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
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'[H][C@:81]8%10[CH2:32][C@@:57]7([H])[C@:31]6([H])[CH2:32][CH:122]=[C:140]5[CH2:37][C@@H:85](O[C@@H:101]3O[C@H:77]([CH2:61]O)[C@@H:78](O[C@@H:102]2O[C@@H:68]([CH3:19])[C@H:80](O[C@@H:103]1O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]1O)[C@@H:73](O)[C@H:73]2O)[C@H:78](O)[C@H:78]3O[C@@H:102]4O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]4O)[C@H:70](O)[CH2:46][C@:38]5([CH3:20])[C@@:50]6([H])[CH2:21][CH2:40][C@:41]7([CH3:16])[C@@:63]8([H])[C@H:42]([CH3:15])[C@@:109]9([CH2:32][CH2:29][C@@H:31]([CH3:17])[CH2:67]O9)O%10', '77 86 H 22.68 -10.96 H 18.67 -10.57 H 17.43 -12.04 H 19.98 -12.04 H 20.98 -8.37 C:27 27.19 -6.13 C:406 12.34 -5.71 C:206 5.06 -15.49 C:306 9.93 -7.09 C:21 21.75 -6.44 C:19 16.07 -10.21 C:18 19.98 -7.96 O 10.97 -9.21 O 12.27 -10.96 O 12.34 -2.93 O 5.06 -18.28 O 9.93 -1.53 O 7.49 -19.68 O 7.49 -2.93 O 9.93 -18.28 O 5.06 -9.92 O 5.06 -7.09 O 7.49 -14.18 C:6 17.43 -14.00 C:106 9.77 -9.92 C:7 18.67 -13.22 C:24 25.95 -8.21 C:26 24.73 -6.13 C:23 24.81 -8.98 C:11 17.43 -9.46 C:12 18.67 -8.69 C:4 14.80 -14.00 C:1 14.80 -10.96 C:15 21.33 -11.34 O 23.57 -6.88 O 9.93 -5.71 O 7.49 -15.49 O 8.64 -9.21 O 11.03 -11.95 O 12.27 -14.00 O 7.49 -5.71 O 7.49 -11.34 O 9.93 -15.49 O 23.57 -9.75 C:5 16.07 -13.22 C:25 25.95 -6.81 C:405 11.12 -5.02 C:205 6.26 -16.19 C:305 8.64 -7.81 C:2 13.52 -11.68 C:20 22.21 -7.81 C:404 11.12 -3.62 C:204 6.26 -17.59 C:403 9.93 -2.93 C:203 7.49 -18.28 C:402 8.70 -3.62 C:202 8.70 -17.59 C:302 6.26 -9.21 C:303 6.26 -7.81 C:103 8.64 -13.44 C:105 9.77 -11.34 C:3 13.52 -13.22 C:401 8.70 -5.02 C:201 8.70 -16.19 C:301 7.49 -9.92 C:101 11.03 -13.34 C:304 7.49 -7.09 C:104 8.64 -12.04 C:102 9.93 -14.09 C:16 22.21 -10.21 C:8 18.67 -11.68 C:9 17.43 -10.96 C:14 19.98 -10.96 C:10 16.07 -11.68 C:13 19.98 -9.46 C:17 21.33 -8.98 C:22 23.57 -8.28 70 1 -2 71 2 -1 72 3 -2 73 4 -2 76 5 -2 46 6 -2 47 7 -2 48 8 -2 49 9 -2 51 10 -2 74 11 -1 75 12 -1 13 25 1 50 14 -2 52 15 -1 53 16 -1 54 17 -2 55 18 -2 56 19 -2 57 20 -2 58 21 -2 59 22 -2 60 23 -1 24 26 1 24 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C:140 16.07 -13.22 C:31 25.95 -6.81 C:70 11.12 -5.02 C:70 6.26 -16.19 C:68 8.64 -7.81 C:70 13.52 -11.68 C:42 22.21 -7.81 C:74 11.12 -3.62 C:74 6.26 -17.59 C:73 9.93 -2.93 C:73 7.49 -18.28 C:73 8.70 -3.62 C:73 8.70 -17.59 C:73 6.26 -9.21 C:73 6.26 -7.81 C:78 8.64 -13.44 C:77 9.77 -11.34 C:85 13.52 -13.22 C:103 8.70 -5.02 C:102 8.70 -16.19 C:102 7.49 -9.92 C:101 11.03 -13.34 C:80 7.49 -7.09 C:78 8.64 -12.04 C:78 9.93 -14.09 C:81 22.21 -10.21 C:31 18.67 -11.68 C:50 17.43 -10.96 C:57 19.98 -10.96 C:38 16.07 -11.68 C:41 19.98 -9.46 C:63 21.33 -8.98 C:109 23.57 -8.28 70 1 -2 71 2 -1 72 3 -2 73 4 -2 76 5 -2 46 6 -2 47 7 -2 48 8 -2 49 9 -2 51 10 -2 74 11 -1 75 12 -1 13 25 1 50 14 -2 52 15 -1 53 16 -1 54 17 -2 55 18 -2 56 19 -2 57 20 -2 58 21 -2 59 22 -2 60 23 -1 24 26 1 24 45 2 61 25 -1 26 71 1 27 29 1 27 46 1 28 35 1 28 46 1 77 29 -1 30 31 1 30 72 1 31 75 1 32 45 1 32 62 1 33 50 1 33 74 1 34 70 1 34 73 1 77 35 -2 36 47 1 36 63 1 37 48 1 37 64 1 38 49 1 38 65 1 39 61 1 39 66 1 62 40 -1 66 40 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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
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(10593, 'Irisflavone A', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:6001]O[c:6]3[c:7](O)[cH:8][c:9]2o[c:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O)[c:3](O[CH3:3001])[c:4](=O)[c:10]2[c:5]3O', 'COc3c(O)cc2oc(c1ccccc1O)c(OC)c(=O)c2c3O', '[CH3:60]O[c:130]3[c:155](O)[cH:94][c:153]2o[c:156]([c:118]1[cH:130][cH:120][cH:133][cH:121][c:156]1O)[c:137](O[CH3:62])[c:175](=O)[c:106]2[c:152]3O', '24 26 C:6001 10.67 -11.61 C:3001 19.15 -13.72 O 16.74 -13.72 O 17.95 -7.42 O 11.88 -9.51 O 14.33 -13.72 C:104 21.58 -8.11 C:105 21.58 -9.51 C:103 20.37 -7.42 C:106 20.37 -10.21 C:8 14.33 -9.51 O 11.88 -12.32 O 19.15 -12.32 O 16.74 -9.51 C:102 19.15 -8.11 C:7 13.10 -10.21 C:5 14.33 -12.32 C:101 19.15 -9.51 C:6 13.10 -11.61 C:3 17.95 -11.61 C:2 17.95 -10.21 C:4 16.74 -12.32 C:9 15.53 -10.21 C:10 15.53 -11.61 1 12 1 2 13 1 3 22 2 4 15 1 5 16 1 6 17 1 7 8 2 7 9 1 8 10 1 9 15 2 10 18 2 11 16 1 11 23 2 12 19 1 13 20 1 14 21 1 14 23 1 15 18 1 16 19 2 17 19 1 17 24 2 18 21 1 20 21 2 20 22 1 22 24 1 23 24 1', '24 26 C 10.67 -11.61 C 19.15 -13.72 O 16.74 -13.72 O 17.95 -7.42 O 11.88 -9.51 O 14.33 -13.72 C 21.58 -8.11 C 21.58 -9.51 C 20.37 -7.42 C 20.37 -10.21 C 14.33 -9.51 O 11.88 -12.32 O 19.15 -12.32 O 16.74 -9.51 C 19.15 -8.11 C 13.10 -10.21 C 14.33 -12.32 C 19.15 -9.51 C 13.10 -11.61 C 17.95 -11.61 C 17.95 -10.21 C 16.74 -12.32 C 15.53 -10.21 C 15.53 -11.61 1 12 1 2 13 1 3 22 2 4 15 1 5 16 1 6 17 1 7 8 2 7 9 1 8 10 1 9 15 2 10 18 2 11 16 1 11 23 2 12 19 1 13 20 1 14 21 1 14 23 1 15 18 1 16 19 2 17 19 1 17 24 2 18 21 1 20 21 2 20 22 1 22 24 1 23 24 1', '24 26 C:60 10.67 -11.61 C:62 19.15 -13.72 O 16.74 -13.72 O 17.95 -7.42 O 11.88 -9.51 O 14.33 -13.72 C:133 21.58 -8.11 C:120 21.58 -9.51 C:121 20.37 -7.42 C:130 20.37 -10.21 C:94 14.33 -9.51 O 11.88 -12.32 O 19.15 -12.32 O 16.74 -9.51 C:156 19.15 -8.11 C:155 13.10 -10.21 C:152 14.33 -12.32 C:118 19.15 -9.51 C:130 13.10 -11.61 C:137 17.95 -11.61 C:156 17.95 -10.21 C:175 16.74 -12.32 C:153 15.53 -10.21 C:106 15.53 -11.61 1 12 1 2 13 1 3 22 2 4 15 1 5 16 1 6 17 1 7 8 2 7 9 1 8 10 1 9 15 2 10 18 2 11 16 1 11 23 2 12 19 1 13 20 1 14 21 1 14 23 1 15 18 1 16 19 2 17 19 1 17 24 2 18 21 1 20 21 2 20 22 1 22 24 1 23 24 1', 'C17H14O7', 330.178, 'C', 'np01_857_1', 2757, '', '', '1', 1, NULL, NULL),
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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
(10607, '', '3-O-(β-D-Xylopyranosyl)-24-O-(β-D-glucopyranosyl)-20,25-epoxycycloartane-3b,6a,16b,24a-tetrol', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]35[CH2:7][C@H:6](O)[C@@:5]2([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@@:13]6([CH3:18])[C@@:14]5([CH3:30])[CH2:15][C@H:16](O)[C@@:17]6([H])[C@@:20]8([CH3:21])[CH2:22][CH2:23][C@H:24](O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]7O)[C@:25]([CH3:26])([CH3:27])O8', '[H][C@@]35C[C@H](O)[C@@]2([H])[C@@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]24C[C@@]34CC[C@@]6(C)[C@@]5(C)C[C@H](O)[C@@]6([H])[C@@]8(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(C)O8', 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(10621, '4-Carbomethoxy-6-hydroxy-2-quinolone', '', 'Alkaloids', 'Quinolines', '', '[CH3:4002]O[C:4001](=O)[c:4]1[cH:3][c:2](=O)[nH][c:9]2[cH:8][cH:7][c:6](O)[cH:5][c:10]12', 'COC(=O)c1cc(=O)nc2ccc(O)cc12', '[CH3:53]O[C:166](=O)[c:116]1[cH:124][c:160](=O)[nH][c:139]2[cH:117][cH:121][c:152](O)[cH:110][c:133]12', '16 17 C:4002 16.10 -13.75 O 18.54 -12.35 O 19.77 -7.46 O 12.49 -10.26 C:7 13.70 -8.16 C:8 14.91 -7.46 C:3 18.54 -9.55 C:5 14.91 -10.26 N 17.33 -7.46 O 16.10 -12.35 C:4001 17.33 -11.66 