 19 1 7 19 2 7 23 1 8 20 2 8 22 1 9 21 2 9 24 1 10 12 1 10 25 1 11 15 1 11 28 1 12 30 1 13 20 1 14 21 1 15 22 1 16 26 1 16 28 1 17 23 1 17 30 1 18 27 1 18 29 1 19 27 1 20 21 1 22 24 2 23 25 2 24 29 1 25 26 1 26 27 2 28 29 1', '30 34 C 22.87 -8.53 C 20.45 -5.72 C 10.39 -15.49 C 9.40 -13.77 O 15.61 -8.53 O 13.17 -8.53 C 11.96 -10.63 C 20.45 -9.93 C 18.02 -8.53 C 13.17 -14.13 C 18.02 -12.73 C 11.96 -14.83 O 21.66 -7.83 O 19.23 -6.43 O 19.23 -12.03 O 15.61 -12.73 O 10.75 -12.73 C 15.61 -9.93 C 13.17 -9.93 C 20.45 -8.53 C 19.23 -7.83 C 19.23 -10.63 C 11.96 -12.03 C 18.02 -9.93 C 13.17 -12.73 C 14.38 -12.03 C 14.38 -10.63 C 16.82 -12.03 C 16.82 -10.63 C 10.75 -14.13 1 13 1 2 14 1 30 3 -2 30 4 -1 5 18 2 6 19 1 7 19 2 7 23 1 8 20 2 8 22 1 9 21 2 9 24 1 10 12 1 10 25 1 11 15 1 11 28 1 12 30 1 13 20 1 14 21 1 15 22 1 16 26 1 16 28 1 17 23 1 17 30 1 18 27 1 18 29 1 19 27 1 20 21 1 22 24 2 23 25 2 24 29 1 25 26 1 26 27 2 28 29 1', '30 34 C:56 22.87 -8.53 C:55 20.45 -5.72 C:27 10.39 -15.49 C:26 9.40 -13.77 O 15.61 -8.53 O 13.17 -8.53 C:98 11.96 -10.63 C:101 20.45 -9.93 C:110 18.02 -8.53 C:16 13.17 -14.13 C:66 18.02 -12.73 C:32 11.96 -14.83 O 21.66 -7.83 O 19.23 -6.43 O 19.23 -12.03 O 15.61 -12.73 O 10.75 -12.73 C:194 15.61 -9.93 C:159 13.17 -9.93 C:150 20.45 -8.53 C:144 19.23 -7.83 C:147 19.23 -10.63 C:164 11.96 -12.03 C:105 18.02 -9.93 C:101 13.17 -12.73 C:162 14.38 -12.03 C:101 14.38 -10.63 C:72 16.82 -12.03 C:44 16.82 -10.63 C:76 10.75 -14.13 1 13 1 2 14 1 30 3 -2 30 4 -1 5 18 2 6 19 1 7 19 2 7 23 1 8 20 2 8 22 1 9 21 2 9 24 1 10 12 1 10 25 1 11 15 1 11 28 1 12 30 1 13 20 1 14 21 1 15 22 1 16 26 1 16 28 1 17 23 1 17 30 1 18 27 1 18 29 1 19 27 1 20 21 1 22 24 2 23 25 2 24 29 1 25 26 1 26 27 2 28 29 1', 'C23H24O7', 412.242, 'C', '4_221', 2937, '', '', '3', 1, NULL, NULL),
(11253, 'α-Toxicarol', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]5[cH:4][c:4001]4O[CH2:6][CH:6001]3O[c:7001]2[c:8]1[CH:101]=[CH:102][C@:103]([CH3:104])([CH3:105])O[c:9]1[cH:10][c:11](O)[c:11001]2[C:12](=O)[CH:12001]3[c:1001]4[cH:1][c:2]5O[CH3:2001]', 'COc5cc4OCC3Oc2c1C=C[C@](C)(C)Oc1cc(O)c2C(=O)C3c4cc5OC', '[CH3:56]O[c:149]5[cH:101][c:147]4O[CH2:66][CH:72]3O[c:163]2[c:101]1[CH:9999]=[CH:9999][C@:78]([CH3:28])([CH3:28])O[c:164]1[cH:98][c:156](O)[c:102]2[C:194](=O)[CH:43]3[c:104]4[cH:110][c:144]5O[CH3:56]', '30 34 C:3001 22.87 -8.53 C:2001 20.45 -5.72 C:104 9.40 -13.77 C:105 10.39 -15.49 O 15.61 -8.53 O 13.17 -8.53 C:101 13.17 -14.13 C:102 11.96 -14.83 C:10 11.96 -10.63 C:4 20.45 -9.93 C:1 18.02 -8.53 C:6 18.02 -12.73 O 21.66 -7.83 O 19.23 -6.43 O 19.23 -12.03 O 15.61 -12.73 O 10.75 -12.73 C:12 15.61 -9.93 C:11 13.17 -9.93 C:8 13.17 -12.73 C:3 20.45 -8.53 C:2 19.23 -7.83 C:4001 19.23 -10.63 C:9 11.96 -12.03 C:1001 18.02 -9.93 C:7001 14.38 -12.03 C:11001 14.38 -10.63 C:6001 16.82 -12.03 C:12001 16.82 -10.63 C:103 10.75 -14.13 1 13 1 2 14 1 30 3 -1 30 4 -2 5 18 2 6 19 1 7 8 2 7 20 1 8 30 1 9 19 2 9 24 1 10 21 2 10 23 1 11 22 2 11 25 1 12 15 1 12 28 1 13 21 1 14 22 1 15 23 1 16 26 1 16 28 1 17 24 1 17 30 1 18 27 1 18 29 1 19 27 1 20 24 2 20 26 1 21 22 1 23 25 2 25 29 1 26 27 2 28 29 1', '30 34 C 22.87 -8.53 C 20.45 -5.72 C 9.40 -13.77 C 10.39 -15.49 O 15.61 -8.53 O 13.17 -8.53 C 13.17 -14.13 C 11.96 -14.83 C 11.96 -10.63 C 20.45 -9.93 C 18.02 -8.53 C 18.02 -12.73 O 21.66 -7.83 O 19.23 -6.43 O 19.23 -12.03 O 15.61 -12.73 O 10.75 -12.73 C 15.61 -9.93 C 13.17 -9.93 C 13.17 -12.73 C 20.45 -8.53 C 19.23 -7.83 C 19.23 -10.63 C 11.96 -12.03 C 18.02 -9.93 C 14.38 -12.03 C 14.38 -10.63 C 16.82 -12.03 C 16.82 -10.63 C 10.75 -14.13 1 13 1 2 14 1 30 3 -1 30 4 -2 5 18 2 6 19 1 7 8 2 7 20 1 8 30 1 9 19 2 9 24 1 10 21 2 10 23 1 11 22 2 11 25 1 12 15 1 12 28 1 13 21 1 14 22 1 15 23 1 16 26 1 16 28 1 17 24 1 17 30 1 18 27 1 18 29 1 19 27 1 20 24 2 20 26 1 21 22 1 23 25 2 25 29 1 26 27 2 28 29 1', '30 34 C:56 22.87 -8.53 C:56 20.45 -5.72 C:28 9.40 -13.77 C:28 10.39 -15.49 O 15.61 -8.53 O 13.17 -8.53 C 13.17 -14.13 C 11.96 -14.83 C:98 11.96 -10.63 C:101 20.45 -9.93 C:110 18.02 -8.53 C:66 18.02 -12.73 O 21.66 -7.83 O 19.23 -6.43 O 19.23 -12.03 O 15.61 -12.73 O 10.75 -12.73 C:194 15.61 -9.93 C:156 13.17 -9.93 C:101 13.17 -12.73 C:149 20.45 -8.53 C:144 19.23 -7.83 C:147 19.23 -10.63 C:164 11.96 -12.03 C:104 18.02 -9.93 C:163 14.38 -12.03 C:102 14.38 -10.63 C:72 16.82 -12.03 C:43 16.82 -10.63 C:78 10.75 -14.13 1 13 1 2 14 1 30 3 -1 30 4 -2 5 18 2 6 19 1 7 8 2 7 20 1 8 30 1 9 19 2 9 24 1 10 21 2 10 23 1 11 22 2 11 25 1 12 15 1 12 28 1 13 21 1 14 22 1 15 23 1 16 26 1 16 28 1 17 24 1 17 30 1 18 27 1 18 29 1 19 27 1 20 24 2 20 26 1 21 22 1 23 25 2 25 29 1 26 27 2 28 29 1', 'C23H22O7', 410.242, 'C', '4_220', 2937, '', '', '3', 1, NULL, NULL),
(11254, 'β-Toxicarol', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]5[cH:4][c:4001]4O[CH2:6][CH:6001]3O[c:7001]2[cH:8][c:9]1O[C:103]([CH3:105])([CH3:104])[CH:102]=[CH:101][c:10]1[cH:11][c:11001]2[C:12](=O)[CH:12001]3[c:1001]4[cH:1][c:2]5O[CH3:2001]', 'COc5cc4OCC3Oc2cc1OC(C)(C)C=Cc1cc2C(=O)C3c4cc5OC', '[CH3:56]O[c:150]5[cH:101][c:147]4O[CH2:66][CH:72]3O[c:162]2[cH:96][c:163]1O[C:78]([CH3:29])([CH3:29])[CH:9999]=[CH:9999][c:103]1[cH:159][c:101]2[C:194](=O)[CH:44]3[c:105]4[cH:110][c:144]5O[CH3:56]', '29 33 C:3001 23.47 -9.59 C:2001 21.05 -6.78 C:105 9.76 -14.44 C:104 8.78 -12.72 O 16.21 -9.59 C:101 11.32 -11.00 C:102 10.13 -11.70 C:4 21.05 -11.00 C:8 13.76 -13.79 C:11 13.76 -11.00 C:1 18.62 -9.59 C:6 18.62 -13.79 O 22.26 -8.89 O 19.83 -7.49 O 19.83 -13.09 O 16.21 -13.79 O 11.32 -13.79 C:12 16.21 -11.00 C:10 12.54 -11.70 C:3 21.05 -9.59 C:2 19.83 -8.89 C:4001 19.83 -11.70 C:9 12.54 -13.09 C:7001 14.98 -13.09 C:11001 14.98 -11.70 C:1001 18.62 -11.00 C:6001 17.42 -13.09 C:12001 17.42 -11.70 C:103 10.13 -13.09 1 13 1 2 14 1 3 29 1 4 29 1 5 18 2 6 7 2 6 19 1 7 29 1 8 20 2 8 22 1 9 23 2 9 24 1 10 19 2 10 25 1 11 21 2 11 26 1 12 15 1 12 27 1 13 20 1 14 21 1 15 22 1 16 24 1 16 27 1 17 23 1 17 29 1 18 25 1 18 28 1 19 23 1 20 21 1 22 26 2 24 25 2 26 28 1 27 28 1', '29 33 C 23.47 -9.59 C 21.05 -6.78 C 9.76 -14.44 C 8.78 -12.72 O 16.21 -9.59 C 11.32 -11.00 C 10.13 -11.70 C 21.05 -11.00 C 13.76 -13.79 C 13.76 -11.00 C 18.62 -9.59 C 18.62 -13.79 O 22.26 -8.89 O 19.83 -7.49 O 19.83 -13.09 O 16.21 -13.79 O 11.32 -13.79 C 16.21 -11.00 C 12.54 -11.70 C 21.05 -9.59 C 19.83 -8.89 C 19.83 -11.70 C 12.54 -13.09 C 14.98 -13.09 C 14.98 -11.70 C 18.62 -11.00 C 17.42 -13.09 C 17.42 -11.70 C 10.13 -13.09 1 13 1 2 14 1 3 29 1 4 29 1 5 18 2 6 7 2 6 19 1 7 29 1 8 20 2 8 22 1 9 23 2 9 24 1 10 19 2 10 25 1 11 21 2 11 26 1 12 15 1 12 27 1 13 20 1 14 21 1 15 22 1 16 24 1 16 27 1 17 23 1 17 29 1 18 25 1 18 28 1 19 23 1 20 21 1 22 26 2 24 25 2 26 28 1 27 28 1', '29 33 C:56 23.47 -9.59 C:56 21.05 -6.78 C:29 9.76 -14.44 C:29 8.78 -12.72 O 16.21 -9.59 C 11.32 -11.00 C 10.13 -11.70 C:101 21.05 -11.00 C:96 13.76 -13.79 C:159 13.76 -11.00 C:110 18.62 -9.59 C:66 18.62 -13.79 O 22.26 -8.89 O 19.83 -7.49 O 19.83 -13.09 O 16.21 -13.79 O 11.32 -13.79 C:194 16.21 -11.00 C:103 12.54 -11.70 C:150 21.05 -9.59 C:144 19.83 -8.89 C:147 19.83 -11.70 C:163 12.54 -13.09 C:162 14.98 -13.09 C:101 14.98 -11.70 C:105 18.62 -11.00 C:72 17.42 -13.09 C:44 17.42 -11.70 C:78 10.13 -13.09 1 13 1 2 14 1 3 29 1 4 29 1 5 18 2 6 7 2 6 19 1 7 29 1 8 20 2 8 22 1 9 23 2 9 24 1 10 19 2 10 25 1 11 21 2 11 26 1 12 15 1 12 27 1 13 20 1 14 21 1 15 22 1 16 24 1 16 27 1 17 23 1 17 29 1 18 25 1 18 28 1 19 23 1 20 21 1 22 26 2 24 25 2 26 28 1 27 28 1', 'C23H22O6', 394.242, 'C', '4_224', 2937, '', '', '3', 1, NULL, NULL),
(11255, 'Dolineone', '', 'Flavonoids', 'Rotenoids', '', '[H][C@:6001]36[CH2:6]O[c:4001]2[cH:4][c:3]1O[CH2:2001]O[c:2]1[cH:1][c:1001]2[C@@:12001]3([H])[C:12](=O)[c:11001]5[cH:11][c:10]4[cH:101][cH:102]o[c:9]4[cH:8][c:7001]5O6', '[H][C@]36COc2cc1OCOc1cc2[C@@]3([H])C(=O)c5cc4ccoc4cc5O6', '[H][C@:72]36[CH2:66]O[c:149]2[cH:99][c:148]1O[CH2:101]O[c:143]1[cH:107][c:105]2[C@@:45]3([H])[C:191](=O)[c:116]5[cH:121][c:123]4[cH:106][cH:145]o[c:159]4[cH:100][c:160]5O6', '27 32 H 17.35 -13.99 H 17.35 -10.51 O 16.13 -9.39 C:102 10.20 -12.26 C:101 11.05 -11.08 C:4 21.08 -10.81 C:1 18.59 -9.39 C:11 13.64 -10.81 C:8 13.64 -13.66 C:2001 21.53 -7.16 C:6 18.59 -13.66 O 22.10 -8.44 O 20.14 -7.31 O 19.83 -12.98 O 16.13 -13.66 O 11.05 -13.40 C:12 16.13 -10.81 C:3 21.08 -9.39 C:2 19.83 -8.67 C:4001 19.83 -11.54 C:7001 14.87 -12.98 C:11001 14.87 -11.54 C:1001 18.59 -10.81 C:10 12.40 -11.54 C:9 12.40 -12.98 C:6001 17.35 -12.98 C:12001 17.35 -11.54 26 1 -1 27 2 -1 3 17 2 4 5 2 4 16 1 5 24 1 6 18 2 6 20 1 7 19 2 7 23 1 8 22 1 8 24 2 9 21 1 9 25 2 10 12 1 10 13 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 15 26 1 16 25 1 17 22 1 17 27 1 18 19 1 20 23 2 21 22 2 23 27 1 24 25 1 26 27 1', '27 32 H 17.35 -13.99 H 17.35 -10.51 O 16.13 -9.39 C 10.20 -12.26 C 11.05 -11.08 C 21.08 -10.81 C 18.59 -9.39 C 13.64 -10.81 C 13.64 -13.66 C 21.53 -7.16 C 18.59 -13.66 O 22.10 -8.44 O 20.14 -7.31 O 19.83 -12.98 O 16.13 -13.66 O 11.05 -13.40 C 16.13 -10.81 C 21.08 -9.39 C 19.83 -8.67 C 19.83 -11.54 C 14.87 -12.98 C 14.87 -11.54 C 18.59 -10.81 C 12.40 -11.54 C 12.40 -12.98 C 17.35 -12.98 C 17.35 -11.54 26 1 -1 27 2 -1 3 17 2 4 5 2 4 16 1 5 24 1 6 18 2 6 20 1 7 19 2 7 23 1 8 22 1 8 24 2 9 21 1 9 25 2 10 12 1 10 13 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 15 26 1 16 25 1 17 22 1 17 27 1 18 19 1 20 23 2 21 22 2 23 27 1 24 25 1 26 27 1', '27 32 H 17.35 -13.99 H 17.35 -10.51 O 16.13 -9.39 C:145 10.20 -12.26 C:106 11.05 -11.08 C:99 21.08 -10.81 C:107 18.59 -9.39 C:121 13.64 -10.81 C:100 13.64 -13.66 C:101 21.53 -7.16 C:66 18.59 -13.66 O 22.10 -8.44 O 20.14 -7.31 O 19.83 -12.98 O 16.13 -13.66 O 11.05 -13.40 C:191 16.13 -10.81 C:148 21.08 -9.39 C:143 19.83 -8.67 C:149 19.83 -11.54 C:160 14.87 -12.98 C:116 14.87 -11.54 C:105 18.59 -10.81 C:123 12.40 -11.54 C:159 12.40 -12.98 C:72 17.35 -12.98 C:45 17.35 -11.54 26 1 -1 27 2 -1 3 17 2 4 5 2 4 16 1 5 24 1 6 18 2 6 20 1 7 19 2 7 23 1 8 22 1 8 24 2 9 21 1 9 25 2 10 12 1 10 13 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 15 26 1 16 25 1 17 22 1 17 27 1 18 19 1 20 23 2 21 22 2 23 27 1 24 25 1 26 27 1', 'C19H12O6', 336.216, 'C', '4_225', 2915, '', '', '3', 1, NULL, NULL),
(11256, '12a-Hydroxidolineone', '', 'Flavonoids', 'Rotenoids', '', '[H][C@:6001]36[CH2:6]O[c:4001]2[cH:4][c:3]1O[CH2:2001]O[c:2]1[cH:1][c:1001]2[C@@:12001]3(O)[C:12](=O)[c:11001]5[cH:11][c:10]4[cH:101][cH:102]o[c:9]4[cH:8][c:7001]5O6', '[H][C@]36COc2cc1OCOc1cc2[C@@]3(O)C(=O)c5cc4ccoc4cc5O6', '[H][C@:76]36[CH2:64]O[c:150]2[cH:100][c:150]1O[CH2:101]O[c:142]1[cH:107][c:109]2[C@@:68]3(O)[C:193](=O)[c:114]5[cH:121][c:123]4[cH:106][cH:146]o[c:158]4[cH:100][c:160]5O6', '27 32 H 17.33 -13.98 O 16.12 -9.43 O 17.33 -10.14 C:102 10.24 -12.27 C:101 11.08 -11.10 C:4 21.02 -10.84 C:1 18.56 -9.43 C:8 13.65 -13.66 C:11 13.65 -10.84 C:2001 21.47 -7.22 C:6 18.56 -13.66 O 22.04 -8.49 O 20.09 -7.37 O 19.79 -12.99 O 16.12 -13.66 O 11.08 -13.41 C:12 16.12 -10.84 C:3 21.02 -9.43 C:2 19.79 -8.72 C:4001 19.79 -11.56 C:7001 14.87 -12.99 C:11001 14.87 -11.56 C:1001 18.56 -10.84 C:10 12.42 -11.56 C:9 12.42 -12.99 C:6001 17.33 -12.99 C:12001 17.33 -11.56 26 1 -1 2 17 2 27 3 -1 4 5 2 4 16 1 5 24 1 6 18 2 6 20 1 7 19 2 7 23 1 8 21 1 8 25 2 9 22 1 9 24 2 10 12 1 10 13 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 15 26 1 16 25 1 17 22 1 17 27 1 18 19 1 20 23 2 21 22 2 23 27 1 24 25 1 26 27 1', '27 32 H 17.33 -13.98 O 16.12 -9.43 O 17.33 -10.14 