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
(18862, 'Cycloaraloside E', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]35[CH2:7][C@H:6](O)[C@@:5]2([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[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]([C:25]([CH3:26])([CH3:27])O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]7O)O8', '[H][C@@]35C[C@H](O)[C@@]2([H])[C@](C)(C)[C@@H](O[C@@H]1O[C@H](CO)[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](C(C)(C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O8', '[H][C@@:47]35[CH2:39][C@H:68](O)[C@@:54]2([H])[C@:43]([CH3:20])([CH3:29])[C@@H:89](O[C@@H:107]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]1O)[CH2:30][CH2:32][C@@:29]24[CH2:30][C@@:21]34[CH2:26][CH2:33][C@@:45]6([CH3:21])[C@@:46]5([CH3:17])[CH2:46][C@H:74](O)[C@:58]6([H])[C@@:87]8([CH3:28])[CH2:35][CH2:26][C@@H:82]([C:78]([CH3:23])([CH3:26])O[C@@H:99]7O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]7O)O8', '60 67 H 16.87 -13.11 H 19.31 -12.54 H 14.39 -16.78 C:26 22.40 -6.29 C:27 23.68 -8.25 C:29 12.20 -17.61 C:28 13.98 -17.57 C:21 21.09 -11.13 C:18 18.16 -10.68 C:30 18.16 -14.94 O 9.48 -11.45 O 28.27 -5.09 O 15.67 -17.78 O 21.71 -12.81 O 5.86 -16.35 O 26.31 -10.87 O 5.86 -13.54 O 28.62 -9.27 O 8.25 -17.75 O 23.80 -9.68 C:106 8.25 -12.15 C:206 28.39 -6.49 C:23 19.95 -8.01 C:2 11.90 -14.24 C:22 19.12 -9.13 C:1 13.14 -13.54 C:12 16.87 -11.33 C:11 15.67 -12.07 C:7 16.87 -15.64 C:15 19.46 -13.94 C:19 14.39 -12.81 O 9.48 -14.24 O 25.98 -6.69 O 10.69 -16.38 O 23.56 -6.88 O 21.26 -9.88 C:6 15.67 -16.38 C:16 20.33 -12.81 C:103 7.06 -15.64 C:203 26.20 -9.48 C:104 7.06 -14.24 C:204 27.35 -8.68 C:102 8.25 -16.35 C:202 24.94 -8.88 C:105 8.25 -13.54 C:205 27.24 -7.29 C:3 11.90 -15.64 C:24 21.26 -8.47 C:101 9.48 -15.64 C:201 24.82 -7.48 C:25 22.40 -7.68 C:4 13.14 -16.38 C:20 19.91 -10.27 C:8 16.87 -14.24 C:13 18.16 -12.07 C:14 18.16 -13.54 C:17 19.46 -11.60 C:5 14.39 -15.64 C:9 15.67 -13.54 C:10 14.39 -14.24 54 1 -1 57 2 -2 58 3 -2 4 51 1 5 51 1 52 6 -1 52 7 -2 53 8 -2 55 9 -1 56 10 -2 11 21 1 12 22 1 37 13 -2 38 14 -1 39 15 -1 40 16 -2 41 17 -2 42 18 -1 43 19 -2 44 20 -1 45 21 -1 46 22 -2 23 25 1 23 48 1 24 26 1 24 47 1 25 53 1 26 60 1 27 28 1 27 55 1 28 59 1 29 37 1 29 54 1 30 38 1 30 56 1 59 31 -1 60 31 -1 32 45 1 32 49 1 33 46 1 33 50 1 47 34 -1 49 34 -1 50 35 -2 35 51 1 36 48 1 36 53 1 37 58 1 38 57 1 39 41 1 39 43 1 40 42 1 40 44 1 41 45 1 42 46 1 43 49 1 44 50 1 47 52 1 48 51 -1 52 58 1 53 57 1 54 56 1 54 59 1 55 56 1 55 57 1 58 60 1 59 60 1', '60 67 H 16.87 -13.11 H 19.31 -12.54 H 14.39 -16.78 C 22.40 -6.29 C 23.68 -8.25 C 12.20 -17.61 C 13.98 -17.57 C 21.09 -11.13 C 18.16 -10.68 C 18.16 -14.94 O 9.48 -11.45 O 28.27 -5.09 O 15.67 -17.78 O 21.71 -12.81 O 5.86 -16.35 O 26.31 -10.87 O 5.86 -13.54 O 28.62 -9.27 O 8.25 -17.75 O 23.80 -9.68 C 8.25 -12.15 C 28.39 -6.49 C 19.95 -8.01 C 11.90 -14.24 C 19.12 -9.13 C 13.14 -13.54 C 16.87 -11.33 C 15.67 -12.07 C 16.87 -15.64 C 19.46 -13.94 C 14.39 -12.81 O 9.48 -14.24 O 25.98 -6.69 O 10.69 -16.38 O 23.56 -6.88 O 21.26 -9.88 C 15.67 -16.38 C 20.33 -12.81 C 7.06 -15.64 C 26.20 -9.48 C 7.06 -14.24 C 27.35 -8.68 C 8.25 -16.35 C 24.94 -8.88 C 8.25 -13.54 C 27.24 -7.29 C 11.90 -15.64 C 21.26 -8.47 C 9.48 -15.64 C 24.82 -7.48 C 22.40 -7.68 C 13.14 -16.38 C 19.91 -10.27 C 16.87 -14.24 C 18.16 -12.07 C 18.16 -13.54 C 19.46 -11.60 C 14.39 -15.64 C 15.67 -13.54 C 14.39 -14.24 54 1 -1 57 2 -2 58 3 -2 4 51 1 5 51 1 52 6 -1 52 7 -2 53 8 -2 55 9 -1 56 10 -2 11 21 1 12 22 1 37 13 -2 38 14 -1 39 15 -1 40 16 -2 41 17 -2 42 18 -1 43 19 -2 44 20 -1 45 21 -1 46 22 -2 23 25 1 23 48 1 24 26 1 24 47 1 25 53 1 26 60 1 27 28 1 27 55 1 28 59 1 29 37 1 29 54 1 30 38 1 30 56 1 59 31 -1 60 31 -1 32 45 1 32 49 1 33 46 1 33 50 1 47 34 -1 49 34 -1 50 35 -2 35 51 1 36 48 1 36 53 1 37 58 1 38 57 1 39 41 1 39 43 1 40 42 1 40 44 1 41 45 1 42 46 1 43 49 1 44 50 1 47 52 1 48 51 -1 52 58 1 53 57 1 54 56 1 54 59 1 55 56 1 55 57 1 58 60 1 59 60 1', '60 67 H 16.87 -13.11 H 19.31 -12.54 H 14.39 -16.78 C:23 22.40 -6.29 C:26 23.68 -8.25 C:20 12.20 -17.61 C:29 13.98 -17.57 C:28 21.09 -11.13 C:21 18.16 -10.68 C:17 18.16 -14.94 O 9.48 -11.45 O 28.27 -5.09 O 15.67 -17.78 O 21.71 -12.81 O 5.86 -16.35 O 26.31 -10.87 O 5.86 -13.54 O 28.62 -9.27 O 8.25 -17.75 O 23.80 -9.68 C:63 8.25 -12.15 C:63 28.39 -6.49 C:26 19.95 -8.01 C:30 11.90 -14.24 C:35 19.12 -9.13 C:32 13.14 -13.54 C:33 16.87 -11.33 C:26 15.67 -12.07 C:39 16.87 -15.64 C:46 19.46 -13.94 C:30 14.39 -12.81 O 9.48 -14.24 O 25.98 -6.69 O 10.69 -16.38 O 23.56 -6.88 O 21.26 -9.88 C:68 15.67 -16.38 C:74 20.33 -12.81 C:78 7.06 -15.64 C:78 26.20 -9.48 C:72 7.06 -14.24 C:71 27.35 -8.68 C:76 8.25 -16.35 C:75 24.94 -8.88 C:78 8.25 -13.54 C:78 27.24 -7.29 C:89 11.90 -15.64 C:82 21.26 -8.47 C:107 9.48 -15.64 C:99 24.82 -7.48 C:78 22.40 -7.68 C:43 13.14 -16.38 C:87 19.91 -10.27 C:47 16.87 -14.24 C:45 18.16 -12.07 C:46 18.16 -13.54 C:58 19.46 -11.60 C:54 14.39 -15.64 C:21 15.67 -13.54 C:29 14.39 -14.24 54 1 -1 57 2 -2 58 3 -2 4 51 1 5 51 1 52 6 -1 52 7 -2 53 8 -2 55 9 -1 56 10 -2 11 21 1 12 22 1 37 13 -2 38 14 -1 39 15 -1 40 16 -2 41 17 -2 42 18 -1 43 19 -2 44 20 -1 45 21 -1 46 22 -2 23 25 1 23 48 1 24 26 1 24 47 1 25 53 1 26 60 1 27 28 1 27 55 1 28 59 1 29 37 1 29 54 1 30 38 1 30 56 1 59 31 -1 60 31 -1 32 45 1 32 49 1 33 46 1 33 50 1 47 34 -1 49 34 -1 50 35 -2 35 51 1 36 48 1 36 53 1 37 58 1 38 57 1 39 41 1 39 43 1 40 42 1 40 44 1 41 45 1 42 46 1 43 49 1 44 50 1 47 52 1 48 51 -1 52 58 1 53 57 1 54 56 1 54 59 1 55 56 1 55 57 1 58 60 1 59 60 1', 'C42H70O15', 814.464, 'P', 'cnc04_303_92', 4734, '', '', '1', 47, NULL, NULL),