C:6 13.70 -9.55 C:4 17.33 -10.26 C:2 18.54 -8.16 C:9 16.10 -8.16 C:10 16.10 -9.55 1 10 1 2 11 2 3 14 2 4 12 1 5 6 2 5 12 1 6 15 1 7 13 2 7 14 1 8 12 2 8 16 1 9 14 1 9 15 1 10 11 1 11 13 1 13 16 1 15 16 2', '16 17 C 16.10 -13.75 O 18.54 -12.35 O 19.77 -7.46 O 12.49 -10.26 C 13.70 -8.16 C 14.91 -7.46 C 18.54 -9.55 C 14.91 -10.26 N 17.33 -7.46 O 16.10 -12.35 C 17.33 -11.66 C 13.70 -9.55 C 17.33 -10.26 C 18.54 -8.16 C 16.10 -8.16 C 16.10 -9.55 1 10 1 2 11 2 3 14 2 4 12 1 5 6 2 5 12 1 6 15 1 7 13 2 7 14 1 8 12 2 8 16 1 9 14 1 9 15 1 10 11 1 11 13 1 13 16 1 15 16 2', '16 17 C:53 16.10 -13.75 O 18.54 -12.35 O 19.77 -7.46 O 12.49 -10.26 C:121 13.70 -8.16 C:117 14.91 -7.46 C:124 18.54 -9.55 C:110 14.91 -10.26 N 17.33 -7.46 O 16.10 -12.35 C:166 17.33 -11.66 C:152 13.70 -9.55 C:116 17.33 -10.26 C:160 18.54 -8.16 C:139 16.10 -8.16 C:133 16.10 -9.55 1 10 1 2 11 2 3 14 2 4 12 1 5 6 2 5 12 1 6 15 1 7 13 2 7 14 1 8 12 2 8 16 1 9 14 1 9 15 1 10 11 1 11 13 1 13 16 1 15 16 2', 'C11H8NO4', 218.122, 'D', 'np01_1579_1', 2767, '', '', '1', 1, NULL, NULL),
(10622, 'Macharistol', '', 'Flavonoids', 'Chalconoids', '', '[CH3:4001]O[c:4]2[c:5](O)[cH:6][c:1]([CH2:92][CH:91]=[CH:192][c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[c:2](O[CH3:2001])[c:3]2O', 'COc2c(O)cc(CC=Cc1ccccc1)c(OC)c2O', '[CH3:61]O[c:140]2[c:135](O)[cH:111][c:125]([CH2:33][CH:129]=[CH:131][c:138]1[cH:126][cH:129][cH:127][cH:129][cH:126]1)[c:144](O[CH3:61])[c:140]2O', '21 22 C:4001 22.17 -9.55 C:2001 19.73 -13.76 O 18.52 -7.45 O 20.96 -11.65 C:91 14.90 -10.95 C:192 13.69 -11.65 C:104 10.05 -9.55 C:105 11.26 -8.85 C:103 10.05 -10.95 C:106 12.47 -9.55 C:102 11.26 -11.65 C:6 17.32 -9.55 C:92 16.11 -11.65 O 20.96 -8.85 O 18.52 -13.05 C:101 12.47 -10.95 C:5 18.52 -8.85 C:3 19.73 -10.95 C:1 17.32 -10.95 C:4 19.73 -9.55 C:2 18.52 -11.65 1 14 1 2 15 1 3 17 1 4 18 1 5 6 2 5 13 1 6 16 1 7 8 1 7 9 2 8 10 2 9 11 1 10 16 1 11 16 2 12 17 2 12 19 1 13 19 1 14 20 1 15 21 1 17 20 1 18 20 2 18 21 1 19 21 2', '21 22 C 22.17 -9.55 C 19.73 -13.76 O 18.52 -7.45 O 20.96 -11.65 C 14.90 -10.95 C 13.69 -11.65 C 10.05 -9.55 C 11.26 -8.85 C 10.05 -10.95 C 12.47 -9.55 C 11.26 -11.65 C 17.32 -9.55 C 16.11 -11.65 O 20.96 -8.85 O 18.52 -13.05 C 12.47 -10.95 C 18.52 -8.85 C 19.73 -10.95 C 17.32 -10.95 C 19.73 -9.55 C 18.52 -11.65 1 14 1 2 15 1 3 17 1 4 18 1 5 6 2 5 13 1 6 16 1 7 8 1 7 9 2 8 10 2 9 11 1 10 16 1 11 16 2 12 17 2 12 19 1 13 19 1 14 20 1 15 21 1 17 20 1 18 20 2 18 21 1 19 21 2', '21 22 C:61 22.17 -9.55 C:61 19.73 -13.76 O 18.52 -7.45 O 20.96 -11.65 C:129 14.90 -10.95 C:131 13.69 -11.65 C:127 10.05 -9.55 C:129 11.26 -8.85 C:129 10.05 -10.95 C:126 12.47 -9.55 C:126 11.26 -11.65 C:111 17.32 -9.55 C:33 16.11 -11.65 O 20.96 -8.85 O 18.52 -13.05 C:138 12.47 -10.95 C:135 18.52 -8.85 C:140 19.73 -10.95 C:125 17.32 -10.95 C:140 19.73 -9.55 C:144 18.52 -11.65 1 14 1 2 15 1 3 17 1 4 18 1 5 6 2 5 13 1 6 16 1 7 8 1 7 9 2 8 10 2 9 11 1 10 16 1 11 16 2 12 17 2 12 19 1 13 19 1 14 20 1 15 21 1 17 20 1 18 20 2 18 21 1 19 21 2', 'C17H18O4', 286.18, 'C', 'np01_1483_1', 2768, '', '', '1', 1, NULL, NULL),
(10623, 'Macharistol', '', 'Flavonoids', 'Chalconoids', '', '[CH3:4001]O[c:4]2[c:5](O)[cH:6][c:1]([CH2:92][CH:91]=[CH:192][c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[c:2](O[CH3:2001])[c:3]2O', 'COc2c(O)cc(CC=Cc1ccccc1)c(OC)c2O', '[CH3:9999]O[c:142]2[c:137](O)[cH:110][c:122]([CH2:9999][CH:130]=[CH:130][c:137]1[cH:126][cH:129][cH:127][cH:129][cH:126]1)[c:144](O[CH3:9999])[c:142]2O', '21 22 C:4001 22.17 -9.55 C:2001 19.73 -13.76 O 18.52 -7.45 O 20.96 -11.65 C:91 14.90 -10.95 C:192 13.69 -11.65 C:104 10.05 -9.55 C:105 11.26 -8.85 C:103 10.05 -10.95 C:106 12.47 -9.55 C:102 11.26 -11.65 C:6 17.32 -9.55 C:92 16.11 -11.65 O 20.96 -8.85 O 18.52 -13.05 C:101 12.47 -10.95 C:5 18.52 -8.85 C:3 19.73 -10.95 C:1 17.32 -10.95 C:4 19.73 -9.55 C:2 18.52 -11.65 1 14 1 2 15 1 3 17 1 4 18 1 5 6 2 5 13 1 6 16 1 7 8 1 7 9 2 8 10 2 9 11 1 10 16 1 11 16 2 12 17 2 12 19 1 13 19 1 14 20 1 15 21 1 17 20 1 18 20 2 18 21 1 19 21 2', '21 22 C 22.17 -9.55 C 19.73 -13.76 O 18.52 -7.45 O 20.96 -11.65 C 14.90 -10.95 C 13.69 -11.65 C 10.05 -9.55 C 11.26 -8.85 C 10.05 -10.95 C 12.47 -9.55 C 11.26 -11.65 C 17.32 -9.55 C 16.11 -11.65 O 20.96 -8.85 O 18.52 -13.05 C 12.47 -10.95 C 18.52 -8.85 C 19.73 -10.95 C 17.32 -10.95 C 19.73 -9.55 C 18.52 -11.65 1 14 1 2 15 1 3 17 1 4 18 1 5 6 2 5 13 1 6 16 1 7 8 1 7 9 2 8 10 2 9 11 1 10 16 1 11 16 2 12 17 2 12 19 1 13 19 1 14 20 1 15 21 1 17 20 1 18 20 2 18 21 1 19 21 2', '21 22 C 22.17 -9.55 C 19.73 -13.76 O 18.52 -7.45 O 20.96 -11.65 C:130 14.90 -10.95 C:130 13.69 -11.65 C:127 10.05 -9.55 C:129 11.26 -8.85 C:129 10.05 -10.95 C:126 12.47 -9.55 C:126 11.26 -11.65 C:110 17.32 -9.55 C 16.11 -11.65 O 20.96 -8.85 O 18.52 -13.05 C:137 12.47 -10.95 C:137 18.52 -8.85 C:142 19.73 -10.95 C:122 17.32 -10.95 C:142 19.73 -9.55 C:144 18.52 -11.65 1 14 1 2 15 1 3 17 1 4 18 1 5 6 2 5 13 1 6 16 1 7 8 1 7 9 2 8 10 2 9 11 1 10 16 1 11 16 2 12 17 2 12 19 1 13 19 1 14 20 1 15 21 1 17 20 1 18 20 2 18 21 1 19 21 2', 'C17H18O4', 286.18, 'D', 'np01_1483_1', 2768, '', '', '1', 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
(10624, 'Medicarpin', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@:6001]24[CH2:6]O[c:4001]1[cH:4][c:3](O)[cH:2][cH:1][c:11002]1[C@@:11001]2([H])O[c:10001]3[cH:10][c:9](O[CH3:9001])[cH:8][cH:7][c:6002]34', '[H][C@]24COc1cc(O)ccc1[C@@]2([H])Oc3cc(OC)ccc34', '[H][C@:40]24[CH2:67]O[c:158]1[cH:104][c:161](O)[cH:112][cH:133][c:112]1[C@@:79]2([H])O[c:162]3[cH:97][c:162](O[CH3:55])[cH:107][cH:125][c:120]34', '22 25 H 16.73 -10.46 H 15.48 -9.11 C:9001 21.73 -13.73 O 10.51 -7.33 C:2 11.75 -9.42 C:8 20.10 -11.43 C:1 13.00 -10.14 C:7 19.25 -10.24 C:4 13.00 -7.33 C:10 18.09 -12.90 C:6 16.73 -8.01 O 20.33 -13.87 O 15.48 -7.33 O 15.78 -11.57 C:3 11.75 -8.01 C:9 19.51 -12.74 C:4001 14.24 -8.01 C:10001 17.24 -11.73 C:6002 17.83 -10.40 C:11002 14.24 -9.42 C:6001 16.73 -9.42 C:11001 15.48 -10.14 21 1 -1 22 2 -1 3 12 1 4 15 1 5 7 1 5 15 2 6 8 2 6 16 1 7 20 2 8 19 1 9 15 1 9 17 2 10 16 2 10 18 1 11 13 1 11 21 1 12 16 1 13 17 1 14 18 1 14 22 1 17 20 1 18 19 2 19 21 1 20 22 1 21 22 1', '22 25 H 16.73 -10.46 H 15.48 -9.11 C 21.73 -13.73 O 10.51 -7.33 C 11.75 -9.42 C 20.10 -11.43 C 13.00 -10.14 C 19.25 -10.24 C 13.00 -7.33 C 18.09 -12.90 C 16.73 -8.01 O 20.33 -13.87 O 15.48 -7.33 O 15.78 -11.57 C 11.75 -8.01 C 19.51 -12.74 C 14.24 -8.01 C 17.24 -11.73 C 17.83 -10.40 C 14.24 -9.42 C 16.73 -9.42 C 15.48 -10.14 21 1 -1 22 2 -1 3 12 1 4 15 1 5 7 1 5 15 2 6 8 2 6 16 1 7 20 2 8 19 1 9 15 1 9 17 2 10 16 2 10 18 1 11 13 1 11 21 1 12 16 1 13 17 1 14 18 1 14 22 1 17 20 1 18 19 2 19 21 1 20 22 1 21 22 1', '22 25 H 16.73 -10.46 H 15.48 -9.11 C:55 21.73 -13.73 O 10.51 -7.33 C:112 11.75 -9.42 C:107 20.10 -11.43 C:133 13.00 -10.14 C:125 19.25 -10.24 C:104 13.00 -7.33 C:97 18.09 -12.90 C:67 16.73 -8.01 O 20.33 -13.87 O 15.48 -7.33 O 15.78 -11.57 C:161 11.75 -8.01 C:162 19.51 -12.74 C:158 14.24 -8.01 C:162 17.24 -11.73 C:120 17.83 -10.40 C:112 14.24 -9.42 C:40 16.73 -9.42 C:79 15.48 -10.14 21 1 -1 22 2 -1 3 12 1 4 15 1 5 7 1 5 15 2 6 8 2 6 16 1 7 20 2 8 19 1 9 15 1 9 17 2 10 16 2 10 18 1 11 13 1 11 21 1 12 16 1 13 17 1 14 18 1 14 22 1 17 20 1 18 19 2 19 21 1 20 22 1 21 22 1', 'C16H14O4', 270.185, 'P', 'np01_1483_2', 2768, '', '', '1', 1, NULL, NULL),