C 10.24 -12.27 C 11.08 -11.10 C 21.02 -10.84 C 18.56 -9.43 C 13.65 -13.66 C 13.65 -10.84 C 21.47 -7.22 C 18.56 -13.66 O 22.04 -8.49 O 20.09 -7.37 O 19.79 -12.99 O 16.12 -13.66 O 11.08 -13.41 C 16.12 -10.84 C 21.02 -9.43 C 19.79 -8.72 C 19.79 -11.56 C 14.87 -12.99 C 14.87 -11.56 C 18.56 -10.84 C 12.42 -11.56 C 12.42 -12.99 C 17.33 -12.99 C 17.33 -11.56 26 1 -1 2 17 2 27 3 -1 4 5 2 4 16 1 5 24 1 6 18 2 6 20 1 7 19 2 7 23 1 8 21 1 8 25 2 9 22 1 9 24 2 10 12 1 10 13 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 15 26 1 16 25 1 17 22 1 17 27 1 18 19 1 20 23 2 21 22 2 23 27 1 24 25 1 26 27 1', '27 32 H 17.33 -13.98 O 16.12 -9.43 O 17.33 -10.14 C:146 10.24 -12.27 C:106 11.08 -11.10 C:100 21.02 -10.84 C:107 18.56 -9.43 C:100 13.65 -13.66 C:121 13.65 -10.84 C:101 21.47 -7.22 C:64 18.56 -13.66 O 22.04 -8.49 O 20.09 -7.37 O 19.79 -12.99 O 16.12 -13.66 O 11.08 -13.41 C:193 16.12 -10.84 C:150 21.02 -9.43 C:142 19.79 -8.72 C:150 19.79 -11.56 C:160 14.87 -12.99 C:114 14.87 -11.56 C:109 18.56 -10.84 C:123 12.42 -11.56 C:158 12.42 -12.99 C:76 17.33 -12.99 C:68 17.33 -11.56 26 1 -1 2 17 2 27 3 -1 4 5 2 4 16 1 5 24 1 6 18 2 6 20 1 7 19 2 7 23 1 8 21 1 8 25 2 9 22 1 9 24 2 10 12 1 10 13 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 15 26 1 16 25 1 17 22 1 17 27 1 18 19 1 20 23 2 21 22 2 23 27 1 24 25 1 26 27 1', 'C19H12O7', 352.207, 'C', '4_226', 2915, '', '', '3', 1, NULL, NULL),
(11257, 'Elliptone', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]5[cH:4][c:4001]4O[CH2:6][CH:6001]3O[c:7001]1[c:11001]([cH:11][cH:10][c:9]2o[cH:102][cH:101][c:8]12)[C:12](=O)[CH:12001]3[c:1001]4[cH:1][c:2]5O[CH3:2001]', 'COc5cc4OCC3Oc1c(ccc2occc12)C(=O)C3c4cc5OC', '[CH3:56]O[c:147]5[cH:100][c:145]4O[CH2:65][CH:72]3O[c:158]1[c:115]([cH:122][cH:105][c:159]2o[cH:143][cH:103][c:112]12)[C:187](=O)[CH:44]3[c:103]4[cH:109][c:142]5O[CH3:55]', '26 30 C:3001 22.10 -9.15 C:2001 19.68 -6.34 O 14.83 -9.15 C:102 10.73 -14.86 C:11 12.41 -10.55 C:101 12.12 -14.71 C:10 11.19 -11.25 C:4 19.68 -10.55 C:1 17.25 -9.15 C:6 17.25 -13.34 O 20.89 -8.45 O 18.46 -7.05 O 18.46 -12.65 O 14.83 -13.34 O 10.15 -13.58 C:12 14.83 -10.55 C:3 19.68 -9.15 C:2 18.46 -8.45 C:4001 18.46 -11.25 C:11001 13.61 -11.25 C:1001 17.25 -10.55 C:7001 13.61 -12.65 C:9 11.19 -12.65 C:8 12.41 -13.34 C:6001 16.04 -12.65 C:12001 16.04 -11.25 1 11 1 2 12 1 3 16 2 4 6 2 4 15 1 5 7 2 5 20 1 6 24 1 7 23 1 8 17 2 8 19 1 9 18 2 9 21 1 10 13 1 10 25 1 11 17 1 12 18 1 13 19 1 14 22 1 14 25 1 15 23 1 16 20 1 16 26 1 17 18 1 19 21 2 20 22 2 21 26 1 22 24 1 23 24 2 25 26 1', '26 30 C 22.10 -9.15 C 19.68 -6.34 O 14.83 -9.15 C 10.73 -14.86 C 12.41 -10.55 C 12.12 -14.71 C 11.19 -11.25 C 19.68 -10.55 C 17.25 -9.15 C 17.25 -13.34 O 20.89 -8.45 O 18.46 -7.05 O 18.46 -12.65 O 14.83 -13.34 O 10.15 -13.58 C 14.83 -10.55 C 19.68 -9.15 C 18.46 -8.45 C 18.46 -11.25 C 13.61 -11.25 C 17.25 -10.55 C 13.61 -12.65 C 11.19 -12.65 C 12.41 -13.34 C 16.04 -12.65 C 16.04 -11.25 1 11 1 2 12 1 3 16 2 4 6 2 4 15 1 5 7 2 5 20 1 6 24 1 7 23 1 8 17 2 8 19 1 9 18 2 9 21 1 10 13 1 10 25 1 11 17 1 12 18 1 13 19 1 14 22 1 14 25 1 15 23 1 16 20 1 16 26 1 17 18 1 19 21 2 20 22 2 21 26 1 22 24 1 23 24 2 25 26 1', '26 30 C:56 22.10 -9.15 C:55 19.68 -6.34 O 14.83 -9.15 C:143 10.73 -14.86 C:122 12.41 -10.55 C:103 12.12 -14.71 C:105 11.19 -11.25 C:100 19.68 -10.55 C:109 17.25 -9.15 C:65 17.25 -13.34 O 20.89 -8.45 O 18.46 -7.05 O 18.46 -12.65 O 14.83 -13.34 O 10.15 -13.58 C:187 14.83 -10.55 C:147 19.68 -9.15 C:142 18.46 -8.45 C:145 18.46 -11.25 C:115 13.61 -11.25 C:103 17.25 -10.55 C:158 13.61 -12.65 C:159 11.19 -12.65 C:112 12.41 -13.34 C:72 16.04 -12.65 C:44 16.04 -11.25 1 11 1 2 12 1 3 16 2 4 6 2 4 15 1 5 7 2 5 20 1 6 24 1 7 23 1 8 17 2 8 19 1 9 18 2 9 21 1 10 13 1 10 25 1 11 17 1 12 18 1 13 19 1 14 22 1 14 25 1 15 23 1 16 20 1 16 26 1 17 18 1 19 21 2 20 22 2 21 26 1 22 24 1 23 24 2 25 26 1', 'C20H16O6', 352.21, 'C', '4_217', 2937, '', '', '3', 1, NULL, NULL),
(11258, 'Malaccol', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]3[cH:4][c:4001]2O[CH2:6][CH:6001]1O[c:7001]4[c:11001]([C:12](=O)[CH:12001]1[c:1001]2[cH:1][c:2]3O[CH3:2001])[c:11](O)[cH:10][c:9]5o[cH:102][cH:101][c:8]45', 'COc3cc2OCC1Oc4c(C(=O)C1c2cc3OC)c(O)cc5occc45', '[CH3:56]O[c:150]3[cH:101][c:147]2O[CH2:66][CH:73]1O[c:162]4[c:101]([C:196](=O)[CH:44]1[c:104]2[cH:110][c:144]3O[CH3:56])[c:161](O)[cH:93][c:161]5o[cH:144][cH:104][c:103]45', '27 31 C:3001 22.12 -9.17 C:2001 19.69 -6.34 O 14.84 -9.16 O 12.42 -9.17 C:102 10.74 -14.87 C:101 12.13 -14.72 C:4 19.69 -10.56 C:1 17.26 -9.17 C:10 11.20 -11.26 C:6 17.26 -13.35 O 20.90 -8.46 O 18.47 -7.05 O 18.47 -12.66 O 14.84 -13.35 O 10.16 -13.59 C:12 14.84 -10.56 C:11 12.42 -10.56 C:3 19.69 -9.17 C:2 18.47 -8.46 C:4001 18.47 -11.26 C:1001 17.26 -10.56 C:7001 13.62 -12.66 C:11001 13.62 -11.26 C:9 11.20 -12.66 C:8 12.42 -13.35 C:6001 16.05 -12.66 C:12001 16.05 -11.26 1 11 1 2 12 1 3 16 2 4 17 1 5 6 2 5 15 1 6 25 1 7 18 2 7 20 1 8 19 2 8 21 1 9 17 2 9 24 1 10 13 1 10 26 1 11 18 1 12 19 1 13 20 1 14 22 1 14 26 1 15 24 1 16 23 1 16 27 1 17 23 1 18 19 1 20 21 2 21 27 1 22 23 2 22 25 1 24 25 2 26 27 1', '27 31 C 22.12 -9.17 C 19.69 -6.34 O 14.84 -9.16 O 12.42 -9.17 C 10.74 -14.87 C 12.13 -14.72 C 19.69 -10.56 C 17.26 -9.17 C 11.20 -11.26 C 17.26 -13.35 O 20.90 -8.46 O 18.47 -7.05 O 18.47 -12.66 O 14.84 -13.35 O 10.16 -13.59 C 14.84 -10.56 C 12.42 -10.56 C 19.69 -9.17 C 18.47 -8.46 C 18.47 -11.26 C 17.26 -10.56 C 13.62 -12.66 C 13.62 -11.26 C 11.20 -12.66 C 12.42 -13.35 C 16.05 -12.66 C 16.05 -11.26 1 11 1 2 12 1 3 16 2 4 17 1 5 6 2 5 15 1 6 25 1 7 18 2 7 20 1 8 19 2 8 21 1 9 17 2 9 24 1 10 13 1 10 26 1 11 18 1 12 19 1 13 20 1 14 22 1 14 26 1 15 24 1 16 23 1 16 27 1 17 23 1 18 19 1 20 21 2 21 27 1 22 23 2 22 25 1 24 25 2 26 27 1', '27 31 C:56 22.12 -9.17 C:56 19.69 -6.34 O 14.84 -9.16 O 12.42 -9.17 C:144 10.74 -14.87 C:104 12.13 -14.72 C:101 19.69 -10.56 C:110 17.26 -9.17 C:93 11.20 -11.26 C:66 17.26 -13.35 O 20.90 -8.46 O 18.47 -7.05 O 18.47 -12.66 O 14.84 -13.35 O 10.16 -13.59 C:196 14.84 -10.56 C:161 12.42 -10.56 C:150 19.69 -9.17 C:144 18.47 -8.46 C:147 18.47 -11.26 C:104 17.26 -10.56 C:162 13.62 -12.66 C:101 13.62 -11.26 C:161 11.20 -12.66 C:103 12.42 -13.35 C:73 16.05 -12.66 C:44 16.05 -11.26 1 11 1 2 12 1 3 16 2 4 17 1 5 6 2 5 15 1 6 25 1 7 18 2 7 20 1 8 19 2 8 21 1 9 17 2 9 24 1 10 13 1 10 26 1 11 18 1 12 19 1 13 20 1 14 22 1 14 26 1 15 24 1 16 23 1 16 27 1 17 23 1 18 19 1 20 21 2 21 27 1 22 23 2 22 25 1 24 25 2 26 27 1', 'C20H16O7', 368.21, 'C', '4_222', 2937, '', '', '3', 1, NULL, NULL),