(18864, 'Macrophyllosaponin C', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:17]2([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O)[C:25]([CH3:27])([CH3:26])O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[CH2:16][CH2:15][C@:14]6([CH3:30])[C@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]37[CH2:19][C@@:10]35[C@@H:1](O)[CH2:2][C@H:3](O[C@@H:101]4O[C@@H:105]([CH3:106])[C@H:104](O)[C@@H:103](O)[C@H:102]4O)[C@@:4]([CH3:29])([CH3:28])[C@:5]5([H])[CH2:6][C@H:7](O)[C@@:8]67[H]', '[H][C@]2([C@H](C)CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]6(C)[C@]2(C)CC[C@@]37C[C@@]35[C@@H](O)C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@](C)(C)[C@]5([H])C[C@H](O)[C@@]67[H]', '[H][C@:54]2([C@H:38]([CH3:20])[CH2:36][CH2:30][C@H:79](O)[C:83]([CH3:24])([CH3:24])O[C@@H:99]1O[C@H:79]([CH2:64]O)[C@@H:73](O)[C@H:79](O)[C@H:76]1O)[CH2:31][CH2:40][C@:51]6([CH3:20])[C@:48]2([CH3:19])[CH2:35][CH2:28][C@@:23]37[CH2:30][C@@:32]35[C@@H:75](O)[CH2:38][C@H:86](O[C@@H:105]4O[C@@H:71]([CH3:19])[C@H:75](O)[C@@H:74](O)[C@H:74]4O)[C@@:43]([CH3:16])([CH3:27])[C@:41]5([H])[CH2:33][C@H:72](O)[C@@:57]67[H]', '59 65 H 19.91 -10.26 H 15.04 -14.50 H 17.48 -10.82 C:21 19.58 -6.96 C:106 8.89 -9.85 C:27 24.80 -10.91 C:26 26.66 -9.24 C:29 12.85 -15.33 C:28 14.62 -15.29 C:18 18.73 -8.44 C:30 18.73 -12.65 O 21.64 -12.81 O 24.72 -7.15 O 13.80 -9.85 O 18.68 -14.10 O 6.47 -11.25 O 6.47 -14.05 O 27.20 -15.33 O 24.49 -15.91 O 8.89 -15.45 O 28.05 -12.65 C:206 22.58 -13.85 C:22 21.92 -7.70 C:23 22.87 -8.78 C:16 20.91 -10.52 C:15 20.06 -11.66 C:12 17.48 -9.08 C:11 16.28 -9.85 C:2 12.54 -11.95 C:6 16.28 -14.10 C:19 15.04 -10.52 O 10.11 -11.95 O 24.38 -12.21 O 11.33 -14.05 O 26.17 -10.57 C:20 20.51 -8.02 C:105 8.89 -11.25 C:24 24.28 -8.48 C:1 13.80 -11.25 C:7 17.48 -13.38 C:104 7.68 -11.95 C:103 7.68 -13.35 C:203 26.26 -14.28 C:204 24.90 -14.58 C:102 8.89 -14.05 C:202 26.69 -12.95 C:205 23.95 -13.55 C:3 12.54 -13.38 C:101 10.11 -13.35 C:201 25.74 -11.91 C:25 25.23 -9.53 C:4 13.80 -14.10 C:17 20.06 -9.36 C:5 15.04 -13.38 C:13 18.73 -9.85 C:14 18.73 -11.25 C:8 17.48 -11.95 C:9 16.28 -11.25 C:10 15.04 -11.95 53 1 -2 54 2 -2 57 3 -1 36 4 -2 37 5 -2 6 51 1 7 51 1 52 8 -1 52 9 -2 55 10 -1 56 11 -2 12 22 1 38 13 -2 39 14 -2 40 15 -1 41 16 -1 42 17 -2 43 18 -1 44 19 -2 45 20 -2 46 21 -2 47 22 -1 23 24 1 23 36 1 24 38 1 25 26 1 25 53 1 26 56 1 27 28 1 27 55 1 28 58 1 29 39 1 29 48 1 30 40 1 30 54 1 58 31 -1 59 31 -1 32 37 1 32 49 1 33 47 1 33 50 1 48 34 -1 49 34 -1 50 35 -1 35 51 1 36 53 1 37 41 1 38 51 1 39 59 1 40 57 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 49 1 46 50 1 48 52 1 52 54 1 53 55 1 54 59 1 55 56 1 56 57 1 57 58 1 58 59 1', '59 65 H 19.91 -10.26 H 15.04 -14.50 H 17.48 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C:72 17.48 -13.38 C:75 7.68 -11.95 C:74 7.68 -13.35 C:79 26.26 -14.28 