(10625, '(4S,5S,6S,4''S,5''S,6''S)-5,6,5'',6''-tetrahydrO-β,β-Carotene-4,4''-diol', '', 'Terpenoids', 'Tetraterpenoids', 'Carotenoids', '[CH3:20][C:13](=[CH:14][CH:15]=[CH:115][CH:114]=[C:113]([CH3:120])[CH:112]=[CH:111][CH:110]=[C:109]([CH3:119])[CH:108]=[CH:107][C@H:106]1[C@H:105]([CH3:118])[C@@H:104](O)[CH2:103][CH2:102][C@@:101]1([CH3:116])[CH3:117])[CH:12]=[CH:11][CH:10]=[C:9]([CH3:19])[CH:8]=[CH:7][C@H:6]2[C@H:5]([CH3:18])[C@@H:4](O)[CH2:3][CH2:2][C@:1]2([CH3:17])[CH3:16]', 'CC(=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@H](C)[C@@H](O)CC[C@@]1(C)C)C=CC=C(C)C=C[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C', '[CH3:13][C:137](=[CH:133][CH:130]=[CH:130][CH:133]=[C:137]([CH3:13])[CH:137]=[CH:126][CH:131]=[C:136]([CH3:13])[CH:137]=[CH:131][C@H:57]1[C@H:40]([CH3:17])[C@@H:77](O)[CH2:32][CH2:40][C@@:34]1([CH3:31])[CH3:21])[CH:137]=[CH:126][CH:131]=[C:136]([CH3:13])[CH:137]=[CH:131][C@H:57]2[C@H:40]([CH3:17])[C@@H:77](O)[CH2:32][CH2:40][C@:34]2([CH3:21])[CH3:31]', '42 43 C:20 12.55 -9.38 C:120 18.61 -12.87 C:19 7.73 -9.38 C:119 23.43 -12.87 C:18 5.31 -13.57 C:118 25.88 -8.67 C:17 2.19 -9.55 C:16 3.59 -9.55 C:116 27.59 -12.68 C:117 29.01 -12.68 O 2.87 -14.97 O 28.29 -7.27 C:15 14.98 -10.78 C:115 16.19 -11.49 C:11 10.14 -10.78 C:111 21.02 -11.49 C:14 13.76 -11.49 C:114 17.39 -10.79 C:12 11.35 -11.49 C:112 19.80 -10.79 C:10 8.93 -11.49 C:110 22.24 -10.79 C:8 6.51 -11.50 C:108 24.67 -10.79 C:7 5.31 -10.79 C:107 25.88 -11.50 C:3 1.66 -12.87 C:103 29.52 -9.38 C:2 1.66 -11.49 C:102 29.52 -10.79 C:13 12.55 -10.78 C:113 18.61 -11.50 C:9 7.73 -10.79 C:109 23.43 -11.50 C:4 2.87 -13.57 C:104 28.29 -8.67 C:5 4.08 -12.87 C:105 27.08 -9.38 C:6 4.08 -11.49 C:106 27.08 -10.79 C:1 2.87 -10.78 C:101 28.29 -11.50 1 31 1 2 32 1 3 33 1 4 34 1 37 5 -2 38 6 -2 41 7 -1 41 8 -2 42 9 -2 42 10 -1 35 11 -1 36 12 -1 13 14 2 13 17 1 14 18 1 15 19 2 15 21 1 16 20 2 16 22 1 17 31 2 18 32 2 19 31 1 20 32 1 21 33 2 22 34 2 23 25 2 23 33 1 24 26 2 24 34 1 39 25 -1 40 26 -1 27 29 1 27 35 1 28 30 1 28 36 1 29 41 1 30 42 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1', '42 43 C 12.55 -9.38 C 18.61 -12.87 C 7.73 -9.38 C 23.43 -12.87 C 5.31 -13.57 C 25.88 -8.67 C 2.19 -9.55 C 3.59 -9.55 C 27.59 -12.68 C 29.01 -12.68 O 2.87 -14.97 O 28.29 -7.27 C 14.98 -10.78 C 16.19 -11.49 C 10.14 -10.78 C 21.02 -11.49 C 13.76 -11.49 C 17.39 -10.79 C 11.35 -11.49 C 19.80 -10.79 C 8.93 -11.49 C 22.24 -10.79 C 6.51 -11.50 C 24.67 -10.79 C 5.31 -10.79 C 25.88 -11.50 C 1.66 -12.87 C 29.52 -9.38 C 1.66 -11.49 C 29.52 -10.79 C 12.55 -10.78 C 18.61 -11.50 C 7.73 -10.79 C 23.43 -11.50 C 2.87 -13.57 C 28.29 -8.67 C 4.08 -12.87 C 27.08 -9.38 C 4.08 -11.49 C 27.08 -10.79 C 2.87 -10.78 C 28.29 -11.50 1 31 1 2 32 1 3 33 1 4 34 1 37 5 -2 38 6 -2 41 7 -1 41 8 -2 42 9 -2 42 10 -1 35 11 -1 36 12 -1 13 14 2 13 17 1 14 18 1 15 19 2 15 21 1 16 20 2 16 22 1 17 31 2 18 32 2 19 31 1 20 32 1 21 33 2 22 34 2 23 25 2 23 33 1 24 26 2 24 34 1 39 25 -1 40 26 -1 27 29 1 27 35 1 28 30 1 28 36 1 29 41 1 30 42 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1', '42 43 C:13 12.55 -9.38 C:13 18.61 -12.87 C:13 7.73 -9.38 C:13 23.43 -12.87 C:17 5.31 -13.57 C:17 25.88 -8.67 C:21 2.19 -9.55 C:31 3.59 -9.55 C:31 27.59 -12.68 C:21 29.01 -12.68 O 2.87 -14.97 O 28.29 -7.27 C:130 14.98 -10.78 C:130 16.19 -11.49 C:126 10.14 -10.78 C:126 21.02 -11.49 C:133 13.76 -11.49 C:133 17.39 -10.79 C:137 11.35 -11.49 C:137 19.80 -10.79 C:131 8.93 -11.49 C:131 22.24 -10.79 C:137 6.51 -11.50 C:137 24.67 -10.79 C:131 5.31 -10.79 C:131 25.88 -11.50 C:32 1.66 -12.87 C:32 29.52 -9.38 C:40 1.66 -11.49 C:40 29.52 -10.79 C:137 12.55 -10.78 C:137 18.61 -11.50 C:136 7.73 -10.79 C:136 23.43 -11.50 C:77 2.87 -13.57 C:77 28.29 -8.67 C:40 4.08 -12.87 C:40 27.08 -9.38 C:57 4.08 -11.49 C:57 27.08 -10.79 C:34 2.87 -10.78 C:34 28.29 -11.50 1 31 1 2 32 1 3 33 1 4 34 1 37 5 -2 38 6 -2 41 7 -1 41 8 -2 42 9 -2 42 10 -1 35 11 -1 36 12 -1 13 14 2 13 17 1 14 18 1 15 19 2 15 21 1 16 20 2 16 22 1 17 31 2 18 32 2 19 31 1 20 32 1 21 33 2 22 34 2 23 25 2 23 33 1 24 26 2 24 34 1 39 25 -1 40 26 -1 27 29 1 27 35 1 28 30 1 28 36 1 29 41 1 30 42 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1', 'C40H60O2', 572.427, 'C', 'np01_1139_1', 2769, '', '', '1', 1, NULL, NULL),
(10626, '2,4-Dihydroxy-2-(2-hydroxyethyl)cyclohex-5-en-1-one', '', 'Aliphatics', 'Cycloalkanes', '', 'O=[C:1]1[CH:6]=[CH:5][C@H:4](O)[CH2:3][C@@:2]1(O)[CH2:101][CH2:102]O', 'O=C1C=C[C@H](O)C[C@@]1(O)CCO', 'O=[C:199]1[CH:129]=[CH:151][C@H:82](O)[CH2:41][C@@:75]1(O)[CH2:41][CH2:67]O', '12 12 O 17.32 -13.94 O 12.58 -10.66 O 17.32 -8.35 O 15.40 -13.07 C:6 18.53 -11.85 C:5 18.53 -10.45 C:102 13.98 -10.66 C:101 14.69 -11.85 C:3 16.10 -10.45 C:1 17.32 -12.54 C:4 17.32 -9.75 C:2 16.10 -11.85 1 10 2 2 7 1 11 3 -1 12 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 12 8 -2 9 11 1 9 12 1 10 12 1', '12 12 O 17.32 -13.94 O 12.58 -10.66 O 17.32 -8.35 O 15.40 -13.07 C 18.53 -11.85 C 18.53 -10.45 C 13.98 -10.66 C 14.69 -11.85 C 16.10 -10.45 C 17.32 -12.54 C 17.32 -9.75 C 16.10 -11.85 1 10 2 2 7 1 11 3 -1 12 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 12 8 -2 9 11 1 9 12 1 10 12 1', '12 12 O 17.32 -13.94 O 12.58 -10.66 O 17.32 -8.35 O 15.40 -13.07 C:129 18.53 -11.85 C:151 18.53 -10.45 C:67 13.98 -10.66 C:41 14.69 -11.85 C:41 16.10 -10.45 C:199 17.32 -12.54 C:82 17.32 -9.75 C:75 16.10 -11.85 1 10 2 2 7 1 11 3 -1 12 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 12 8 -2 9 11 1 9 12 1 10 12 1', 'C8H12O4', 172.083, 'M', 'np01_892_1', 2770, '', '', '1', 1, NULL, NULL),