(11259, '', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]5[cH:4][c:4001]4O[CH2:6][CH:6001]3O[c:7001]1[c:11001]([cH:11][cH:10][c:9]2o[c:102]([CH:103]([CH3:105])[CH3:104])[cH:101][c:8]12)[C:12](=O)[CH:12001]3[c:1001]4[cH:1][c:2]5O[CH3:2001]', 'COc5cc4OCC3Oc1c(ccc2oc(C(C)C)cc12)C(=O)C3c4cc5OC', '[CH3:56]O[c:150]5[cH:101][c:147]4O[CH2:66][CH:73]3O[c:155]1[c:108]([cH:123][cH:106][c:160]2o[c:9999]([CH:9999]([CH3:9999])[CH3:9999])[cH:36][c:113]12)[C:190](=O)[CH:45]3[c:105]4[cH:110][c:144]5O[CH3:9999]', '29 33 C:3001 22.84 -7.92 C:2001 20.41 -5.10 C:105 11.48 -16.05 C:104 9.37 -14.85 O 15.55 -7.92 C:11 13.13 -9.32 C:10 11.91 -10.02 C:4 20.41 -9.32 C:1 17.97 -7.92 C:101 12.84 -13.48 C:6 17.97 -12.11 O 21.62 -7.22 O 19.19 -5.81 O 19.19 -11.42 O 15.55 -12.11 O 10.88 -12.35 C:12 15.55 -9.32 C:3 20.41 -7.92 C:2 19.19 -7.22 C:4001 19.19 -10.02 C:11001 14.33 -10.02 C:102 11.48 -13.63 C:1001 17.97 -9.32 C:7001 14.33 -11.42 C:9 11.91 -11.42 C:8 13.13 -12.11 C:103 10.77 -14.85 C:6001 16.76 -11.42 C:12001 16.76 -10.02 1 12 1 2 13 1 3 27 1 4 27 1 5 17 2 6 7 2 6 21 1 7 25 1 8 18 2 8 20 1 9 19 2 9 23 1 10 22 2 10 26 1 11 14 1 11 28 1 12 18 1 13 19 1 14 20 1 15 24 1 15 28 1 16 22 1 16 25 1 17 21 1 17 29 1 18 19 1 20 23 2 21 24 2 22 27 1 23 29 1 24 26 1 25 26 2 28 29 1', '29 33 C 22.84 -7.92 C 20.41 -5.10 C 11.48 -16.05 C 9.37 -14.85 O 15.55 -7.92 C 13.13 -9.32 C 11.91 -10.02 C 20.41 -9.32 C 17.97 -7.92 C 12.84 -13.48 C 17.97 -12.11 O 21.62 -7.22 O 19.19 -5.81 O 19.19 -11.42 O 15.55 -12.11 O 10.88 -12.35 C 15.55 -9.32 C 20.41 -7.92 C 19.19 -7.22 C 19.19 -10.02 C 14.33 -10.02 C 11.48 -13.63 C 17.97 -9.32 C 14.33 -11.42 C 11.91 -11.42 C 13.13 -12.11 C 10.77 -14.85 C 16.76 -11.42 C 16.76 -10.02 1 12 1 2 13 1 3 27 1 4 27 1 5 17 2 6 7 2 6 21 1 7 25 1 8 18 2 8 20 1 9 19 2 9 23 1 10 22 2 10 26 1 11 14 1 11 28 1 12 18 1 13 19 1 14 20 1 15 24 1 15 28 1 16 22 1 16 25 1 17 21 1 17 29 1 18 19 1 20 23 2 21 24 2 22 27 1 23 29 1 24 26 1 25 26 2 28 29 1', '29 33 C:56 22.84 -7.92 C 20.41 -5.10 C 11.48 -16.05 C 9.37 -14.85 O 15.55 -7.92 C:123 13.13 -9.32 C:106 11.91 -10.02 C:101 20.41 -9.32 C:110 17.97 -7.92 C:36 12.84 -13.48 C:66 17.97 -12.11 O 21.62 -7.22 O 19.19 -5.81 O 19.19 -11.42 O 15.55 -12.11 O 10.88 -12.35 C:190 15.55 -9.32 C:150 20.41 -7.92 C:144 19.19 -7.22 C:147 19.19 -10.02 C:108 14.33 -10.02 C 11.48 -13.63 C:105 17.97 -9.32 C:155 14.33 -11.42 C:160 11.91 -11.42 C:113 13.13 -12.11 C 10.77 -14.85 C:73 16.76 -11.42 C:45 16.76 -10.02 1 12 1 2 13 1 3 27 1 4 27 1 5 17 2 6 7 2 6 21 1 7 25 1 8 18 2 8 20 1 9 19 2 9 23 1 10 22 2 10 26 1 11 14 1 11 28 1 12 18 1 13 19 1 14 20 1 15 24 1 15 28 1 16 22 1 16 25 1 17 21 1 17 29 1 18 19 1 20 23 2 21 24 2 22 27 1 23 29 1 24 26 1 25 26 2 28 29 1', 'C23H22O6', 394.242, 'C', '4_223', 2937, '', '', '3', 1, NULL, NULL),
(11260, 'Dihydroelliptone', '', 'Flavonoids', 'Rotenoids', '', '[H][C@@:6001]25[CH2:6]O[c:4001]1[cH:4][c:3](O[CH3:3001])[c:2](O[CH3:2001])[cH:1][c:1001]1[C@:12001]2([H])[C:12](=O)[c:11001]4[cH:11][cH:10][c:9]3O[CH2:102][CH2:101][c:8]3[c:7001]4O5', '[H][C@@]25COc1cc(OC)c(OC)cc1[C@]2([H])C(=O)c4ccc3OCCc3c4O5', '[H][C@@:72]25[CH2:66]O[c:147]1[cH:101][c:150](O[CH3:56])[c:144](O[CH3:56])[cH:110][c:105]1[C@:45]2([H])[C:189](=O)[c:113]4[cH:130][cH:105][c:168]3O[CH2:73][CH2:26][c:113]3[c:158]4O5', '28 32 H 16.10 -13.67 H 16.10 -10.20 C:3001 22.22 -9.08 C:2001 19.80 -6.27 O 14.86 -9.08 C:10 11.14 -11.22 C:11 12.38 -10.50 C:4 19.80 -10.50 C:1 17.32 -9.08 C:102 10.67 -14.91 C:101 12.09 -14.76 C:6 17.32 -13.36 O 21.01 -8.37 O 18.56 -6.97 O 10.08 -13.60 O 18.56 -12.64 O 14.86 -13.36 C:12 14.86 -10.50 C:3 19.80 -9.08 C:2 18.56 -8.37 C:9 11.14 -12.64 C:4001 18.56 -11.22 C:11001 13.62 -11.22 C:1001 17.32 -10.50 C:8 12.38 -13.36 C:7001 13.62 -12.64 C:6001 16.10 -12.64 C:12001 16.10 -11.22 27 1 -2 28 2 -2 3 13 1 4 14 1 5 18 2 6 7 2 6 21 1 7 23 1 8 19 2 8 22 1 9 20 2 9 24 1 10 11 1 10 15 1 11 25 1 12 16 1 12 27 1 13 19 1 14 20 1 15 21 1 16 22 1 17 26 1 17 27 1 18 23 1 18 28 1 19 20 1 21 25 2 22 24 2 23 26 2 24 28 1 25 26 1 27 28 1', '28 32 H 16.10 -13.67 H 16.10 -10.20 C 22.22 -9.08 C 19.80 -6.27 O 14.86 -9.08 C 11.14 -11.22 C 12.38 -10.50 C 19.80 -10.50 C 17.32 -9.08 C 10.67 -14.91 C 12.09 -14.76 C 17.32 -13.36 O 21.01 -8.37 O 18.56 -6.97 O 10.08 -13.60 O 18.56 -12.64 O 14.86 -13.36 C 14.86 -10.50 C 19.80 -9.08 C 18.56 -8.37 C 11.14 -12.64 C 18.56 -11.22 C 13.62 -11.22 C 17.32 -10.50 C 12.38 -13.36 C 13.62 -12.64 C 16.10 -12.64 C 16.10 -11.22 27 1 -2 28 2 -2 3 13 1 4 14 1 5 18 2 6 7 2 6 21 1 7 23 1 8 19 2 8 22 1 9 20 2 9 24 1 10 11 1 10 15 1 11 25 1 12 16 1 12 27 1 13 19 1 14 20 1 15 21 1 16 22 1 17 26 1 17 27 1 18 23 1 18 28 1 19 20 1 21 25 2 22 24 2 23 26 2 24 28 1 25 26 1 27 28 1', '28 32 H 16.10 -13.67 H 16.10 -10.20 C:56 22.22 -9.08 C:56 19.80 -6.27 O 14.86 -9.08 C:105 11.14 -11.22 C:130 12.38 -10.50 C:101 19.80 -10.50 C:110 17.32 -9.08 C:73 10.67 -14.91 C:26 12.09 -14.76 C:66 17.32 -13.36 O 21.01 -8.37 O 18.56 -6.97 O 10.08 -13.60 O 18.56 -12.64 O 14.86 -13.36 C:189 14.86 -10.50 C:150 19.80 -9.08 C:144 18.56 -8.37 C:168 11.14 -12.64 C:147 18.56 -11.22 C:113 13.62 -11.22 C:105 17.32 -10.50 C:113 12.38 -13.36 C:158 13.62 -12.64 C:72 16.10 -12.64 C:45 16.10 -11.22 27 1 -2 28 2 -2 3 13 1 4 14 1 5 18 2 6 7 2 6 21 1 7 23 1 8 19 2 8 22 1 9 20 2 9 24 1 10 11 1 10 15 1 11 25 1 12 16 1 12 27 1 13 19 1 14 20 1 15 21 1 16 22 1 17 26 1 17 27 1 18 23 1 18 28 1 19 20 1 21 25 2 22 24 2 23 26 2 24 28 1 25 26 1 27 28 1', 'C20H18O6', 354.226, 'C', '4_218', 2937, '', '', '3', 1, NULL, NULL),