C:73 24.90 -14.58 C:74 8.89 -14.05 C:76 26.69 -12.95 C:79 23.95 -13.55 C:86 12.54 -13.38 C:105 10.11 -13.35 C:99 25.74 -11.91 C:83 25.23 -9.53 C:43 13.80 -14.10 C:54 20.06 -9.36 C:41 15.04 -13.38 C:48 18.73 -9.85 C:51 18.73 -11.25 C:57 17.48 -11.95 C:23 16.28 -11.25 C:32 15.04 -11.95 53 1 -2 54 2 -2 57 3 -1 36 4 -2 37 5 -2 6 51 1 7 51 1 52 8 -1 52 9 -2 55 10 -1 56 11 -2 12 22 1 38 13 -2 39 14 -2 40 15 -1 41 16 -1 42 17 -2 43 18 -1 44 19 -2 45 20 -2 46 21 -2 47 22 -1 23 24 1 23 36 1 24 38 1 25 26 1 25 53 1 26 56 1 27 28 1 27 55 1 28 58 1 29 39 1 29 48 1 30 40 1 30 54 1 58 31 -1 59 31 -1 32 37 1 32 49 1 33 47 1 33 50 1 48 34 -1 49 34 -1 50 35 -1 35 51 1 36 53 1 37 41 1 38 51 1 39 59 1 40 57 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 49 1 46 50 1 48 52 1 52 54 1 53 55 1 54 59 1 55 56 1 56 57 1 57 58 1 58 59 1', 'C42H72O14', 800.465, 'M', 'cnc04_303_94', 4734, '', '', '1', 47, NULL, NULL),
(18865, 'Macrophyllosaponin E', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:17]2([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O)[C:25]([CH3:26])([CH3:27])O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[CH2:16][CH2:15][C@:14]6([CH3:30])[C@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]37[CH2:19][C@@:10]35[C@@H:1](O)[CH2:2][C@H:3](O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[C@:4]([CH3:28])([CH3:29])[C@:5]5([H])[CH2:6][C@H:7](O)[C@@:8]67[H]', '[H][C@]2([C@H](C)CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]6(C)[C@]2(C)CC[C@@]37C[C@@]35[C@@H](O)C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(C)[C@]5([H])C[C@H](O)[C@@]67[H]', 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(18870, 'Macrophyllosaponin A', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:17]2([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O[C@H:201]1O[CH2:205][C@H:204](O[C:204001]([CH3:204002])=O)[C@@H:203](O)[C@@H:202]1O)[C:25]([CH3:26])([CH3:27])O)[CH2:16][CH2:15][C@:14]6([CH3:30])[C@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]37[CH2:19][C@@:10]35[C@@H:1](O)[CH2:2][C@H:3](O[C@@H:101]4O[C@@H:105]([CH3:106])[C@H:104](O)[C@@H:103](O)[C@H:102]4O)[C@:4]([CH3:28])([CH3:29])[C@:5]5([H])[CH2:6][C@H:7](O)[C@@:8]67[H]', '[H][C@]2([C@H](C)CC[C@H](O[C@H]1OC[C@H](OC(C)=O)[C@@H](O)[C@@H]1O)C(C)(C)O)CC[C@]6(C)[C@]2(C)CC[C@@]37C[C@@]35[C@@H](O)C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@](C)(C)[C@]5([H])C[C@H](O)[C@@]67[H]', 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-15.79 C:173 28.89 -8.77 C:71 6.65 -12.99 C:39 18.27 -9.76 C:75 11.56 -12.99 C:72 15.24 -15.12 C:75 5.44 -13.69 C:74 5.44 -15.09 C:76 25.66 -6.98 C:75 24.29 -7.27 C:74 6.65 -15.79 C:75 26.58 -8.03 C:106 23.85 -8.60 C:105 7.87 -15.09 C:90 22.04 -10.22 C:86 10.30 -15.12 C:74 22.99 -11.27 C:43 11.56 -15.84 C:54 17.82 -11.10 C:41 12.80 -15.12 C:48 16.49 -11.59 