(10627, 'Caffeoyl ester of apionic acid', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9]([CH:8]=[CH:7][c:1]1[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]1)O[CH2:101][C:102](O)([CH2:105]O)[CH:103](O)[C:104](=O)O', 'O=C(C=Cc1ccc(O)c(O)c1)OCC(O)(CO)C(O)C(=O)O', 'O=[C:169]([CH:115]=[CH:148][c:128]1[cH:123][cH:117][c:150](O)[c:147](O)[cH:115]1)O[CH2:66][C:77](O)([CH2:74]O)[CH:71](O)[C:178](=O)O', '23 23 O 16.14 -7.80 O 22.19 -11.30 O 19.77 -12.32 O 23.41 -9.20 O 8.85 -12.00 O 11.27 -13.40 O 20.98 -7.80 O 19.07 -11.11 C:8 14.93 -9.90 C:7 13.72 -9.20 C:6 11.27 -9.20 C:5 10.06 -9.90 C:2 12.48 -11.30 C:105 20.47 -11.11 C:101 18.56 -9.20 O 17.35 -9.90 C:9 16.14 -9.20 C:104 22.19 -9.90 C:1 12.48 -9.90 C:4 10.06 -11.30 C:3 11.27 -12.00 C:103 20.98 -9.20 C:102 19.77 -9.90 1 17 2 2 18 2 3 14 1 4 18 1 5 20 1 6 21 1 7 22 1 8 23 1 9 10 2 9 17 1 10 19 1 11 12 1 11 19 2 12 20 2 13 19 1 13 21 2 14 23 1 15 16 1 15 23 1 16 17 1 18 22 1 20 21 1 22 23 1', '23 23 O 16.14 -7.80 O 22.19 -11.30 O 19.77 -12.32 O 23.41 -9.20 O 8.85 -12.00 O 11.27 -13.40 O 20.98 -7.80 O 19.07 -11.11 C 14.93 -9.90 C 13.72 -9.20 C 11.27 -9.20 C 10.06 -9.90 C 12.48 -11.30 C 20.47 -11.11 C 18.56 -9.20 O 17.35 -9.90 C 16.14 -9.20 C 22.19 -9.90 C 12.48 -9.90 C 10.06 -11.30 C 11.27 -12.00 C 20.98 -9.20 C 19.77 -9.90 1 17 2 2 18 2 3 14 1 4 18 1 5 20 1 6 21 1 7 22 1 8 23 1 9 10 2 9 17 1 10 19 1 11 12 1 11 19 2 12 20 2 13 19 1 13 21 2 14 23 1 15 16 1 15 23 1 16 17 1 18 22 1 20 21 1 22 23 1', '23 23 O 16.14 -7.80 O 22.19 -11.30 O 19.77 -12.32 O 23.41 -9.20 O 8.85 -12.00 O 11.27 -13.40 O 20.98 -7.80 O 19.07 -11.11 C:115 14.93 -9.90 C:148 13.72 -9.20 C:123 11.27 -9.20 C:117 10.06 -9.90 C:115 12.48 -11.30 C:74 20.47 -11.11 C:66 18.56 -9.20 O 17.35 -9.90 C:169 16.14 -9.20 C:178 22.19 -9.90 C:128 12.48 -9.90 C:150 10.06 -11.30 C:147 11.27 -12.00 C:71 20.98 -9.20 C:77 19.77 -9.90 1 17 2 2 18 2 3 14 1 4 18 1 5 20 1 6 21 1 7 22 1 8 23 1 9 10 2 9 17 1 10 19 1 11 12 1 11 19 2 12 20 2 13 19 1 13 21 2 14 23 1 15 16 1 15 23 1 16 17 1 18 22 1 20 21 1 22 23 1', 'C14H16O9', 328.144, 'M', 'np01_892_2', 2770, '', '', '1', 1, NULL, NULL),
(10628, 'Tanariflavanone A', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:210][C:208]([CH3:209])=[CH:207][CH2:206][CH2:205][C:203]([CH3:204])=[CH:202][CH2:201][c:102]1[c:103](O)[c:104](O)[cH:105][cH:106][c:101]1[C@@H:2]4[CH2:3][C:4](=O)[c:10]3[c:5](O)[c:6]2[CH2:301][CH:302](O)[C:303]([CH3:304])([CH3:305])O[c:7]2[cH:8][c:9]3O4', 'CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1[C@@H]4CC(=O)c3c(O)c2CC(O)C(C)(C)Oc2cc3O4', '[CH3:18][C:132]([CH3:26])=[CH:124][CH2:26][CH2:40][C:139]([CH3:16])=[CH:121][CH2:25][c:126]1[c:143](O)[c:145](O)[cH:113][cH:119][c:128]1[C@@H:77]4[CH2:42][C:196](=O)[c:100]3[c:161](O)[c:103]2[CH2:25][CH:69](O)[C:79]([CH3:25])([CH3:22])O[c:162]2[cH:96][c:162]3O4', '37 40 C:210 10.23 -7.30 C:209 9.03 -9.40 C:204 15.09 -7.30 C:304 8.84 -11.50 C:305 9.54 -10.28 O 16.29 -15.00 O 22.34 -8.70 O 19.92 -7.30 O 13.89 -15.00 O 9.03 -13.61 C:207 11.45 -9.40 C:202 16.29 -9.40 C:105 21.13 -10.79 C:106 19.92 -11.50 C:8 13.89 -10.79 C:206 12.67 -8.70 C:201 17.49 -8.69 C:205 13.89 -9.40 C:3 17.49 -12.91 C:301 11.45 -13.61 O 16.29 -10.79 O 11.45 -10.79 C:208 10.23 -8.70 C:203 15.09 -8.69 C:4 16.29 -13.61 C:104 21.13 -9.40 C:103 19.92 -8.70 C:5 13.89 -13.61 C:7 12.67 -11.50 C:9 15.09 -11.50 C:102 18.71 -9.40 C:6 12.67 -12.91 C:101 18.71 -10.79 C:10 15.09 -12.91 C:302 10.23 -12.91 C:2 17.49 -11.50 C:303 10.23 -11.50 1 23 1 2 23 1 3 24 1 4 37 1 5 37 1 6 25 2 7 26 1 8 27 1 9 28 1 10 35 1 11 16 1 11 23 2 12 17 1 12 24 2 13 14 1 13 26 2 14 33 2 15 29 1 15 30 2 16 18 1 17 31 1 18 24 1 19 25 1 19 36 1 20 32 1 20 35 1 21 30 1 21 36 1 22 29 1 22 37 1 25 34 1 26 27 1 27 31 2 28 32 1 28 34 2 29 32 2 30 34 1 31 33 1 36 33 -2 35 37 1', '37 40 C 10.23 -7.30 C 9.03 -9.40 C 15.09 -7.30 C 8.84 -11.50 C 9.54 -10.28 O 16.29 -15.00 O 22.34 -8.70 O 19.92 -7.30 O 13.89 -15.00 O 9.03 -13.61 C 11.45 -9.40 C 16.29 -9.40 C 21.13 -10.79 C 19.92 -11.50 C 13.89 -10.79 C 12.67 -8.70 C 17.49 -8.69 C 13.89 -9.40 C 17.49 -12.91 C 11.45 -13.61 O 16.29 -10.79 O 11.45 -10.79 C 10.23 -8.70 C 15.09 -8.69 C 16.29 -13.61 C 21.13 -9.40 C 19.92 -8.70 C 13.89 -13.61 C 12.67 -11.50 C 15.09 -11.50 C 18.71 -9.40 C 12.67 -12.91 C 18.71 -10.79 C 15.09 -12.91 C 10.23 -12.91 C 17.49 -11.50 C 10.23 -11.50 1 23 1 2 23 1 3 24 1 4 37 1 5 37 1 6 25 2 7 26 1 8 27 1 9 28 1 10 35 1 11 16 1 11 23 2 12 17 1 12 24 2 13 14 1 13 26 2 14 33 2 15 29 1 15 30 2 16 18 1 17 31 1 18 24 1 19 25 1 19 36 1 20 32 1 20 35 1 21 30 1 21 36 1 22 29 1 22 37 1 25 34 1 26 27 1 27 31 2 28 32 1 28 34 2 29 32 2 30 34 1 31 33 1 36 33 -2 35 37 1', '37 40 C:18 10.23 -7.30 C:26 9.03 -9.40 C:16 15.09 -7.30 C:25 8.84 -11.50 C:22 9.54 -10.28 O 16.29 -15.00 O 22.34 -8.70 O 19.92 -7.30 O 13.89 -15.00 O 9.03 -13.61 C:124 11.45 -9.40 C:121 16.29 -9.40 C:113 21.13 -10.79 C:119 19.92 -11.50 C:96 13.89 -10.79 C:26 12.67 -8.70 C:25 17.49 -8.69 C:40 13.89 -9.40 C:42 17.49 -12.91 C:25 11.45 -13.61 O 16.29 -10.79 O 11.45 -10.79 C:132 10.23 -8.70 C:139 15.09 -8.69 C:196 16.29 -13.61 C:145 21.13 -9.40 C:143 19.92 -8.70 C:161 13.89 -13.61 C:162 12.67 -11.50 C:162 15.09 -11.50 C:126 18.71 -9.40 C:103 12.67 -12.91 C:128 18.71 -10.79 C:100 15.09 -12.91 C:69 10.23 -12.91 C:77 17.49 -11.50 C:79 10.23 -11.50 1 23 1 2 23 1 3 24 1 4 37 1 5 37 1 6 25 2 7 26 1 8 27 1 9 28 1 10 35 1 11 16 1 11 23 2 12 17 1 12 24 2 13 14 1 13 26 2 14 33 2 15 29 1 15 30 2 16 18 1 17 31 1 18 24 1 19 25 1 19 36 1 20 32 1 20 35 1 21 30 1 21 36 1 22 29 1 22 37 1 25 34 1 26 27 1 27 31 2 28 32 1 28 34 2 29 32 2 30 34 1 31 33 1 36 33 -2 35 37 1', 'C30H36O7', 508.317, 'C', 'np01_827_1', 2771, '', '', '1', 1, NULL, NULL),
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(10638, 'Mulberrofuran Z', '4-Geranyl-5-methoxy-2′-prenyl-3′,5′,6-trihydroxy-2-arylbenzofuran', 'Aromatics', 'Stilbenes', 'Benzofuranoids', '[CH3:5001]O[c:5]3[c:6](O)[cH:7][c:8]2o[c:2]([c:101]1[cH:106][c:105](O)[cH:104][c:103](O)[c:102]1[CH2:107][CH:108]=[C:109]([CH3:110])[CH3:111])[cH:3][c:9]2[c:4]3[CH2:4001][CH:4002]=[C:4003]([CH3:4004])[CH2:4005][CH2:4006][CH:4007]=[C:4008]([CH3:4009])[CH3:4010]', 'COc3c(O)cc2oc(c1cc(O)cc(O)c1CC=C(C)C)cc2c3CC=C(C)CCC=C(C)C', '[CH3:62]O[c:144]3[c:150](O)[cH:97][c:152]2o[c:155]([c:133]1[cH:108][c:158](O)[cH:104][c:157](O)[c:119]1[CH2:27][CH:126]=[C:131]([CH3:26])[CH3:18])[cH:105][c:122]2[c:127]3[CH2:27][CH:124]=[C:136]([CH3:17])[CH2:41][CH2:28][CH:125]=[C:132]([CH3:18])[CH3:26]', '35 37 C:5001 10.52 -7.47 C:4009 16.67 -16.70 C:4010 19.09 -16.70 C:110 19.71 -12.92 C:111 17.61 -11.71 C:4004 14.24 -12.50 O 21.76 -4.44 O 21.52 -9.42 O 11.72 -5.49 C:4007 17.88 -14.60 C:108 19.71 -10.50 C:4002 15.44 -10.38 C:104 21.76 -6.85 C:106 19.71 -5.66 C:7 14.24 -5.49 C:3 16.77 -7.98 C:4006 16.67 -13.89 C:107 19.01 -9.29 C:4001 14.24 -9.67 C:4005 16.67 -12.50 O 11.72 -8.20 O 16.77 -5.74 C:4008 17.88 -16.00 C:109 19.01 -11.71 C:4003 15.44 -11.79 C:105 21.06 -5.66 C:103 21.06 -8.07 C:6 12.97 -6.17 C:2 17.68 -6.85 C:101 19.01 -6.85 C:102 19.71 -8.07 C:5 12.97 -7.54 C:4 14.24 -8.27 C:8 15.44 -6.17 C:9 15.44 -7.54 1 21 1 2 23 1 3 23 1 4 24 1 5 24 1 6 25 1 7 26 1 8 27 1 9 28 1 10 17 1 10 23 2 11 18 1 11 24 2 12 19 1 12 25 2 13 26 1 13 27 2 14 26 2 14 30 1 15 28 2 15 34 1 16 29 2 16 35 1 17 20 1 18 31 1 19 33 1 20 25 1 21 32 1 22 29 1 22 34 1 27 31 1 28 32 1 29 30 1 30 31 2 32 33 2 33 35 1 34 35 2', '35 37 C 10.52 -7.47 C 16.67 -16.70 C 19.09 -16.70 C 19.71 -12.92 C 17.61 -11.71 C 14.24 -12.50 O 21.76 -4.44 O 21.52 -9.42 O 11.72 -5.49 C 17.88 -14.60 C 19.71 -10.50 C 15.44 -10.38 C 21.76 -6.85 C 19.71 -5.66 C 14.24 -5.49 C 16.77 -7.98 C 16.67 -13.89 C 19.01 -9.29 C 14.24 -9.67 C 16.67 -12.50 O 11.72 -8.20 O 16.77 -5.74 C 17.88 -16.00 C 19.01 -11.71 C 15.44 -11.79 C 21.06 -5.66 C 21.06 -8.07 C 12.97 -6.17 C 17.68 -6.85 C 19.01 -6.85 C 19.71 -8.07 C 12.97 -7.54 C 14.24 -8.27 C 15.44 -6.17 C 15.44 -7.54 1 21 1 2 23 1 3 23 1 4 24 