(11261, '', '', 'Flavonoids', 'Rotenoids', '', '[H][C@@:12001]46[C:12](=O)[c:11001]3[cH:11][cH:10][c:9]2O[C@H:102]([C:103](=[CH2:104])[CH2:105]O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[CH2:101][c:8]2[c:7001]3O[C@:6001]4(O)[CH2:6]O[c:4001]5[cH:4][c:3](O[CH3:3001])[c:2](O[CH3:2001])[cH:1][c:1001]56', '[H][C@@]46C(=O)c3ccc2O[C@H](C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Cc2c3O[C@]4(O)COc5cc(OC)c(OC)cc56', '[H][C@@:62]46[C:191](=O)[c:113]3[cH:129][cH:105][c:166]2O[C@H:9999]([C:9999](=[CH2:9999])[CH2:9999]O[C@@H:105]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]1O)[CH2:9999][c:113]2[c:157]3O[C@:76]4(O)[CH2:68]O[c:148]5[cH:101][c:151](O[CH3:56])[c:143](O[CH3:55])[cH:111][c:110]56', '43 48 H 19.98 -7.74 C:104 14.60 -14.89 C:3001 26.05 -6.61 C:2001 23.65 -3.83 O 18.75 -6.61 O 8.36 -11.25 O 6.25 -14.89 O 7.67 -17.29 O 10.45 -17.29 O 19.98 -11.55 C:10 15.05 -8.75 C:11 16.28 -8.03 C:4 23.65 -8.03 C:1 21.19 -6.61 C:206 7.67 -12.47 C:105 12.50 -13.67 C:6 21.19 -10.88 C:101 15.99 -12.27 O 24.85 -5.91 O 22.42 -4.53 O 22.42 -10.16 O 11.82 -14.86 O 14.00 -11.12 O 9.75 -13.67 O 18.75 -10.88 C:103 13.90 -13.67 C:12 18.75 -8.03 C:3 23.65 -6.61 C:2 22.42 -5.91 C:4001 22.42 -8.75 C:9 15.05 -10.16 C:11001 17.51 -8.75 C:1001 21.19 -8.03 C:8 16.28 -10.88 C:7001 17.51 -10.16 C:102 14.60 -12.42 C:205 8.36 -13.67 C:204 7.67 -14.88 C:203 8.36 -16.07 C:202 9.75 -16.07 C:201 10.45 -14.86 C:12001 19.98 -8.75 C:6001 19.98 -10.16 42 1 -2 2 26 2 3 19 1 4 20 1 5 27 2 6 15 1 38 7 -2 39 8 -1 40 9 -2 43 10 -2 11 12 2 11 31 1 12 32 1 13 28 2 13 30 1 14 29 2 14 33 1 37 15 -1 16 22 1 16 26 1 17 21 1 17 43 1 18 34 1 18 36 1 19 28 1 20 29 1 21 30 1 41 22 -1 23 31 1 23 36 1 24 37 1 24 41 1 25 35 1 25 43 1 36 26 -1 27 32 1 27 42 1 28 29 1 30 33 2 31 34 2 32 35 2 33 42 1 34 35 1 37 38 1 38 39 1 39 40 1 40 41 1 42 43 1', '43 48 H 19.98 -7.74 C 14.60 -14.89 C 26.05 -6.61 C 23.65 -3.83 O 18.75 -6.61 O 8.36 -11.25 O 6.25 -14.89 O 7.67 -17.29 O 10.45 -17.29 O 19.98 -11.55 C 15.05 -8.75 C 16.28 -8.03 C 23.65 -8.03 C 21.19 -6.61 C 7.67 -12.47 C 12.50 -13.67 C 21.19 -10.88 C 15.99 -12.27 O 24.85 -5.91 O 22.42 -4.53 O 22.42 -10.16 O 11.82 -14.86 O 14.00 -11.12 O 9.75 -13.67 O 18.75 -10.88 C 13.90 -13.67 C 18.75 -8.03 C 23.65 -6.61 C 22.42 -5.91 C 22.42 -8.75 C 15.05 -10.16 C 17.51 -8.75 C 21.19 -8.03 C 16.28 -10.88 C 17.51 -10.16 C 14.60 -12.42 C 8.36 -13.67 C 7.67 -14.88 C 8.36 -16.07 C 9.75 -16.07 C 10.45 -14.86 C 19.98 -8.75 C 19.98 -10.16 42 1 -2 2 26 2 3 19 1 4 20 1 5 27 2 6 15 1 38 7 -2 39 8 -1 40 9 -2 43 10 -2 11 12 2 11 31 1 12 32 1 13 28 2 13 30 1 14 29 2 14 33 1 37 15 -1 16 22 1 16 26 1 17 21 1 17 43 1 18 34 1 18 36 1 19 28 1 20 29 1 21 30 1 41 22 -1 23 31 1 23 36 1 24 37 1 24 41 1 25 35 1 25 43 1 36 26 -1 27 32 1 27 42 1 28 29 1 30 33 2 31 34 2 32 35 2 33 42 1 34 35 1 37 38 1 38 39 1 39 40 1 40 41 1 42 43 1', '43 48 H 19.98 -7.74 C 14.60 -14.89 C:56 26.05 -6.61 C:55 23.65 -3.83 O 18.75 -6.61 O 8.36 -11.25 O 6.25 -14.89 O 7.67 -17.29 O 10.45 -17.29 O 19.98 -11.55 C:105 15.05 -8.75 C:129 16.28 -8.03 C:101 23.65 -8.03 C:111 21.19 -6.61 C:62 7.67 -12.47 C 12.50 -13.67 C:68 21.19 -10.88 C 15.99 -12.27 O 24.85 -5.91 O 22.42 -4.53 O 22.42 -10.16 O 11.82 -14.86 O 14.00 -11.12 O 9.75 -13.67 O 18.75 -10.88 C 13.90 -13.67 C:191 18.75 -8.03 C:151 23.65 -6.61 C:143 22.42 -5.91 C:148 22.42 -8.75 C:166 15.05 -10.16 C:113 17.51 -8.75 C:110 21.19 -8.03 C:113 16.28 -10.88 C:157 17.51 -10.16 C 14.60 -12.42 C:78 8.36 -13.67 C:71 7.67 -14.88 C:79 8.36 -16.07 C:74 9.75 -16.07 C:105 10.45 -14.86 C:62 19.98 -8.75 C:76 19.98 -10.16 42 1 -2 2 26 2 3 19 1 4 20 1 5 27 2 6 15 1 38 7 -2 39 8 -1 40 9 -2 43 10 -2 11 12 2 11 31 1 12 32 1 13 28 2 13 30 1 14 29 2 14 33 1 37 15 -1 16 22 1 16 26 1 17 21 1 17 43 1 18 34 1 18 36 1 19 28 1 20 29 1 21 30 1 41 22 -1 23 31 1 23 36 1 24 37 1 24 41 1 25 35 1 25 43 1 36 26 -1 27 32 1 27 42 1 28 29 1 30 33 2 31 34 2 32 35 2 33 42 1 34 35 1 37 38 1 38 39 1 39 40 1 40 41 1 42 43 1', 'C29H32O13', 588.31, 'P', '4_235', 2900, '', '', '3', 1, NULL, NULL),
(11262, '', '', 'Flavonoids', 'Rotenoids', '', '[CH3:3001]O[c:3]4[cH:4][c:4001]3O[CH2:6][CH:6001]2O[c:7001]1[c:11001]([cH:11][cH:10][c:9](O[C:9001]([CH3:9002])=O)[c:8]1[CH2:8001][CH:8002]=[C:8003]([CH3:8004])[CH3:8005])[C:12]([C:101]([CH3:102])=O)=[C:12001]2[c:1001]3[cH:1][c:2]4O[CH3:2001]', 'COc4cc3OCC2Oc1c(ccc(OC(C)=O)c1CC=C(C)C)C(C(C)=O)=C2c3cc4OC', '[CH3:56]O[c:150]4[cH:101][c:9999]3O[CH2:7][CH:73]2O[c:9999]1[c:119]([cH:122][cH:116][c:9999](O[C:169]([CH3:21])=O)[c:119]1[CH2:23][CH:121]=[C:134]([CH3:26])[CH3:18])[C:9999]([C:168]([CH3:9999])=O)=[C:132]2[c:109]3[cH:110][c:144]4O[CH3:56]', '34 37 C:3001 23.41 -7.81 C:2001 20.96 -4.98 C:8004 11.27 -16.18 C:8005 13.71 -16.18 C:9002 8.86 -12.00 C:102 14.95 -7.08 O 10.07 -9.90 O 17.33 -7.08 C:8002 12.49 -14.09 C:10 12.49 -9.90 C:11 13.71 -9.20 C:4 20.96 -9.20 C:1 18.54 -7.81 C:8001 13.71 -13.40 C:6 18.54 -12.00 O 22.19 -7.08 O 19.74 -5.68 O 19.74 -11.30 O 11.27 -12.00 O 16.12 -12.00 C:8003 12.49 -15.47 C:9001 10.07 -11.30 C:101 16.12 -7.81 C:12 16.12 -9.20 C:12001 17.33 -9.90 C:3 20.96 -7.81 C:2 19.74 -7.08 C:9 12.49 -11.30 C:4001 19.74 -9.90 C:11001 14.90 -9.90 C:1001 18.54 -9.20 C:8 13.71 -12.00 C:7001 14.90 -11.30 C:6001 17.33 -11.30 1 16 1 2 17 1 3 21 1 4 21 1 5 22 1 6 23 1 7 22 2 8 23 2 9 14 1 9 21 2 10 11 2 10 28 1 11 30 1 12 26 2 12 29 1 13 27 2 13 31 1 14 32 1 15 18 1 15 34 1 16 26 1 17 27 1 18 29 1 19 22 1 19 28 1 20 33 1 20 34 1 23 24 1 24 25 2 24 30 1 25 31 1 25 34 1 26 27 1 28 32 2 29 31 2 30 33 2 32 33 1', '34 37 C 23.41 -7.81 C 20.96 -4.98 C 11.27 -16.18 C 13.71 -16.18 C 8.86 -12.00 C 14.95 -7.08 O 10.07 -9.90 O 17.33 -7.08 C 12.49 -14.09 C 12.49 -9.90 C 13.71 -9.20 C 20.96 -9.20 C 18.54 -7.81 C 13.71 -13.40 C 18.54 -12.00 O 22.19 -7.08 O 19.74 -5.68 O 19.74 -11.30 O 11.27 -12.00 O 16.12 -12.00 C 12.49 -15.47 C 10.07 -11.30 C 16.12 -7.81 C 16.12 -9.20 C 17.33 -9.90 C 20.96 -7.81 C 19.74 -7.08 C 12.49 -11.30 C 19.74 -9.90 C 14.90 -9.90 C 18.54 -9.20 C 13.71 -12.00 C 14.90 -11.30 C 17.33 -11.30 1 16 1 2 17 1 3 21 1 4 21 1 5 22 1 6 23 1 7 22 2 8 23 2 9 14 1 9 21 2 10 11 2 10 28 1 11 30 1 12 26 2 12 29 1 13 27 2 13 31 1 14 32 1 15 18 1 15 34 1 16 26 1 17 27 1 18 29 1 19 22 1 19 28 1 20 33 1 20 34 1 23 24 1 24 25 2 24 30 1 25 31 1 25 34 1 26 27 1 28 32 2 29 31 2 30 33 2 32 33 1', '34 37 C:56 23.41 -7.81 C:56 20.96 -4.98 C:26 11.27 -16.18 C:18 13.71 -16.18 C:21 8.86 -12.00 C 14.95 -7.08 O 10.07 -9.90 O 17.33 -7.08 C:121 12.49 -14.09 C:116 12.49 -9.90 C:122 13.71 -9.20 C:101 20.96 -9.20 C:110 18.54 -7.81 C:23 13.71 -13.40 C:7 18.54 -12.00 O 22.19 -7.08 O 19.74 -5.68 O 19.74 -11.30 O 11.27 -12.00 O 16.12 -12.00 C:134 12.49 -15.47 C:169 10.07 -11.30 C:168 16.12 -7.81 C 16.12 -9.20 C:132 17.33 -9.90 C:150 20.96 -7.81 C:144 19.74 -7.08 C 12.49 -11.30 C 19.74 -9.90 C:119 14.90 -9.90 C:109 18.54 -9.20 C:119 13.71 -12.00 C 14.90 -11.30 C:73 17.33 -11.30 1 16 1 2 17 1 3 21 1 4 21 1 5 22 1 6 23 1 7 22 2 8 23 2 9 14 1 9 21 2 10 11 2 10 28 1 11 30 1 12 26 2 12 29 1 13 27 2 13 31 1 14 32 1 15 18 1 15 34 1 16 26 1 17 27 1 18 29 1 19 22 1 19 28 1 20 33 1 20 34 1 23 24 1 24 25 2 24 30 1 25 31 1 25 34 1 26 27 1 28 32 2 29 31 2 30 33 2 32 33 1', 'C27H28O7', 464.285, 'C', '4_234', 2937, '', '', '3', 1, NULL, NULL),
(11263, 'Siphonellinol C', '', 'Terpenoids', 'Triterpenoids', 'Siphonellanes', '[H][C@@:7]23[CH2:8][CH2:9][C@:10]([CH3:29])(O)[C@H:11]([CH2:12][CH2:13][C:14]1=[C:15]([CH3:30])[CH2:16][CH2:17][C@@H:18](O)[C@@:19]1([CH3:31])[CH2:20][CH:21]=[CH:22][C:23]([CH3:24])([CH3:25])O)[C@@:1]2([CH3:26])[CH2:2][CH2:3][C@@H:4](O)[C@@:5]([CH3:27])([CH3:28])O3', '[H][C@@]23CC[C@](C)(O)[C@H](CCC1=C(C)CC[C@@H](O)[C@@]1(C)CC=CC(C)(C)O)[C@@]2(C)CC[C@@H](O)[C@@](C)(C)O3', '[H][C@@:76]23[CH2:27][CH2:39][C@:72]([CH3:31])(O)[C@H:56]([CH2:27][CH2:30][C:135]1=[C:129]([CH3:21])[CH2:33][CH2:26][C@@H:72](O)[C@@:44]1([CH3:21])[CH2:41][CH:124]=[CH:141][C:71]([CH3:30])([CH3:30])O)[C@@:43]2([CH3:13])[CH2:35][CH2:25][C@@H:77](O)[C@@:78]([CH3:21])([CH3:29])O3', '36 38 H 10.99 -9.48 C:30 15.67 -15.03 C:24 21.63 -7.31 C:25 19.23 -7.31 C:27 11.50 -6.61 C:28 12.81 -6.10 C:29 12.56 -14.01 C:31 16.82 -11.45 C:26 13.10 -9.22 O 14.75 -6.37 O 20.41 -12.07 O 20.41 -6.61 O 11.14 -14.01 C:21 19.23 -10.08 C:22 20.41 -9.38 C:20 19.23 -11.45 C:16 18.02 -14.92 C:13 15.59 -12.07 C:17 19.23 -14.26 C:12 14.33 -12.82 C:3 14.84 -8.75 C:9 10.61 -12.07 C:8 10.61 -10.65 C:2 14.44 -10.14 O 11.62 -8.49 C:15 16.82 -14.26 C:14 16.82 -12.82 C:4 14.05 -7.59 C:18 19.23 -12.82 C:11 13.10 -12.07 C:23 20.41 -8.01 C:5 12.56 -7.48 C:10 11.86 -12.82 C:7 11.86 -9.93 C:19 18.02 -12.15 C:1 13.10 -10.65 34 1 -2 2 26 1 3 31 1 4 31 1 32 5 -1 32 6 -2 33 7 -2 35 8 -1 36 9 -1 28 10 -2 29 11 -2 12 31 1 33 13 -1 14 15 2 14 16 1 15 31 1 35 16 -2 17 19 1 17 26 1 18 20 1 18 27 1 19 29 1 30 20 -1 21 24 1 21 28 1 22 23 1 22 33 1 23 34 1 24 36 1 25 32 1 25 34 1 26 27 2 27 35 1 28 32 1 29 35 1 30 33 1 30 36 1 34 36 1', '36 38 H 10.99 -9.48 C 15.67 -15.03 C 21.63 -7.31 C 19.23 -7.31 C 11.50 -6.61 C 12.81 -6.10 C 12.56 -14.01 C 16.82 -11.45 C 13.10 -9.22 O 14.75 -6.37 O 20.41 -12.07 O 20.41 -6.61 O 11.14 -14.01 C 19.23 -10.08 C 20.41 -9.38 C 19.23 -11.45 C 18.02 -14.92 C 15.59 -12.07 C 19.23 -14.26 C 14.33 -12.82 C 14.84 -8.75 C 10.61 -12.07 C 10.61 -10.65 C 14.44 -10.14 O 11.62 -8.49 C 16.82 -14.26 C 16.82 -12.82 C 14.05 -7.59 C 19.23 -12.82 C 13.10 -12.07 C 20.41 -8.01 C 12.56 -7.48 C 11.86 -12.82 C 11.86 -9.93 C 18.02 -12.15 C 13.10 -10.65 34 1 -2 2 26 1 3 31 1 4 31 1 32 5 -1 32 6 -2 33 7 -2 35 8 -1 36 9 -1 28 10 -2 29 11 -2 12 31 1 33 13 -1 14 15 2 14 16 1 15 31 1 35 16 -2 17 19 1 17 26 1 18 20 1 18 27 1 19 29 1 30 20 -1 21 24 1 21 28 1 22 23 1 22 33 1 23 34 1 24 36 1 25 32 1 25 34 1 26 27 2 27 35 1 28 32 1 29 35 1 30 33 1 30 36 1 34 36 1', '36 38 H 10.99 -9.48 C:21 15.67 -15.03 C:30 21.63 -7.31 C:30 19.23 -7.31 C:21 11.50 -6.61 C:29 12.81 -6.10 C:31 12.56 -14.01 C:21 16.82 -11.45 C:13 13.10 -9.22 O 14.75 -6.37 O 20.41 -12.07 O 20.41 -6.61 O 11.14 -14.01 C:124 19.23 -10.08 C:141 20.41 -9.38 C:41 19.23 -11.45 C:33 18.02 -14.92 C:30 15.59 -12.07 C:26 19.23 -14.26 C:27 14.33 -12.82 C:25 14.84 -8.75 C:39 10.61 -12.07 C:27 10.61 -10.65 C:35 14.44 -10.14 O 11.62 -8.49 C:129 16.82 -14.26 C:135 16.82 -12.82 C:77 14.05 -7.59 C:72 19.23 -12.82 C:56 13.10 -12.07 C:71 20.41 -8.01 C:78 12.56 -7.48 C:72 11.86 -12.82 C:76 11.86 -9.93 C:44 18.02 -12.15 C:43 13.10 -10.65 34 1 -2 2 26 1 3 31 1 4 31 1 32 5 -1 32 6 -2 33 7 -2 35 8 -1 36 9 -1 28 10 -2 29 11 -2 12 31 1 33 13 -1 14 15 2 14 16 1 15 31 1 35 16 -2 17 19 1 17 26 1 18 20 1 18 27 1 19 29 1 30 20 -1 21 24 1 21 28 1 22 23 1 22 33 1 23 34 1 24 36 1 25 32 1 25 34 1 26 27 2 27 35 1 28 32 1 29 35 1 30 33 1 30 36 1 34 36 1', 'C30H52O5', 492.326, 'C', 'np07_928_3', 2938, '', '', '1', 1, NULL, NULL),