C:51 16.49 -12.99 C:57 15.24 -13.69 C:23 14.04 -12.99 C:32 12.80 -13.69 54 1 -2 55 2 -2 58 3 -1 4 37 1 38 5 -2 39 6 -2 7 52 1 8 52 1 53 9 -2 53 10 -1 56 11 -1 57 12 -2 13 37 2 40 14 -2 41 15 -1 42 16 -1 43 17 -2 44 18 -2 45 19 -1 46 20 -2 21 52 1 22 23 1 22 39 1 23 50 1 24 32 1 24 47 1 25 26 1 25 54 1 26 57 1 27 28 1 27 56 1 28 59 1 29 40 1 29 51 1 30 41 1 30 55 1 59 31 -1 60 31 -1 32 48 1 33 37 1 47 33 -1 34 38 1 34 49 1 48 35 -2 50 35 -2 49 36 -1 51 36 -1 38 42 1 39 54 1 40 60 1 41 58 1 42 43 1 43 46 1 44 45 1 44 47 1 45 48 1 46 49 1 50 52 1 51 53 1 53 55 1 54 56 1 55 60 1 56 57 1 57 58 1 58 59 1 59 60 1', 'C43H72O14', 812.476, 'M', 'cnc04_303_100', 4734, '', '', '1', 47, 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
(18871, 'Agroastragaloside II', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]46[CH2:7][C@H:6](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[CH2:105][C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:1][C@@:10]35[CH2:19][C@@:9]45[CH2:11][CH2:12][C@:13]7([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O)[C:25]([CH3:27])([CH3:26])O)[C@@H:16](O)[CH2:15][C@@:14]67[CH3:30]', '[H][C@@]46C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3([H])[C@](C)(C)[C@@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@H](O)[C@H]2O)CC[C@@]35C[C@@]45CC[C@]7(C)[C@@]([H])([C@H](C)CC[C@H](O)C(C)(C)O)[C@@H](O)C[C@@]67C', '[H][C@@:46]46[CH2:35][C@H:79](O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[C@@:53]3([H])[C@:42]([CH3:20])([CH3:28])[C@@H:89](O[C@@H:105]2O[CH2:67][C@@H:72](O[C:170]([CH3:21])=O)[C@H:76](O)[C@H:76]2O)[CH2:30][CH2:32][C@@:29]35[CH2:29][C@@:22]45[CH2:26][CH2:33][C@:46]7([CH3:19])[C@@:57]([H])([C@H:29]([CH3:19])[CH2:33][CH2:28][C@H:77](O)[C:73]([CH3:27])([CH3:26])O)[C@@H:72](O)[CH2:48][C@@:47]67[CH3:17]', '61 67 H 18.76 -8.92 H 21.20 -8.36 H 16.33 -12.60 C:104002 6.55 -7.25 C:21 20.86 -5.05 C:27 26.08 -9.01 C:26 27.94 -7.34 C:29 14.14 -13.43 C:28 15.91 -13.39 C:18 20.01 -6.54 C:30 20.01 -10.74 O 8.96 -7.25 O 22.50 -12.14 O 26.00 -5.25 O 23.59 -8.64 O 20.05 -17.75 O 22.46 -16.36 O 7.75 -12.14 O 10.17 -13.55 O 17.63 -16.40 O 27.45 -8.67 C:206 22.50 -13.55 C:22 23.20 -5.80 C:23 24.15 -6.88 C:2 13.83 -10.04 C:105 10.17 -9.35 C:1 15.09 -9.35 C:12 18.76 -7.18 C:11 17.56 -7.95 C:15 21.35 -9.75 C:7 18.76 -11.47 C:19 16.33 -8.62 O 11.39 -10.04 O 7.75 -9.35 O 20.01 -13.55 O 12.62 -12.14 O 17.59 -13.60 C:104001 7.75 -7.95 C:20 21.79 -6.12 C:24 25.56 -6.58 C:16 22.19 -8.62 C:203 20.05 -16.36 C:204 21.26 -15.64 C:103 8.96 -11.44 C:102 10.17 -12.14 C:202 18.83 -15.68 C:205 21.29 -14.24 C:104 8.96 -10.04 C:101 11.39 -11.44 C:201 18.83 -14.28 C:3 13.83 -11.47 C:6 17.56 -12.19 C:25 26.51 -7.63 C:4 15.09 -12.19 C:8 18.76 -10.04 C:17 21.35 -7.46 C:13 20.01 -7.95 C:14 20.01 -9.35 C:5 16.33 -11.47 C:9 17.56 -9.35 C:10 16.33 -10.04 