1 5 24 1 6 25 1 7 26 1 8 27 1 9 28 1 10 17 1 10 23 2 11 18 1 11 24 2 12 19 1 12 25 2 13 26 1 13 27 2 14 26 2 14 30 1 15 28 2 15 34 1 16 29 2 16 35 1 17 20 1 18 31 1 19 33 1 20 25 1 21 32 1 22 29 1 22 34 1 27 31 1 28 32 1 29 30 1 30 31 2 32 33 2 33 35 1 34 35 2', '35 37 C:62 10.52 -7.47 C:18 16.67 -16.70 C:26 19.09 -16.70 C:26 19.71 -12.92 C:18 17.61 -11.71 C:17 14.24 -12.50 O 21.76 -4.44 O 21.52 -9.42 O 11.72 -5.49 C:125 17.88 -14.60 C:126 19.71 -10.50 C:124 15.44 -10.38 C:104 21.76 -6.85 C:108 19.71 -5.66 C:97 14.24 -5.49 C:105 16.77 -7.98 C:28 16.67 -13.89 C:27 19.01 -9.29 C:27 14.24 -9.67 C:41 16.67 -12.50 O 11.72 -8.20 O 16.77 -5.74 C:132 17.88 -16.00 C:131 19.01 -11.71 C:136 15.44 -11.79 C:158 21.06 -5.66 C:157 21.06 -8.07 C:150 12.97 -6.17 C:155 17.68 -6.85 C:133 19.01 -6.85 C:119 19.71 -8.07 C:144 12.97 -7.54 C:127 14.24 -8.27 C:152 15.44 -6.17 C:122 15.44 -7.54 1 21 1 2 23 1 3 23 1 4 24 1 5 24 1 6 25 1 7 26 1 8 27 1 9 28 1 10 17 1 10 23 2 11 18 1 11 24 2 12 19 1 12 25 2 13 26 1 13 27 2 14 26 2 14 30 1 15 28 2 15 34 1 16 29 2 16 35 1 17 20 1 18 31 1 19 33 1 20 25 1 21 32 1 22 29 1 22 34 1 27 31 1 28 32 1 29 30 1 30 31 2 32 33 2 33 35 1 34 35 2', 'C30H36O5', 476.318, 'A', 'np01_181_6', 2774, '2', '', '1', 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
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(10653, 'Artocommunol CB', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:3701][C:3007]([CH3:3008])=[CH:3006][CH2:3005][CH2:3004][C:3003]([CH3:3301])=[CH:3002][CH2:3001][c:3]4[c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)o[c:9]3[c:8]2[CH:204]=[CH:203][C:202]([CH3:206])([CH3:205])O[c:7]2[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6301])[CH3:6004])[c:5](O)[c:10]3[c:4]4=O', 'CC(C)=CCCC(C)=CCc4c(c1ccc(O)cc1O)oc3c2C=CC(C)(C)Oc2c(CC=C(C)C)c(O)c3c4=O', '[CH3:18][C:132]([CH3:26])=[CH:124][CH2:23][CH2:42][C:133]([CH3:18])=[CH:121][CH2:24][c:121]4[c:160]([c:112]1[cH:132][cH:108][c:159](O)[cH:104][c:155]1O)o[c:151]3[c:100]2[CH:116]=[CH:125][C:80]([CH3:26])([CH3:26])O[c:158]2[c:112]([CH2:21][CH:122]=[C:132]([CH3:18])[CH3:27])[c:158](O)[c:104]3[c:183]4=O', '41 44 C:3701 23.37 -15.11 C:3008 22.16 -17.20 C:6301 8.85 -10.91 C:6004 10.06 -13.01 C:3301 20.95 -10.91 C:206 9.94 -5.63 C:205 10.95 -3.94 O 16.12 -10.91 O 22.16 -4.59 O 19.74 -8.80 O 13.72 -10.91 C:204 13.72 -5.28 C:203 12.47 -4.59 C:3006 20.95 -15.11 C:6002 11.27 -10.91 C:3002 18.53 -10.91 C:105 19.74 -4.59 C:106 18.53 -5.28 C:103 20.95 -6.68 C:3005 20.95 -13.71 C:6001 11.27 -9.51 C:3001 18.53 -9.51 C:3004 19.74 -13.01 O 11.27 -6.68 O 16.12 -6.68 C:3007 22.16 -15.80 C:6003 10.06 -11.61 C:3003 19.74 -11.61 C:104 20.95 -5.28 C:102 19.74 -7.39 C:5 13.72 -9.51 C:8 13.72 -6.68 C:101 18.53 -6.68 C:6 12.47 -8.80 C:3 17.34 -8.80 C:7 12.47 -7.39 C:2 17.34 -7.39 C:4 16.12 -9.51 C:9 14.91 -7.39 C:10 14.91 -8.80 C:202 11.27 -5.28 1 26 1 2 26 1 3 27 1 4 27 1 5 28 1 6 41 1 7 41 1 8 38 2 9 29 1 10 30 1 11 31 1 12 13 2 12 32 1 13 41 1 14 20 1 14 26 2 15 21 1 15 27 2 16 22 1 16 28 2 17 18 2 17 29 1 18 33 1 19 29 2 19 30 1 20 23 1 21 34 1 22 35 1 23 28 1 24 36 1 24 41 1 25 37 1 25 39 1 30 33 2 31 34 1 31 40 2 32 36 1 32 39 2 33 37 1 34 36 2 35 37 2 35 38 1 38 40 1 39 40 1', '41 44 C 23.37 -15.11 C 22.16 -17.20 C 8.85 -10.91 C 10.06 -13.01 C 20.95 -10.91 C 9.94 -5.63 C 10.95 -3.94 O 16.12 -10.91 O 22.16 -4.59 O 19.74 -8.80 O 13.72 -10.91 C 13.72 -5.28 C 12.47 -4.59 C 20.95 -15.11 C 11.27 -10.91 C 18.53 -10.91 C 19.74 -4.59 C 18.53 -5.28 C 20.95 -6.68 C 20.95 -13.71 C 11.27 -9.51 C 18.53 -9.51 C 19.74 -13.01 O 11.27 -6.68 O 16.12 -6.68 C 22.16 -15.80 C 10.06 -11.61 C 19.74 -11.61 C 20.95 -5.28 C 19.74 -7.39 C 13.72 -9.51 C 13.72 -6.68 C 18.53 -6.68 C 12.47 -8.80 C 17.34 -8.80 C 12.47 -7.39 C 17.34 -7.39 C 16.12 -9.51 C 14.91 -7.39 C 14.91 -8.80 C 11.27 -5.28 1 26 1 2 26 1 3 27 1 4 27 1 5 28 1 6 41 1 7 41 1 8 38 2 9 29 1 10 30 1 11 31 1 12 13 2 12 32 1 13 41 1 14 20 1 14 26 2 15 21 1 15 27 2 16 22 1 16 28 2 17 18 2 17 29 1 18 33 1 19 29 2 19 30 1 20 23 1 21 34 1 22 35 1 23 28 1 24 36 1 24 41 1 25 37 1 25 39 1 30 33 2 31 34 1 31 40 2 32 36 1 32 39 2 33 37 1 34 36 2 35 37 2 35 38 1 38 40 1 39 40 1', '41 44 C:18 23.37 -15.11 C:26 22.16 -17.20 C:18 8.85 -10.91 C:27 10.06 -13.01 C:18 20.95 -10.91 C:26 9.94 -5.63 C:26 10.95 -3.94 O 16.12 -10.91 O 22.16 -4.59 O 19.74 -8.80 O 13.72 -10.91 C:116 13.72 -5.28 C:125 12.47 -4.59 C:124 20.95 -15.11 C:122 11.27 -10.91 C:121 18.53 -10.91 C:108 19.74 -4.59 C:132 18.53 -5.28 C:104 20.95 -6.68 C:23 20.95 -13.71 C:21 11.27 -9.51 C:24 18.53 -9.51 C:42 19.74 -13.01 O 11.27 -6.68 O 16.12 -6.68 C:132 22.16 -15.80 C:132 10.06 -11.61 C:133 19.74 -11.61 C:159 20.95 -5.28 C:155 19.74 -7.39 C:158 13.72 -9.51 C:100 13.72 -6.68 C:112 18.53 -6.68 C:112 12.47 -8.80 C:121 17.34 -8.80 C:158 12.47 -7.39 C:160 17.34 -7.39 C:183 16.12 -9.51 C:151 14.91 -7.39 C:104 14.91 -8.80 C:80 11.27 -5.28 1 26 1 2 26 1 3 27 1 4 27 1 5 28 1 6 41 1 7 41 1 8 38 2 9 29 1 10 30 1 11 31 1 12 13 2 12 32 1 13 41 1 14 20 1 14 26 2 15 21 1 15 27 2 16 22 1 16 28 2 17 18 2 17 29 1 18 33 1 19 29 2 19 30 1 20 23 1 21 34 1 22 35 1 23 28 1 24 36 1 24 41 1 25 37 1 25 39 1 30 33 2 31 34 1 31 40 2 32 36 1 32 39 2 33 37 1 34 36 2 35 37 2 35 38 1 38 40 1 39 40 1', 'C35H40O6', 556.371, 'C', 'np03_427_2', 2780, '', '', '1', 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
(10654, 'Artocommunol CC', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:209][C:207]([CH3:208])=[CH:206][CH2:205][CH2:204][C:203]5([CH3:210])[CH:202]=[CH:201][c:8]3[c:7]([cH:6][c:5](O)[c:10]4[c:4](=O)[c:3]2[CH2:3001][C@@H:3002]([C:3003]([CH3:3005])([CH3:3004])O)O[c:102]1[cH:103][c:104](O)[cH:105][cH:106][c:101]1[c:2]2o[c:9]34)O5', 'CC(C)=CCCC5(C)C=Cc3c(cc(O)c4c(=O)c2C[C@@H](C(C)(C)O)Oc1cc(O)ccc1c2oc34)O5', '[CH3:18][C:132]([CH3:26])=[CH:125][CH2:23][CH2:42][C:81]5([CH3:27])[CH:127]=[CH:116][c:102]3[c:161]([cH:100][c:163](O)[c:104]4[c:182](=O)[c:117]2[CH2:26][C@@H:86]([C:83]([CH3:20])([CH3:22])O)O[c:161]1[cH:109][c:162](O)[cH:112][cH:131][c:115]1[c:159]2o[c:153]34)O5', '37 41 C:209 9.41 -6.03 C:208 7.71 -7.74 C:3005 24.50 -13.60 C:3004 22.61 -15.13 C:210 13.37 -7.30 O 18.57 -14.27 O 23.76 -6.83 O 16.13 -14.27 O 23.99 -14.92 C:201 16.13 -8.66 C:206 10.03 -8.37 C:202 14.90 -8.01 C:105 21.41 -7.53 C:106 20.47 -8.56 C:103 23.20 -9.17 C:6 14.90 -12.17 C:205 11.38 -8.01 C:204 12.36 -9.01 C:3001 20.87 -13.03 O 22.86 -11.47 O 13.72 -10.05 O 18.57 -10.05 C:207 9.05 -7.38 C:104 22.79 -7.85 C:5 16.13 -12.86 C:102 22.25 -10.20 C:7 14.90 -10.76 C:8 16.13 -10.05 C:101 20.87 -9.89 C:3 19.79 -12.17 C:2 19.79 -10.76 C:4 18.57 -12.86 C:9 17.35 -10.76 C:10 17.35 -12.17 C:3002 22.25 -12.72 C:3003 23.12 -13.82 C:203 13.72 -8.66 1 23 1 2 23 1 3 36 1 4 36 1 5 37 1 6 32 2 7 24 1 8 25 1 9 36 1 10 12 2 10 28 1 11 17 1 11 23 2 12 37 1 13 14 1 13 24 2 14 29 2 15 24 1 15 26 2 16 25 1 16 27 2 17 18 1 18 37 1 19 30 1 19 35 1 20 26 1 20 35 1 21 27 1 21 37 1 22 31 1 22 33 1 25 34 2 26 29 