(11264, 'Sipholenol I', '', 'Terpenoids', 'Triterpenoids', 'Sipholanes', '[H][C@@:7]45[CH2:8][CH2:9][C@:10]([CH3:27])(O)[C@H:11]([CH2:12][CH2:13][C@@:14]13O[C@:15]1([CH3:28])[C@H:16](O)[CH2:17][C@@:18]2([H])[C@:19]([CH3:29])(O)[CH2:20][CH2:21][C@@:22]2([H])[C@:23]3([CH3:30])[CH3:31])[C@@:1]4([CH3:24])[CH2:2][CH2:3][C@@H:4](O)[C@@:5]([CH3:26])([CH3:25])O5', '[H][C@@]45CC[C@](C)(O)[C@H](CC[C@@]13O[C@]1(C)[C@H](O)C[C@@]2([H])[C@](C)(O)CC[C@@]2([H])[C@]3(C)C)[C@@]4(C)CC[C@@H](O)[C@@](C)(C)O5', '[H][C@@:77]45[CH2:27][CH2:39][C@:73]([CH3:30])(O)[C@H:56]([CH2:21][CH2:37][C@@:70]13O[C@:66]1([CH3:17])[C@H:70](O)[CH2:31][C@@:39]2([H])[C@:72]([CH3:30])(O)[CH2:30][CH2:38][C@@:40]2([H])[C@:32]3([CH3:25])[CH3:36])[C@@:43]4([CH3:13])[CH2:35][CH2:25][C@@H:77](O)[C@@:78]([CH3:29])([CH3:21])O5', '39 43 H 11.03 -8.48 H 17.42 -14.59 H 20.44 -13.39 C:26 11.58 -5.54 C:25 12.88 -5.03 C:27 12.63 -13.05 C:29 21.40 -15.94 C:30 16.19 -14.47 C:31 15.55 -13.21 C:24 13.19 -8.19 C:28 18.09 -9.50 O 14.87 -5.30 O 20.44 -10.17 O 11.23 -13.05 O 21.54 -14.50 C:3 14.97 -7.72 C:12 14.45 -11.83 C:9 10.68 -11.09 C:20 19.28 -16.17 C:8 10.68 -9.63 C:2 14.56 -9.11 C:21 17.98 -15.59 C:13 15.71 -11.09 C:17 20.14 -12.56 O 11.69 -7.46 O 16.96 -10.42 C:4 14.17 -6.53 C:16 19.52 -11.26 C:11 13.19 -11.09 C:5 12.63 -6.42 C:10 11.93 -11.83 C:19 20.21 -15.10 C:23 16.96 -13.30 C:7 11.93 -8.91 C:22 18.09 -14.18 C:18 19.52 -13.87 C:1 13.19 -9.63 C:15 18.09 -10.92 C:14 16.96 -11.83 34 1 -2 35 2 -2 36 3 -2 30 4 -1 30 5 -2 31 6 -2 32 7 -1 33 8 -1 33 9 -2 37 10 -1 38 11 -1 27 12 -2 28 13 -2 31 14 -1 32 15 -2 16 21 1 16 27 1 17 23 1 29 17 -1 18 20 1 18 31 1 19 22 1 19 32 1 20 34 1 21 37 1 22 35 1 39 23 -1 24 28 1 24 36 1 25 30 1 25 34 1 26 38 1 26 39 1 27 30 1 28 38 1 29 31 1 29 37 1 32 36 1 33 35 1 33 39 1 34 37 1 35 36 1 38 39 1', '39 43 H 11.03 -8.48 H 17.42 -14.59 H 20.44 -13.39 C 11.58 -5.54 C 12.88 -5.03 C 12.63 -13.05 C 21.40 -15.94 C 16.19 -14.47 C 15.55 -13.21 C 13.19 -8.19 C 18.09 -9.50 O 14.87 -5.30 O 20.44 -10.17 O 11.23 -13.05 O 21.54 -14.50 C 14.97 -7.72 C 14.45 -11.83 C 10.68 -11.09 C 19.28 -16.17 C 10.68 -9.63 C 14.56 -9.11 C 17.98 -15.59 C 15.71 -11.09 C 20.14 -12.56 O 11.69 -7.46 O 16.96 -10.42 C 14.17 -6.53 C 19.52 -11.26 C 13.19 -11.09 C 12.63 -6.42 C 11.93 -11.83 C 20.21 -15.10 C 16.96 -13.30 C 11.93 -8.91 C 18.09 -14.18 C 19.52 -13.87 C 13.19 -9.63 C 18.09 -10.92 C 16.96 -11.83 34 1 -2 35 2 -2 36 3 -2 30 4 -1 30 5 -2 31 6 -2 32 7 -1 33 8 -1 33 9 -2 37 10 -1 38 11 -1 27 12 -2 28 13 -2 31 14 -1 32 15 -2 16 21 1 16 27 1 17 23 1 29 17 -1 18 20 1 18 31 1 19 22 1 19 32 1 20 34 1 21 37 1 22 35 1 39 23 -1 24 28 1 24 36 1 25 30 1 25 34 1 26 38 1 26 39 1 27 30 1 28 38 1 29 31 1 29 37 1 32 36 1 33 35 1 33 39 1 34 37 1 35 36 1 38 39 1', '39 43 H 11.03 -8.48 H 17.42 -14.59 H 20.44 -13.39 C:29 11.58 -5.54 C:21 12.88 -5.03 C:30 12.63 -13.05 C:30 21.40 -15.94 C:25 16.19 -14.47 C:36 15.55 -13.21 C:13 13.19 -8.19 C:17 18.09 -9.50 O 14.87 -5.30 O 20.44 -10.17 O 11.23 -13.05 O 21.54 -14.50 C:25 14.97 -7.72 C:21 14.45 -11.83 C:39 10.68 -11.09 C:30 19.28 -16.17 C:27 10.68 -9.63 C:35 14.56 -9.11 C:38 17.98 -15.59 C:37 15.71 -11.09 C:31 20.14 -12.56 O 11.69 -7.46 O 16.96 -10.42 C:77 14.17 -6.53 C:70 19.52 -11.26 C:56 13.19 -11.09 C:78 12.63 -6.42 C:73 11.93 -11.83 C:72 20.21 -15.10 C:32 16.96 -13.30 C:77 11.93 -8.91 C:40 18.09 -14.18 C:39 19.52 -13.87 C:43 13.19 -9.63 C:66 18.09 -10.92 C:70 16.96 -11.83 34 1 -2 35 2 -2 36 3 -2 30 4 -1 30 5 -2 31 6 -2 32 7 -1 33 8 -1 33 9 -2 37 10 -1 38 11 -1 27 12 -2 28 13 -2 31 14 -1 32 15 -2 16 21 1 16 27 1 17 23 1 29 17 -1 18 20 1 18 31 1 19 22 1 19 32 1 20 34 1 21 37 1 22 35 1 39 23 -1 24 28 1 24 36 1 25 30 1 25 34 1 26 38 1 26 39 1 27 30 1 28 38 1 29 31 1 29 37 1 32 36 1 33 35 1 33 39 1 34 37 1 35 36 1 38 39 1', 'C30H52O6', 508.341, 'C', 'np07_928_4', 2938, '', '', '1', 1, NULL, NULL),
(11265, '28-Formyl Sipholenol A', '', 'Terpenoids', 'Triterpenoids', 'Sipholanes', '[H][C@@:7]34[CH2:8][CH2:9][C@:10]([CH3:27])(O)[C@H:11]([CH2:12][CH2:13][C@H:14]2[C:15]([CH:28]=O)=[CH:16][CH2:17][C@@:18]1([H])[C@:19]([CH3:29])(O)[CH2:20][CH2:21][C@@:22]1([H])[C@:23]2([CH3:30])[CH3:31])[C@@:1]3([CH3:24])[CH2:2][CH2:3][C@@H:4](O)[C@@:5]([CH3:26])([CH3:25])O4', '[H][C@@]34CC[C@](C)(O)[C@H](CC[C@H]2C(C=O)=CC[C@@]1([H])[C@](C)(O)CC[C@@]1([H])[C@]2(C)C)[C@@]3(C)CC[C@@H](O)[C@@](C)(C)O4', '[H][C@@:76]34[CH2:27][CH2:39][C@:72]([CH3:30])(O)[C@H:56]([CH2:26][CH2:33][C@H:46]2[C:150]([CH:195]=O)=[CH:152][CH2:26][C@@:47]1([H])[C@:82]([CH3:26])(O)[CH2:37][CH2:25][C@@:53]1([H])[C@:35]2([CH3:29])[CH3:31])[C@@:43]3([CH3:13])[CH2:34][CH2:25][C@@H:77](O)[C@@:78]([CH3:29])([CH3:22])O4', '38 41 H 11.07 -8.46 H 20.44 -13.37 H 17.43 -14.55 C:26 11.62 -5.53 C:25 12.91 -5.02 C:30 16.21 -14.44 C:31 15.57 -13.19 C:27 12.66 -13.03 C:29 21.40 -15.90 C:24 13.22 -8.17 O 16.90 -8.76 O 14.89 -5.29 O 11.27 -13.03 O 21.54 -14.44 C:28 18.10 -9.48 C:16 19.53 -11.24 C:13 15.73 -11.07 C:12 14.48 -11.81 C:3 14.99 -7.70 C:17 20.15 -12.54 C:2 14.58 -9.09 C:9 10.71 -11.07 C:20 19.29 -16.13 C:8 10.71 -9.61 C:21 17.99 -15.55 O 11.73 -7.44 C:15 18.10 -10.89 C:4 14.20 -6.51 C:14 16.97 -11.81 C:11 13.22 -11.07 C:5 12.66 -6.40 C:23 16.97 -13.28 C:10 11.97 -11.81 C:19 20.22 -15.06 C:7 11.97 -8.89 C:18 19.53 -13.85 C:22 18.10 -14.15 C:1 13.22 -9.61 35 1 -2 36 2 -2 37 3 -2 31 4 -1 31 5 -2 32 6 -1 32 7 -2 33 8 -2 34 9 -1 38 10 -1 11 15 2 28 12 -2 33 13 -1 34 14 -2 15 27 1 16 20 1 16 27 2 17 18 1 29 17 -1 30 18 -1 19 21 1 19 28 1 20 36 1 21 38 1 22 24 1 22 33 1 23 25 1 23 34 1 24 35 1 25 37 1 26 31 1 26 35 1 27 29 1 28 31 1 29 32 1 30 33 1 30 38 1 32 37 1 34 36 1 35 38 1 36 37 1', '38 41 H 11.07 -8.46 