55 1 -1 56 2 -2 59 3 -2 4 38 1 39 5 -2 6 53 1 7 53 1 54 8 -1 54 9 -2 57 10 -1 58 11 -2 12 38 2 13 22 1 40 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -1 45 19 -2 46 20 -1 21 53 1 47 22 -2 23 24 1 23 39 1 24 40 1 25 27 1 25 51 1 26 33 1 26 48 1 27 61 1 28 29 1 28 57 1 29 60 1 30 41 1 30 58 1 31 52 1 31 55 1 60 32 -1 61 32 -1 33 49 1 34 38 1 48 34 -2 35 47 1 35 50 1 49 36 -1 51 36 -1 50 37 -2 52 37 -2 39 56 1 40 53 1 41 56 1 42 43 1 42 46 1 43 47 1 44 45 1 44 48 1 45 49 1 46 50 1 51 54 1 52 59 1 54 59 1 55 58 1 55 60 1 56 57 1 57 58 1 59 61 1 60 61 1', '61 67 H 18.76 -8.92 H 21.20 -8.36 H 16.33 -12.60 C 6.55 -7.25 C 20.86 -5.05 C 26.08 -9.01 C 27.94 -7.34 C 14.14 -13.43 C 15.91 -13.39 C 20.01 -6.54 C 20.01 -10.74 O 8.96 -7.25 O 22.50 -12.14 O 26.00 -5.25 O 23.59 -8.64 O 20.05 -17.75 O 22.46 -16.36 O 7.75 -12.14 O 10.17 -13.55 O 17.63 -16.40 O 27.45 -8.67 C 22.50 -13.55 C 23.20 -5.80 C 24.15 -6.88 C 13.83 -10.04 C 10.17 -9.35 C 15.09 -9.35 C 18.76 -7.18 C 17.56 -7.95 C 21.35 -9.75 C 18.76 -11.47 C 16.33 -8.62 O 11.39 -10.04 O 7.75 -9.35 O 20.01 -13.55 O 12.62 -12.14 O 17.59 -13.60 C 7.75 -7.95 C 21.79 -6.12 C 25.56 -6.58 C 22.19 -8.62 C 20.05 -16.36 C 21.26 -15.64 C 8.96 -11.44 C 10.17 -12.14 C 18.83 -15.68 C 21.29 -14.24 C 8.96 -10.04 C 11.39 -11.44 C 18.83 -14.28 C 13.83 -11.47 C 17.56 -12.19 C 26.51 -7.63 C 15.09 -12.19 C 18.76 -10.04 C 21.35 -7.46 C 20.01 -7.95 C 20.01 -9.35 C 16.33 -11.47 C 17.56 -9.35 C 16.33 -10.04 55 1 -1 56 2 -2 59 3 -2 4 38 1 39 5 -2 6 53 1 7 53 1 54 8 -1 54 9 -2 57 10 -1 58 11 -2 12 38 2 13 22 1 40 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -1 45 19 -2 46 20 -1 21 53 1 47 22 -2 23 24 1 23 39 1 24 40 1 25 27 1 25 51 1 26 33 1 26 48 1 27 61 1 28 29 1 28 57 1 29 60 1 30 41 1 30 58 1 31 52 1 31 55 1 60 32 -1 61 32 -1 33 49 1 34 38 1 48 34 -2 35 47 1 35 50 1 49 36 -1 51 36 -1 50 37 -2 52 37 -2 39 56 1 40 53 1 41 56 1 42 43 1 42 46 1 43 47 1 44 45 1 44 48 1 45 49 1 46 50 1 51 54 1 52 59 1 54 59 1 55 58 1 55 60 1 56 57 1 57 58 1 59 61 1 60 61 1', '61 67 H 18.76 -8.92 H 21.20 -8.36 H 16.33 -12.60 C:21 6.55 -7.25 C:19 20.86 -5.05 C:27 26.08 -9.01 C:26 27.94 -7.34 C:20 14.14 -13.43 C:28 15.91 -13.39 C:19 20.01 -6.54 C:17 20.01 -10.74 O 8.96 -7.25 O 22.50 -12.14 O 26.00 -5.25 O 23.59 -8.64 O 20.05 -17.75 O 22.46 -16.36 O 7.75 -12.14 O 10.17 -13.55 O 17.63 -16.40 O 27.45 -8.67 C:63 22.50 -13.55 C:33 23.20 -5.80 C:28 24.15 -6.88 C:30 13.83 -10.04 C:67 10.17 -9.35 C:32 15.09 -9.35 C:33 18.76 -7.18 C:26 17.56 -7.95 C:48 21.35 -9.75 C:35 18.76 -11.47 C:29 16.33 -8.62 O 11.39 -10.04 O 7.75 -9.35 O 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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