1 27 28 1 28 33 2 29 31 1 30 31 2 30 32 1 32 34 1 33 34 1 35 36 -2', '37 41 C 9.41 -6.03 C 7.71 -7.74 C 24.50 -13.60 C 22.61 -15.13 C 13.37 -7.30 O 18.57 -14.27 O 23.76 -6.83 O 16.13 -14.27 O 23.99 -14.92 C 16.13 -8.66 C 10.03 -8.37 C 14.90 -8.01 C 21.41 -7.53 C 20.47 -8.56 C 23.20 -9.17 C 14.90 -12.17 C 11.38 -8.01 C 12.36 -9.01 C 20.87 -13.03 O 22.86 -11.47 O 13.72 -10.05 O 18.57 -10.05 C 9.05 -7.38 C 22.79 -7.85 C 16.13 -12.86 C 22.25 -10.20 C 14.90 -10.76 C 16.13 -10.05 C 20.87 -9.89 C 19.79 -12.17 C 19.79 -10.76 C 18.57 -12.86 C 17.35 -10.76 C 17.35 -12.17 C 22.25 -12.72 C 23.12 -13.82 C 13.72 -8.66 1 23 1 2 23 1 3 36 1 4 36 1 5 37 1 6 32 2 7 24 1 8 25 1 9 36 1 10 12 2 10 28 1 11 17 1 11 23 2 12 37 1 13 14 1 13 24 2 14 29 2 15 24 1 15 26 2 16 25 1 16 27 2 17 18 1 18 37 1 19 30 1 19 35 1 20 26 1 20 35 1 21 27 1 21 37 1 22 31 1 22 33 1 25 34 2 26 29 1 27 28 1 28 33 2 29 31 1 30 31 2 30 32 1 32 34 1 33 34 1 35 36 -2', '37 41 C:18 9.41 -6.03 C:26 7.71 -7.74 C:20 24.50 -13.60 C:22 22.61 -15.13 C:27 13.37 -7.30 O 18.57 -14.27 O 23.76 -6.83 O 16.13 -14.27 O 23.99 -14.92 C:116 16.13 -8.66 C:125 10.03 -8.37 C:127 14.90 -8.01 C:112 21.41 -7.53 C:131 20.47 -8.56 C:109 23.20 -9.17 C:100 14.90 -12.17 C:23 11.38 -8.01 C:42 12.36 -9.01 C:26 20.87 -13.03 O 22.86 -11.47 O 13.72 -10.05 O 18.57 -10.05 C:132 9.05 -7.38 C:162 22.79 -7.85 C:163 16.13 -12.86 C:161 22.25 -10.20 C:161 14.90 -10.76 C:102 16.13 -10.05 C:115 20.87 -9.89 C:117 19.79 -12.17 C:159 19.79 -10.76 C:182 18.57 -12.86 C:153 17.35 -10.76 C:104 17.35 -12.17 C:86 22.25 -12.72 C:83 23.12 -13.82 C:81 13.72 -8.66 1 23 1 2 23 1 3 36 1 4 36 1 5 37 1 6 32 2 7 24 1 8 25 1 9 36 1 10 12 2 10 28 1 11 17 1 11 23 2 12 37 1 13 14 1 13 24 2 14 29 2 15 24 1 15 26 2 16 25 1 16 27 2 17 18 1 18 37 1 19 30 1 19 35 1 20 26 1 20 35 1 21 27 1 21 37 1 22 31 1 22 33 1 25 34 2 26 29 1 27 28 1 28 33 2 29 31 1 30 31 2 30 32 1 32 34 1 33 34 1 35 36 -2', 'C30H32O7', 504.317, 'A', 'np03_427_3', 2780, '', '', '1', 1, NULL, NULL),
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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
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(10688, '', '3,5,7-Trimethoxy-9,10-dihydrophenanthrene-2,6-diol', 'Aromatics', 'Phenanthrenes', '', '[CH3:7001]O[c:7]3[cH:8][c:8001]2[CH2:9][CH2:10][c:10001]1[c:4001]([cH:4][cH:3][c:2](O)[c:1]1O[CH3:1001])[c:4002]2[c:5](O[CH3:5001])[c:6]3O', 'COc3cc2CCc1c(ccc(O)c1OC)c2c(OC)c3O', '[CH3:9999]O[c:146]3[cH:107][c:138]2[CH2:29][CH2:23][c:129]1[c:130]([cH:124][cH:113][c:144](O)[c:147]1O[CH3:9999])[c:118]2[c:145](O[CH3:9999])[c:126]3O', '22 24 C:7001 10.64 -12.34 C:1001 21.56 -10.22 C:5001 13.06 -8.13 O 20.35 -8.13 O 11.85 -10.22 C:3 17.92 -8.13 C:4 16.70 -8.82 C:8 14.26 -13.03 C:9 16.70 -13.03 C:10 17.92 -12.34 O 11.85 -13.03 O 20.35 -10.91 O 14.26 -8.82 C:2 19.14 -8.82 C:8001 15.49 -12.34 C:6 13.06 -10.91 C:7 13.06 -12.34 C:4001 16.70 -10.22 C:10001 17.92 -10.91 C:1 19.14 -10.22 C:5 14.26 -10.22 C:4002 15.49 -10.91 1 11 1 2 12 1 3 13 1 4 14 1 5 16 1 6 7 2 6 14 1 7 18 1 8 15 1 8 17 2 9 10 1 9 15 1 10 19 1 11 17 1 12 20 1 13 21 1 14 20 2 15 22 2 16 17 1 16 21 2 18 19 2 18 22 1 19 20 1 21 22 1', '22 24 C 10.64 -12.34 C 21.56 -10.22 C 13.06 -8.13 O 20.35 -8.13 O 11.85 -10.22 C 17.92 -8.13 C 16.70 -8.82 C 14.26 -13.03 C 16.70 -13.03 C 17.92 -12.34 O 11.85 -13.03 O 20.35 -10.91 O 14.26 -8.82 C 19.14 -8.82 C 15.49 -12.34 C 13.06 -10.91 C 13.06 -12.34 C 16.70 -10.22 C 17.92 -10.91 C 19.14 -10.22 C 14.26 -10.22 C 15.49 -10.91 1 11 1 2 12 1 3 13 1 4 14 1 5 16 1 6 7 2 6 14 1 7 18 1 8 15 1 8 17 2 9 10 1 9 15 1 10 19 1 11 17 1 12 20 1 13 21 1 14 20 2 15 22 2 16 17 1 16 21 2 18 19 2 18 22 1 19 20 1 21 22 1', '22 24 C 10.64 -12.34 C 21.56 -10.22 C 13.06 -8.13 O 20.35 -8.13 O 11.85 -10.22 C:113 17.92 -8.13 C:124 16.70 -8.82 C:107 14.26 -13.03 C:29 16.70 -13.03 C:23 17.92 -12.34 O 11.85 -13.03 O 20.35 -10.91 O 14.26 -8.82 C:144 19.14 -8.82 C:138 15.49 -12.34 C:126 13.06 -10.91 C:146 13.06 -12.34 C:130 16.70 -10.22 C:129 17.92 -10.91 C:147 19.14 -10.22 C:145 14.26 -10.22 C:118 15.49 -10.91 1 11 1 2 12 1 3 13 1 4 14 1 5 16 1 6 7 2 6 14 1 7 18 1 8 15 1 8 17 2 9 10 1 9 15 1 10 19 1 11 17 1 12 20 1 13 21 1 14 20 2 15 22 2 16 17 1 16 21 2 18 19 2 18 22 1 19 20 1 21 22 1', 'C17H18O5', 302.179, 'C', 'np04_160_3', 2790, '', '', '1', 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
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(10690, '', '3,3'',5-Trihydroxybibenzyl', 'Aromatics', 'Stilbenes', 'Stilbenes', 'O[c:3]2[cH:4][cH:5][cH:6][c:1]([CH2:91][CH2:92][c:101]1[cH:106][c:105](O)[cH:104][c:103](O)[cH:102]1)[cH:2]2', 'Oc2cccc(CCc1cc(O)cc(O)c1)c2', 'O[c:157]2[cH:113][cH:129][cH:119][c:143]([CH2:37][CH2:37][c:143]1[cH:106][c:158](O)[cH:100][c:158](O)[cH:106]1)[cH:115]2', '17 18 O 12.51 -14.43 O 20.98 -10.93 O 18.55 -6.74 C:5 11.27 -10.93 C:4 11.27 -12.32 C:6 12.51 -10.23 C:104 19.76 -8.84 C:2 13.71 -12.32 C:106 18.55 -10.93 C:102 17.34 -8.84 C:91 14.91 -10.23 C:92 16.12 -10.93 C:3 12.51 -13.04 C:105 19.76 -10.23 C:103 18.55 -8.14 C:1 13.71 -10.93 C:101 17.34 -10.23 1 13 1 2 14 1 3 15 1 4 5 2 4 6 1 5 13 1 6 16 2 7 14 2 7 15 1 8 13 2 8 16 1 9 14 1 9 17 2 10 15 2 10 17 1 11 12 1 11 16 1 12 17 1', '17 18 O 12.51 -14.43 O 20.98 -10.93 O 18.55 -6.74 C 11.27 -10.93 C 11.27 -12.32 C 12.51 -10.23 C 19.76 -8.84 C 13.71 -12.32 C 18.55 -10.93 C 17.34 -8.84 C 14.91 -10.23 C 16.12 -10.93 C 12.51 -13.04 C 19.76 -10.23 C 18.55 -8.14 C 13.71 -10.93 C 17.34 -10.23 1 13 1 2 14 1 3 15 1 4 5 2 4 6 1 5 13 1 6 16 2 7 14 2 7 15 1 8 13 2 8 16 1 9 14 1 9 17 2 10 15 2 10 17 1 11 12 1 11 16 1 12 17 1', '17 18 O 12.51 -14.43 O 20.98 -10.93 O 18.55 -6.74 C:129 11.27 -10.93 C:113 11.27 -12.32 C:119 12.51 -10.23 C:100 19.76 -8.84 C:115 13.71 -12.32 C:106 18.55 -10.93 C:106 17.34 -8.84 C:37 14.91 -10.23 C:37 16.12 -10.93 C:157 12.51 -13.04 C:158 19.76 -10.23 C:158 18.55 -8.14 C:143 13.71 -10.93 C:143 17.34 -10.23 1 13 1 2 14 1 3 15 1 4 5 2 4 6 1 5 13 1 6 16 2 7 14 2 7 15 1 8 13 2 8 16 1 9 14 1 9 17 2 10 15 2 10 17 1 11 12 1 11 16 1 12 17 1', 'C14H14O3', 230.148, 'D', 'np04_160_31', 2790, '', '', '1', 1, NULL, NULL),