H 20.44 -13.37 H 17.43 -14.55 C 11.62 -5.53 C 12.91 -5.02 C 16.21 -14.44 C 15.57 -13.19 C 12.66 -13.03 C 21.40 -15.90 C 13.22 -8.17 O 16.90 -8.76 O 14.89 -5.29 O 11.27 -13.03 O 21.54 -14.44 C 18.10 -9.48 C 19.53 -11.24 C 15.73 -11.07 C 14.48 -11.81 C 14.99 -7.70 C 20.15 -12.54 C 14.58 -9.09 C 10.71 -11.07 C 19.29 -16.13 C 10.71 -9.61 C 17.99 -15.55 O 11.73 -7.44 C 18.10 -10.89 C 14.20 -6.51 C 16.97 -11.81 C 13.22 -11.07 C 12.66 -6.40 C 16.97 -13.28 C 11.97 -11.81 C 20.22 -15.06 C 11.97 -8.89 C 19.53 -13.85 C 18.10 -14.15 C 13.22 -9.61 35 1 -2 36 2 -2 37 3 -2 31 4 -1 31 5 -2 32 6 -1 32 7 -2 33 8 -2 34 9 -1 38 10 -1 11 15 2 28 12 -2 33 13 -1 34 14 -2 15 27 1 16 20 1 16 27 2 17 18 1 29 17 -1 30 18 -1 19 21 1 19 28 1 20 36 1 21 38 1 22 24 1 22 33 1 23 25 1 23 34 1 24 35 1 25 37 1 26 31 1 26 35 1 27 29 1 28 31 1 29 32 1 30 33 1 30 38 1 32 37 1 34 36 1 35 38 1 36 37 1', '38 41 H 11.07 -8.46 H 20.44 -13.37 H 17.43 -14.55 C:29 11.62 -5.53 C:22 12.91 -5.02 C:29 16.21 -14.44 C:31 15.57 -13.19 C:30 12.66 -13.03 C:26 21.40 -15.90 C:13 13.22 -8.17 O 16.90 -8.76 O 14.89 -5.29 O 11.27 -13.03 O 21.54 -14.44 C:195 18.10 -9.48 C:152 19.53 -11.24 C:33 15.73 -11.07 C:26 14.48 -11.81 C:25 14.99 -7.70 C:26 20.15 -12.54 C:34 14.58 -9.09 C:39 10.71 -11.07 C:37 19.29 -16.13 C:27 10.71 -9.61 C:25 17.99 -15.55 O 11.73 -7.44 C:150 18.10 -10.89 C:77 14.20 -6.51 C:46 16.97 -11.81 C:56 13.22 -11.07 C:78 12.66 -6.40 C:35 16.97 -13.28 C:72 11.97 -11.81 C:82 20.22 -15.06 C:76 11.97 -8.89 C:47 19.53 -13.85 C:53 18.10 -14.15 C:43 13.22 -9.61 35 1 -2 36 2 -2 37 3 -2 31 4 -1 31 5 -2 32 6 -1 32 7 -2 33 8 -2 34 9 -1 38 10 -1 11 15 2 28 12 -2 33 13 -1 34 14 -2 15 27 1 16 20 1 16 27 2 17 18 1 29 17 -1 30 18 -1 19 21 1 19 28 1 20 36 1 21 38 1 22 24 1 22 33 1 23 25 1 23 34 1 24 35 1 25 37 1 26 31 1 26 35 1 27 29 1 28 31 1 29 32 1 30 33 1 30 38 1 32 37 1 34 36 1 35 38 1 36 37 1', 'C30H50O5', 490.342, 'C', 'np07_928_5', 2938, '', '', '1', 1, NULL, NULL),
(11266, '28-Hydroxy Sipholenol A', '', 'Terpenoids', 'Triterpenoids', 'Sipholanes', '[H][C@@:7]34[CH2:8][CH2:9][C@:10]([CH3:27])(O)[C@H:11]([CH2:12][CH2:13][C@H:14]2[C:15]([CH2:28]O)=[CH:16][CH2:17][C@@:18]1([H])[C@:19]([CH3:29])(O)[CH2:20][CH2:21][C@@:22]1([H])[C@@:23]2([CH3:31])[CH3:30])[C@@:1]3([CH3:24])[CH2:2][CH2:3][C@@H:4](O)[C@:5]([CH3:25])([CH3:26])O4', '[H][C@@]34CC[C@](C)(O)[C@H](CC[C@H]2C(CO)=CC[C@@]1([H])[C@](C)(O)CC[C@@]1([H])[C@@]2(C)C)[C@@]3(C)CC[C@@H](O)[C@](C)(C)O4', '[H][C@@:77]34[CH2:27][CH2:39][C@:73]([CH3:30])(O)[C@H:56]([CH2:27][CH2:34][C@H:54]2[C:146]([CH2:69]O)=[CH:120][CH2:26][C@@:49]1([H])[C@:82]([CH3:26])(O)[CH2:37][CH2:25][C@@:53]1([H])[C@@:36]2([CH3:32])[CH3:30])[C@@:43]3([CH3:13])[CH2:34][CH2:25][C@@H:77](O)[C@:78]([CH3:22])([CH3:29])O4', '38 41 H 11.08 -8.47 H 20.45 -13.38 H 17.44 -14.56 C:25 12.92 -5.02 C:26 11.63 -5.53 C:27 12.67 -13.04 C:29 21.42 -15.91 C:31 15.58 -13.20 C:30 16.22 -14.45 C:24 13.23 -8.18 O 16.90 -8.78 O 14.90 -5.29 O 11.28 -13.04 O 21.56 -14.45 C:16 19.54 -11.25 C:28 18.11 -9.49 C:17 20.16 -12.55 C:13 15.74 -11.08 C:12 14.49 -11.82 C:3 15.00 -7.70 C:9 10.72 -11.08 C:20 19.30 -16.14 C:2 14.59 -9.10 C:8 10.72 -9.62 C:21 18.00 -15.56 O 11.74 -7.44 C:15 18.11 -10.90 C:4 14.21 -6.51 C:14 16.98 -11.82 C:11 13.23 -11.08 C:5 12.67 -6.40 C:10 11.98 -11.82 C:19 20.23 -15.07 C:23 16.98 -13.29 C:7 11.98 -8.90 C:18 19.54 -13.86 C:22 18.11 -14.16 C:1 13.23 -9.62 35 1 -2 36 2 -2 37 3 -2 31 4 -2 31 5 -1 32 6 -2 33 7 -1 34 8 -2 34 9 -1 38 10 -1 11 16 1 28 12 -2 32 13 -1 33 14 -2 15 17 1 15 27 2 16 27 1 17 36 1 18 19 1 29 18 -1 30 19 -1 20 23 1 20 28 1 21 24 1 21 32 1 22 25 1 22 33 1 23 38 1 24 35 1 25 37 1 26 31 1 26 35 1 27 29 1 28 31 1 29 34 1 30 32 1 30 38 1 33 36 1 34 37 1 35 38 1 36 37 1', '38 41 H 11.08 -8.47 H 20.45 -13.38 H 17.44 -14.56 C 12.92 -5.02 C 11.63 -5.53 C 12.67 -13.04 C 21.42 -15.91 C 15.58 -13.20 C 16.22 -14.45 C 13.23 -8.18 O 16.90 -8.78 O 14.90 -5.29 O 11.28 -13.04 O 21.56 -14.45 C 19.54 -11.25 C 18.11 -9.49 C 20.16 -12.55 C 15.74 -11.08 C 14.49 -11.82 C 15.00 -7.70 C 10.72 -11.08 C 19.30 -16.14 C 14.59 -9.10 C 10.72 -9.62 C 18.00 -15.56 O 11.74 -7.44 C 18.11 -10.90 C 14.21 -6.51 C 16.98 -11.82 C 13.23 -11.08 C 12.67 -6.40 C 11.98 -11.82 C 20.23 -15.07 C 16.98 -13.29 C 11.98 -8.90 C 19.54 -13.86 C 18.11 -14.16 C 13.23 -9.62 35 1 -2 36 2 -2 37 3 -2 31 4 -2 31 5 -1 32 6 -2 33 7 -1 34 8 -2 34 9 -1 38 10 -1 11 16 1 28 12 -2 32 13 -1 33 14 -2 15 17 1 15 27 2 16 27 1 17 36 1 18 19 1 29 18 -1 30 19 -1 20 23 1 20 28 1 21 24 1 21 32 1 22 25 1 22 33 1 23 38 1 24 35 1 25 37 1 26 31 1 26 35 1 27 29 1 28 31 1 29 34 1 30 32 1 30 38 1 33 36 1 34 37 1 35 38 1 36 37 1', '38 41 H 11.08 -8.47 H 20.45 -13.38 H 17.44 -14.56 C:22 12.92 -5.02 C:29 11.63 -5.53 C:30 12.67 -13.04 C:26 21.42 -15.91 C:32 15.58 -13.20 C:30 16.22 -14.45 C:13 13.23 -8.18 O 16.90 -8.78 O 14.90 -5.29 O 11.28 -13.04 O 21.56 -14.45 C:120 19.54 -11.25 C:69 18.11 -9.49 C:26 20.16 -12.55 C:34 15.74 -11.08 C:27 14.49 -11.82 C:25 15.00 -7.70 C:39 10.72 -11.08 C:37 19.30 -16.14 C:34 14.59 -9.10 C:27 10.72 -9.62 C:25 18.00 -15.56 O 11.74 -7.44 C:146 18.11 -10.90 C:77 14.21 -6.51 C:54 16.98 -11.82 C:56 13.23 -11.08 C:78 12.67 -6.40 C:73 11.98 -11.82 C:82 20.23 -15.07 C:36 16.98 -13.29 C:77 11.98 -8.90 C:49 19.54 -13.86 C:53 18.11 -14.16 C:43 13.23 -9.62 35 1 -2 36 2 -2 37 3 -2 31 4 -2 31 5 -1 32 6 -2 33 7 -1 34 8 -2 34 9 -1 38 10 -1 11 16 1 28 12 -2 32 13 -1 33 14 -2 15 17 1 15 27 2 16 27 1 17 36 1 18 19 1 29 18 -1 30 19 -1 20 23 1 20 28 1 21 24 1 21 32 1 22 25 1 22 33 1 23 38 1 24 35 1 25 37 1 26 31 1 26 35 1 27 29 1 28 31 1 29 34 1 30 32 1 30 38 1 33 36 1 34 37 1 35 38 1 36 37 1', 'C30H52O5', 492.342, 'C', 'np07_928_6', 2938, '', '', '1', 1, NULL, NULL);