(18879, 'Trojanoside B', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]46[CH2:7][C@H:6](O[C@@H:201]1O[CH2:205][C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@@:5]3([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:1][C@@:10]35[CH2:19][C@@:9]45[CH2:11][CH2:12][C@@:13]7([CH3:18])[C@@:14]6([CH3:30])[CH2:15][C@H:16](O)[C@:17]7([H])[C@@:20]9([CH3:21])[CH2:22][CH2:23][C@@H:24]([C:25]([CH3:27])([CH3:26])O[C@@H:301]8O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]8O)O9', '[H][C@@]46C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]3([H])[C@@](C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]35C[C@@]45CC[C@@]7(C)[C@@]6(C)C[C@H](O)[C@]7([H])[C@@]9(C)CC[C@@H](C(C)(C)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O9', 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39 -2 39 58 1 40 53 1 40 60 1 41 44 1 42 45 1 43 64 1 44 48 1 45 49 1 46 47 1 46 50 1 47 51 1 48 55 1 49 56 1 50 57 1 52 59 1 53 58 -1 54 65 1 59 65 1 60 64 1 61 63 1 61 66 1 62 63 1 62 64 1 65 67 1 66 67 1', '67 75 H 16.86 -11.10 H 19.33 -10.52 H 14.37 -14.74 C 23.71 -6.24 C 22.45 -4.27 C 13.97 -15.53 C 12.22 -15.57 C 21.14 -9.13 C 18.12 -8.67 C 18.12 -12.89 O 28.30 -3.04 O 5.87 -11.52 O 20.63 -18.40 O 21.76 -10.79 O 5.87 -14.30 O 18.19 -19.86 O 26.37 -8.83 O 28.67 -7.21 O 8.29 -15.71 O 15.69 -18.46 O 23.83 -7.63 C 28.42 -4.43 C 19.98 -6.00 C 11.92 -12.22 C 19.13 -7.12 C 13.15 -11.52 C 16.86 -9.32 C 15.65 -10.05 C 8.29 -11.52 C 19.39 -16.34 C 19.48 -11.92 C 16.86 -13.60 C 14.37 -10.79 O 9.49 -12.22 O 18.12 -15.67 O 26.00 -4.65 O 10.72 -14.34 O 15.65 -15.74 O 23.59 -4.86 O 21.31 -7.87 C 7.08 -12.22 C 19.39 -17.73 C 20.36 -10.79 C 7.08 -13.60 C 18.19 -18.46 C 26.25 -7.44 C 27.40 -6.63 C 8.29 -14.30 C 16.91 -17.80 C 24.98 -6.84 C 27.27 -5.24 C 11.92 -13.60 C 21.31 -6.46 C 15.65 -14.34 C 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63 10 -2 11 22 1 41 12 -2 42 13 -1 43 14 -1 44 15 -1 45 16 -2 46 17 -2 47 18 -1 48 19 -2 49 20 -1 50 21 -1 51 22 -2 23 25 1 23 53 1 24 26 1 24 52 1 25 60 1 26 67 1 27 28 1 27 62 1 28 66 1 29 34 1 29 41 1 30 35 1 30 42 1 31 43 1 31 63 1 32 54 1 32 61 1 66 33 -1 67 33 -1 34 55 1 35 56 1 36 51 1 36 57 1 52 37 -1 55 37 -1 54 38 -2 56 38 -2 57 39 -2 39 58 1 40 53 1 40 60 1 41 44 1 42 45 1 43 64 1 44 48 1 45 49 1 46 47 1 46 50 1 47 51 1 48 55 1 49 56 1 50 57 1 52 59 1 53 58 -1 54 65 1 59 65 1 60 64 1 61 63 1 61 66 1 62 63 1 62 64 1 65 67 1 66 67 1', 'C46H76O18', 916.505, 'M', 'cnc04_303_110', 4734, '', '', '1', 47, NULL, NULL),
(18880, 'Trojanoside H', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]57[CH2:7][C@H:6](O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O)[C@@:5]4([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[CH2:205][C@H:204](O)[C@H:203](O)[C@H:202]3O)[CH2:2][CH2:1][C@@:10]46[CH2:19][C@@:9]56[CH2:11][CH2:12][C@@:13]8([CH3:18])[C@@:14]7([CH3:30])[CH2:15][C@H:16](O)[C@:17]8([H])[C@@:20]9([CH3:21])[CH2:22][CH2:23][C@@H:24]([C:25]([CH3:26])([CH3:27])O)O9', '[H][C@@]57C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4([H])[C@](C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)CC[C@@]46C[C@@]56CC[C@@]8(C)[C@@]7(C)C[C@H](O)[C@]8([H])[C@@]9(C)CC[C@@H](C(C)(C)O)O9', 