(10691, '', '3,3'',5-Trimethoxybibenzyl', 'Aromatics', 'Stilbenes', 'Stilbenes', '[CH3:3001]O[c:3]2[cH:4][cH:5][cH:6][c:1]([CH2:91][CH2:92][c:101]1[cH:102][c:103](O[CH3:103002])[cH:104][c:105](O[CH3:105001])[cH:106]1)[cH:2]2', 'COc2cccc(CCc1cc(OC)cc(OC)c1)c2', '[CH3:55]O[c:160]2[cH:111][cH:129][cH:121][c:143]([CH2:38][CH2:38][c:144]1[cH:106][c:161](O[CH3:55])[cH:98][c:161](O[CH3:55])[cH:106]1)[cH:114]2', '20 21 C:3001 11.30 -15.14 C:103002 19.77 -6.04 C:105001 20.99 -12.33 C:5 11.30 -10.94 C:6 12.51 -10.22 C:4 11.30 -12.33 C:2 13.71 -12.33 C:102 17.35 -8.83 C:106 18.57 -10.94 C:104 19.77 -8.83 C:91 14.92 -10.22 C:92 16.13 -10.94 O 12.51 -14.45 O 18.57 -6.74 O 20.99 -10.94 C:1 13.71 -10.94 C:101 17.35 -10.22 C:3 12.51 -13.05 C:103 18.57 -8.13 C:105 19.77 -10.22 1 13 1 2 14 1 3 15 1 4 5 1 4 6 2 5 16 2 6 18 1 7 16 1 7 18 2 8 17 1 8 19 2 9 17 2 9 20 1 10 19 1 10 20 2 11 12 1 11 16 1 12 17 1 13 18 1 14 19 1 15 20 1', '20 21 C 11.30 -15.14 C 19.77 -6.04 C 20.99 -12.33 C 11.30 -10.94 C 12.51 -10.22 C 11.30 -12.33 C 13.71 -12.33 C 17.35 -8.83 C 18.57 -10.94 C 19.77 -8.83 C 14.92 -10.22 C 16.13 -10.94 O 12.51 -14.45 O 18.57 -6.74 O 20.99 -10.94 C 13.71 -10.94 C 17.35 -10.22 C 12.51 -13.05 C 18.57 -8.13 C 19.77 -10.22 1 13 1 2 14 1 3 15 1 4 5 1 4 6 2 5 16 2 6 18 1 7 16 1 7 18 2 8 17 1 8 19 2 9 17 2 9 20 1 10 19 1 10 20 2 11 12 1 11 16 1 12 17 1 13 18 1 14 19 1 15 20 1', '20 21 C:55 11.30 -15.14 C:55 19.77 -6.04 C:55 20.99 -12.33 C:129 11.30 -10.94 C:121 12.51 -10.22 C:111 11.30 -12.33 C:114 13.71 -12.33 C:106 17.35 -8.83 C:106 18.57 -10.94 C:98 19.77 -8.83 C:38 14.92 -10.22 C:38 16.13 -10.94 O 12.51 -14.45 O 18.57 -6.74 O 20.99 -10.94 C:143 13.71 -10.94 C:144 17.35 -10.22 C:160 12.51 -13.05 C:161 18.57 -8.13 C:161 19.77 -10.22 1 13 1 2 14 1 3 15 1 4 5 1 4 6 2 5 16 2 6 18 1 7 16 1 7 18 2 8 17 1 8 19 2 9 17 2 9 20 1 10 19 1 10 20 2 11 12 1 11 16 1 12 17 1 13 18 1 14 19 1 15 20 1', 'C17H20O3', 272.18, 'C', 'np04_160_32', 2790, '', '', '1', 1, NULL, NULL),
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(10701, 'Miliusolide', '3aS*,5S*,7aR*)-5-Benzoyloxy-3a,4,5,7atetrahydrO-3H-benzofuran-2-one', 'Benzofuranoids', '', '', '[H][C@:8]23[CH:7]=[CH:6][C@@H:5](O[C:101](=O)[c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[CH2:4][C@@:9]2([H])[CH2:3][C:2](=O)O3', '[H][C@]23C=C[C@@H](OC(=O)c1ccccc1)C[C@@]2([H])CC(=O)O3', '[H][C@:74]23[CH:125]=[CH:134][C@@H:68](O[C:166](=O)[c:130]1[cH:130][cH:129][cH:133][cH:129][cH:130]1)[CH2:29][C@@:32]2([H])[CH2:36][C:176](=O)O3', '21 23 H 18.67 -7.93 H 18.67 -11.41 O 22.33 -9.67 O 13.70 -8.96 C:6 16.17 -8.96 C:7 17.44 -8.24 C:105 9.96 -12.53 C:106 9.96 -11.10 C:104 11.21 -13.25 C:107 11.21 -10.38 C:103 12.45 -12.53 C:3 20.04 -10.83 C:4 17.44 -11.10 O 14.94 -11.10 O 20.04 -8.51 C:2 20.89 -9.67 C:101 13.70 -10.38 C:102 12.45 -11.10 C:5 16.17 -10.38 C:8 18.67 -8.96 C:9 18.67 -10.38 20 1 -1 21 2 -1 3 16 2 4 17 2 5 6 2 5 19 1 6 20 1 7 8 2 7 9 1 8 10 1 9 11 2 10 18 2 11 18 1 12 16 1 12 21 1 13 19 1 13 21 1 14 17 1 19 14 -2 15 16 1 15 20 1 17 18 1 20 21 1', '21 23 H 18.67 -7.93 H 18.67 -11.41 O 22.33 -9.67 O 13.70 -8.96 C 16.17 -8.96 C 17.44 -8.24 C 9.96 -12.53 C 9.96 -11.10 C 11.21 -13.25 C 11.21 -10.38 C 12.45 -12.53 C 20.04 -10.83 C 17.44 -11.10 O 14.94 -11.10 O 20.04 -8.51 C 20.89 -9.67 C 13.70 -10.38 C 12.45 -11.10 C 16.17 -10.38 C 18.67 -8.96 C 18.67 -10.38 20 1 -1 21 2 -1 3 16 2 4 17 2 5 6 2 5 19 1 6 20 1 7 8 2 7 9 1 8 10 1 9 11 2 10 18 2 11 18 1 12 16 1 12 21 1 13 19 1 13 21 1 14 17 1 19 14 -2 15 16 1 15 20 1 17 18 1 20 21 1', '21 23 H 18.67 -7.93 H 18.67 -11.41 O 22.33 -9.67 O 13.70 -8.96 C:134 16.17 -8.96 C:125 17.44 -8.24 C:133 9.96 -12.53 C:129 9.96 -11.10 C:129 11.21 -13.25 C:130 11.21 -10.38 C:130 12.45 -12.53 C:36 20.04 -10.83 C:29 17.44 -11.10 O 14.94 -11.10 O 20.04 -8.51 C:176 20.89 -9.67 C:166 13.70 -10.38 C:130 12.45 -11.10 C:68 16.17 -10.38 C:74 18.67 -8.96 C:32 18.67 -10.38 20 1 -1 21 2 -1 3 16 2 4 17 2 5 6 2 5 19 1 6 20 1 7 8 2 7 9 1 8 10 1 9 11 2 10 18 2 11 18 1 12 16 1 12 21 1 13 19 1 13 21 1 14 17 1 19 14 -2 15 16 1 15 20 1 17 18 1 20 21 1', 'C15H14O4', 258.174, 'C', 'np04_445_2', 2794, '', '', '1', 1, NULL, NULL),
(10702, 'Chrysosplenol C (4'',5,6,-trihydroxy-3,3'',7-trimethoxyflavone)', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:103001]O[c:103]3[cH:102][c:101]([c:2]2o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O)[c:5](O)[c:10]1[c:4](=O)[c:3]2O[CH3:3001])[cH:106][cH:105][c:104]3O', 'COc3cc(c2oc1cc(OC)c(O)c(O)c1c(=O)c2OC)ccc3O', '[CH3:56]O[c:148]3[cH:112][c:121]([c:156]2o[c:149]1[cH:91][c:155](O[CH3:56])[c:130](O)[c:146](O)[c:106]1[c:178](=O)[c:138]2O[CH3:60])[cH:123][cH:116][c:150]3O', '26 28 C:103001 21.60 -11.65 C:7001 10.70 -8.14 C:3001 17.94 -13.75 O 15.54 -13.75 O 21.60 -7.45 O 10.70 -12.35 O 13.13 -13.75 C:105 19.18 -7.45 C:106 17.94 -8.14 C:102 19.18 -10.24 C:8 13.13 -9.54 O 21.60 -10.24 O 10.70 -9.54 O 17.94 -12.35 O 15.54 -9.54 C:104 20.39 -8.14 C:101 17.94 -9.54 C:103 20.39 -9.54 C:7 11.91 -10.24 C:6 11.91 -11.65 C:5 13.13 -12.35 C:3 16.75 -11.65 C:2 16.75 -10.24 C:4 15.54 -12.35 C:9 14.33 -10.24 C:10 14.33 -11.65 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 20 1 7 21 1 8 9 2 8 16 1 9 17 1 10 17 2 10 18 1 11 19 2 11 25 1 12 18 1 13 19 1 14 22 1 15 23 1 15 25 1 16 18 2 17 23 1 19 20 1 20 21 2 21 26 1 22 23 2 22 24 1 24 26 1 25 26 2', '26 28 C 21.60 -11.65 C 10.70 -8.14 C 17.94 -13.75 O 15.54 -13.75 O 21.60 -7.45 O 10.70 -12.35 O 13.13 -13.75 C 19.18 -7.45 C 17.94 -8.14 C 19.18 -10.24 C 13.13 -9.54 O 21.60 -10.24 O 10.70 -9.54 O 17.94 -12.35 O 15.54 -9.54 C 20.39 -8.14 C 17.94 -9.54 C 20.39 -9.54 C 11.91 -10.24 C 11.91 -11.65 C 13.13 -12.35 C 16.75 -11.65 C 16.75 -10.24 C 15.54 -12.35 C 14.33 -10.24 C 14.33 -11.65 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 20 1 7 21 1 8 9 2 8 16 1 9 17 1 10 17 2 10 18 1 11 19 2 11 25 1 12 18 1 13 19 1 14 22 1 15 23 1 15 25 1 16 18 2 17 23 1 19 20 1 20 21 2 21 26 1 22 23 2 22 24 1 24 26 1 25 26 2', '26 28 C:56 21.60 -11.65 C:56 10.70 -8.14 C:60 17.94 -13.75 O 15.54 -13.75 O 21.60 -7.45 O 10.70 -12.35 O 13.13 -13.75 C:116 19.18 -7.45 C:123 17.94 -8.14 C:112 19.18 -10.24 C:91 13.13 -9.54 O 21.60 -10.24 O 10.70 -9.54 O 17.94 -12.35 O 15.54 -9.54 C:150 20.39 -8.14 C:121 17.94 -9.54 C:148 20.39 -9.54 C:155 11.91 -10.24 C:130 11.91 -11.65 C:146 13.13 -12.35 C:138 16.75 -11.65 C:156 16.75 -10.24 C:178 15.54 -12.35 C:149 14.33 -10.24 C:106 14.33 -11.65 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 20 1 7 21 1 8 9 2 8 16 1 9 17 1 10 17 2 10 18 1 11 19 2 11 25 1 12 18 1 13 19 1 14 22 1 15 23 1 15 25 1 16 18 2 17 23 1 19 20 1 20 21 2 21 26 1 22 23 2 22 24 1 24 26 1 25 26 2', 'C18H16O8', 360.188, 'D', 'np04_445_4 ', 2794, '', '', '1', 1, NULL, NULL),
(10703, 'Isomundulinol', '', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:305][C:303]([CH3:304])=[CH:302][CH2:301][c:6]4[c:5](O)[c:10]2[C:4](=O)[C@H:3](O)[C@@H:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)O[c:9]2[c:8]3[CH:204]=[CH:203][C:202]([CH3:206])([CH3:205])O[c:7]34', 'CC(C)=CCc4c(O)c2C(=O)[C@H](O)[C@@H](c1ccccc1)Oc2c3C=CC(C)(C)Oc34', '[CH3:18][C:132]([CH3:26])=[CH:122][CH2:21][c:110]4[c:161](O)[c:100]2[C:196](=O)[C@H:73](O)[C@@H:83]([c:137]1[cH:127][cH:129][cH:129][cH:129][cH:127]1)O[c:155]2[c:102]3[CH:116]=[CH:127][C:78]([CH3:29])([CH3:28])O[c:161]34', '30 33 C:305 10.72 -14.06 C:304 9.48 -11.96 C:206 11.82 -8.76 C:205 12.82 -7.07 O 17.98 -14.01 O 15.59 -14.06 O 20.40 -12.66 C:204 15.59 -8.42 C:203 14.34 -7.72 C:302 11.92 -11.96 C:104 22.82 -8.42 C:105 21.61 -7.72 C:103 22.82 -9.81 C:106 20.40 -8.42 C:102 21.61 -10.53 C:301 13.13 -12.64 O 17.98 -9.81 O 13.13 -9.81 C:303 10.72 -12.66 C:4 17.98 -12.63 C:5 15.59 -12.63 C:101 20.40 -9.82 C:8 15.59 -9.81 C:6 14.34 -11.96 C:9 16.78 -10.53 C:7 14.34 -10.53 C:10 16.78 -11.96 C:3 19.19 -11.96 C:2 19.19 -10.53 C:202 13.13 -8.42 1 19 1 2 19 1 3 30 1 4 30 1 5 20 2 6 21 1 28 7 -1 8 9 2 8 23 1 9 30 1 10 16 1 10 19 2 11 12 1 11 13 2 12 14 2 13 15 1 14 22 1 15 22 2 16 24 1 17 25 1 17 29 1 18 26 1 18 30 1 20 27 1 20 28 1 21 24 1 21 27 2 29 22 -2 23 25 2 23 26 1 24 26 2 25 27 1 28 29 1', '30 33 C 10.72 -14.06 C 9.48 -11.96 C 11.82 -8.76 C 12.82 -7.07 O 17.98 -14.01 O 15.59 -14.06 O 20.40 -12.66 C 15.59 -8.42 C 14.34 -7.72 C 11.92 -11.96 C 22.82 -8.42 C 21.61 -7.72 C 22.82 -9.81 C 20.40 -8.42 C 21.61 -10.53 C 13.13 -12.64 O 17.98 -9.81 O 13.13 -9.81 C 10.72 -12.66 C 17.98 -12.63 C 15.59 -12.63 C 20.40 -9.82 C 15.59 -9.81 C 14.34 -11.96 C 16.78 -10.53 C 14.34 -10.53 C 16.78 -11.96 C 19.19 -11.96 C 19.19 -10.53 C 13.13 -8.42 1 19 1 2 19 1 3 30 1 4 30 1 5 20 2 6 21 1 28 7 -1 8 9 2 8 23 1 9 30 1 10 16 1 10 19 2 11 12 1 11 13 2 12 14 2 13 15 1 14 22 1 15 22 2 16 24 1 17 25 1 17 29 1 18 26 1 18 30 1 20 27 1 20 28 1 21 24 1 21 27 2 29 22 -2 23 25 2 23 26 1 24 26 2 25 27 1 28 29 1', '30 33 C:18 10.72 -14.06 C:26 9.48 -11.96 C:29 11.82 -8.76 C:28 12.82 -7.07 O 17.98 -14.01 O 15.59 -14.06 O 20.40 -12.66 C:116 15.59 -8.42 C:127 14.34 -7.72 C:122 11.92 -11.96 C:129 22.82 -8.42 C:129 21.61 -7.72 C:129 22.82 -9.81 C:127 20.40 -8.42 C:127 21.61 -10.53 C:21 13.13 -12.64 O 17.98 -9.81 O 13.13 -9.81 C:132 10.72 -12.66 C:196 17.98 -12.63 C:161 15.59 -12.63 C:137 20.40 -9.82 C:102 15.59 -9.81 C:110 14.34 -11.96 C:155 16.78 -10.53 C:161 14.34 -10.53 C:100 16.78 -11.96 C:73 19.19 -11.96 C:83 19.19 -10.53 C:78 13.13 -8.42 1 19 1 2 19 1 3 30 1 4 30 1 5 20 2 6 21 1 28 7 -1 8 9 2 8 23 1 9 30 1 10 16 1 10 19 2 11 12 1 11 13 2 12 14 2 13 15 1 14 22 1 15 22 2 16 24 1 17 25 1 17 29 1 18 26 1 18 30 1 20 27 1 20 28 1 21 24 1 21 27 2 29 22 -2 23 25 2 23 26 1 24 26 2 25 27 1 28 29 1', 'C25H26O5', 406.264, '', 'np04_454_1', 2795, '', 'No disolvente mirar material suplemenario', '1', 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
(10704, '3-Deoxy-MS-II', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:205][C:202]5([CH3:206])[CH:203]=[CH:204][c:8]4[c:9]2O[C@H:2]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH2:3][C:4](=O)[c:10]2[c:5]3O[C:302]([CH3:306])([CH3:305])[CH:303]=[CH:304][c:6]3[c:7]4O5', 'CC5(C)C=Cc4c2O[C@H](c1ccccc1)CC(=O)c2c3OC(C)(C)C=Cc3c4O5', '[CH3:28][C:78]5([CH3:29])[CH:127]=[CH:116][c:102]4[c:158]2O[C@H:79]([c:139]1[cH:126][cH:129][cH:129][cH:129][cH:126]1)[CH2:46][C:189](=O)[c:106]2[c:154]3O[C:78]([CH3:28])([CH3:28])[CH:126]=[CH:116][c:105]3[c:156]4O5', '29 33 C:205 11.59 -6.13 C:206 10.59 -7.83 C:306 13.87 -15.00 C:305 12.47 -15.02 O 16.79 -13.07 C:204 14.34 -7.48 C:304 11.93 -11.71 C:203 13.15 -6.78 C:303 11.93 -13.11 C:104 21.64 -7.48 C:103 21.64 -8.89 C:105 20.43 -6.78 C:102 20.43 -9.59 C:106 19.22 -7.48 C:3 18.01 -11.00 O 16.79 -8.89 O 11.93 -8.88 O 14.35 -13.08 C:4 16.79 -11.69 C:101 19.22 -8.89 C:8 14.34 -8.88 C:6 13.15 -11.00 C:9 15.55 -9.59 C:7 13.15 -9.59 C:5 14.34 -11.69 C:10 15.55 -11.00 C:2 18.01 -9.59 C:202 11.93 -7.48 C:302 13.15 -13.80 1 28 1 2 28 1 3 29 1 4 29 1 5 19 2 6 8 2 6 21 1 7 9 2 7 22 1 8 28 1 9 29 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 19 1 15 27 1 16 23 1 16 27 1 17 24 1 17 28 1 18 25 1 18 29 1 19 26 1 27 20 -2 21 23 2 21 24 1 22 24 2 22 25 1 23 26 1 25 26 2', '29 33 C 11.59 -6.13 C 10.59 -7.83 C 13.87 -15.00 C 12.47 -15.02 O 16.79 -13.07 C 14.34 -7.48 C 11.93 -11.71 C 13.15 -6.78 C 11.93 -13.11 C 21.64 -7.48 C 21.64 -8.89 C 20.43 -6.78 C 20.43 -9.59 C 19.22 -7.48 C 18.01 -11.00 O 16.79 -8.89 O 11.93 -8.88 O 14.35 -13.08 C 16.79 -11.69 C 19.22 -8.89 C 14.34 -8.88 C 13.15 -11.00 C 15.55 -9.59 C 13.15 -9.59 C 14.34 -11.69 C 15.55 -11.00 C 18.01 -9.59 C 11.93 -7.48 C 13.15 -13.80 1 28 1 2 28 1 3 29 1 4 29 1 5 19 2 6 8 2 6 21 1 7 9 2 7 22 1 8 28 1 9 29 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 19 1 15 27 1 16 23 1 16 27 1 17 24 1 17 28 1 18 25 1 18 29 1 19 26 1 27 20 -2 21 23 2 21 24 1 22 24 2 22 25 1 23 26 1 25 26 2', '29 33 C:28 11.59 -6.13 C:29 10.59 -7.83 C:28 13.87 -15.00 C:28 12.47 -15.02 O 16.79 -13.07 C:116 14.34 -7.48 C:116 11.93 -11.71 C:127 13.15 -6.78 C:126 11.93 -13.11 C:129 21.64 -7.48 C:129 21.64 -8.89 C:129 20.43 -6.78 C:126 20.43 -9.59 C:126 19.22 -7.48 C:46 18.01 -11.00 O 16.79 -8.89 O 11.93 -8.88 O 14.35 -13.08 C:189 16.79 -11.69 C:139 19.22 -8.89 C:102 14.34 -8.88 C:105 13.15 -11.00 C:158 15.55 -9.59 C:156 13.15 -9.59 C:154 14.34 -11.69 C:106 15.55 -11.00 C:79 18.01 -9.59 C:78 11.93 -7.48 C:78 13.15 -13.80 1 28 1 2 28 1 3 29 1 4 29 1 5 19 2 6 8 2 6 21 1 7 9 2 7 22 1 8 28 1 9 29 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 19 1 15 27 1 16 23 1 16 27 1 17 24 1 17 28 1 18 25 1 18 29 1 19 26 1 27 20 -2 21 23 2 21 24 1 22 24 2 22 25 1 23 26 1 25 26 2', 'C25H24O4', 388.265, '', 'np04_454_2', 2795, '', 'No disolvente mirar material suplemenario', '1', 1, NULL, NULL),
(10705, '', '3-(2''''-Methoxy-3''''-hydroxyphenyl)-1-(2''-hydroxyphenyl)-propenone', 'Flavonoids', 'Chalconoids', '', '[CH3:2001]O[c:2]1[c:3](O)[cH:4][cH:5][cH:6][c:1]1[CH:92]=[CH:91][C:192](=O)[c:101]2[cH:106][cH:105][cH:104][cH:103][c:102]2O', 'COc1c(O)cccc1C=CC(=O)c2ccccc2O', '[CH3:62]O[c:149]1[c:153](O)[cH:120][cH:125][cH:120][c:129]1[CH:142]=[CH:122][C:195](=O)[c:121]2[cH:131][cH:120][cH:138][cH:119][c:164]2O', '20 21 C:2001 19.75 -12.31 O 14.93 -13.73 O 14.93 -9.52 O 20.98 -10.21 C:91 16.13 -11.61 C:92 16.13 -10.21 C:104 11.26 -10.21 C:105 11.26 -11.61 C:5 18.54 -7.43 C:103 12.47 -9.52 C:4 19.75 -8.13 C:6 17.34 -8.13 C:106 12.47 -12.31 O 18.54 -11.61 C:192 14.93 -12.31 C:102 13.70 -10.21 C:3 19.75 -9.52 C:1 17.34 -9.52 C:101 13.70 -11.61 C:2 18.54 -10.21 1 14 1 2 15 2 3 16 1 4 17 1 5 6 2 5 15 1 6 18 1 7 8 2 7 10 1 8 13 1 9 11 1 9 12 2 10 16 2 11 17 2 12 18 1 13 19 2 14 20 1 15 19 1 16 19 1 17 20 1 18 20 2', '20 21 C 19.75 -12.31 O 14.93 -13.73 O 14.93 -9.52 O 20.98 -10.21 C 16.13 -11.61 C 16.13 -10.21 C 11.26 -10.21 C 11.26 -11.61 C 18.54 -7.43 C 12.47 -9.52 C 19.75 -8.13 C 17.34 -8.13 C 12.47 -12.31 O 18.54 -11.61 C 14.93 -12.31 C 13.70 -10.21 C 19.75 -9.52 C 17.34 -9.52 C 13.70 -11.61 C 18.54 -10.21 1 14 1 2 15 2 3 16 1 4 17 1 5 6 2 5 15 1 6 18 1 7 8 2 7 10 1 8 13 1 9 11 1 9 12 2 10 16 2 11 17 2 12 18 1 13 19 2 14 20 1 15 19 1 16 19 1 17 20 1 18 20 2', '20 21 C:62 19.75 -12.31 O 14.93 -13.73 O 14.93 -9.52 O 20.98 -10.21 C:122 16.13 -11.61 C:142 16.13 -10.21 C:138 11.26 -10.21 C:120 11.26 -11.61 C:125 18.54 -7.43 C:119 12.47 -9.52 C:120 19.75 -8.13 C:120 17.34 -8.13 C:131 12.47 -12.31 O 18.54 -11.61 C:195 14.93 -12.31 C:164 13.70 -10.21 C:153 19.75 -9.52 C:129 17.34 -9.52 C:121 13.70 -11.61 C:149 18.54 -10.21 1 14 1 2 15 2 3 16 1 4 17 1 5 6 2 5 15 1 6 18 1 7 8 2 7 10 1 8 13 1 9 11 1 9 12 2 10 16 2 11 17 2 12 18 1 13 19 2 14 20 1 15 19 1 16 19 1 17 20 1 18 20 2', 'C16H14O4', 270.169, 'M', 'np04_553_3', 2796, '', '', '1', 1, NULL, NULL),
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