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(18887, 'Cycloaraloside F', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]46[CH2:7][C@H:6](O)[C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O[C@@H:201]2O[CH2:204][C@:203](O)([CH2:205]O)[C@H:202]2O)[CH2:2][CH2:1][C@@:10]35[CH2:19][C@@:9]45[CH2:11][CH2:12][C@@:13]7([CH3:18])[C@@:14]6([CH3:30])[CH2:15][C@H:16](O)[C@:17]7([H])[C@@:20]9([CH3:21])[CH2:22][CH2:23][C@@H:24]([C:25]([CH3:26])([CH3:27])O[C@@H:301]8O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]8O)O9', '[H][C@@]46C[C@H](O)[C@@]3([H])[C@](C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@](O)(CO)[C@H]2O)CC[C@@]35C[C@@]45CC[C@@]7(C)[C@@]6(C)C[C@H](O)[C@]7([H])[C@@]9(C)CC[C@@H](C(C)(C)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O9', 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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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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@@:47]58[CH2:35][C@H:80](O[C@@H:105]1O[C@H:77]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]1O)[C@@:53]4([H])[C@@:43]([CH3:28])([CH3:20])[C@@H:90](O[C@@H:106]2O[CH2:66][C@@H:71](O)[C@H:77](O)[C@H:83]2O[C@@H:106]3O[CH2:67][C@H:69](O)[C@H:75](O)[C@H:73]3O)[CH2:30][CH2:33][C@@:30]46[CH2:29][C@@:22]56[CH2:27][CH2:34][C@:46]9([CH3:18])[C@@:58]([H])([C@H:31]([CH3:18])[CH2:33][CH2:29][C@H:90](O[C@@H:105]7O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]7O)[C:74]([CH3:27])([CH3:24])O)[C@@H:73](O)[CH2:48][C@@:47]89[CH3:16]', '78 86 H 17.58 -10.43 H 20.00 -9.87 H 15.18 -14.11 C:21 19.67 -6.56 C:26 26.79 -8.85 C:27 24.90 -10.52 C:28 14.77 -14.89 C:29 13.00 -14.93 C:18 18.82 -8.05 C:30 18.82 -12.27 O 28.99 -9.61 O 21.27 -13.66 O 4.17 -17.86 O 6.60 -10.86 O 22.43 -10.13 O 6.60 -19.26 O 28.44 -3.53 O 18.86 -19.25 O 30.31 -5.63 O 21.27 -17.86 O 6.60 -13.66 O 9.02 -17.85 O 25.70 -4.10 O 16.35 -17.86 O 26.28 -10.18 C:406 29.43 -8.28 C:306 21.27 -15.06 C:22 22.04 -7.31 C:23 22.99 -8.39 C:2 12.69 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C:23 22.18 -9.26 C:28 24.62 -4.94 C:23 17.88 -11.88 C:19 20.92 -7.09 C:17 18.39 -7.09 O 18.52 -5.60 O 13.54 -5.74 O 17.01 -13.14 O 7.48 -14.85 O 26.99 -6.53 O 12.33 -20.45 O 14.75 -19.04 O 9.90 -16.25 O 14.75 -16.25 O 9.90 -7.85 O 9.90 -10.64 C:128 20.92 -5.74 C:63 16.39 -11.88 C:27 15.97 -8.55 C:27 23.39 -8.55 C:18 19.68 -10.64 C:28 24.62 -7.85 C:40 17.16 -7.85 C:33 20.92 -9.95 C:67 8.70 -12.75 C:42 25.85 -4.25 C:45 23.39 -4.25 O 11.11 -5.74 O 9.90 -12.04 O 11.11 -16.94 O 14.75 -10.64 O 13.54 -8.55 O 12.33 -14.85 O 12.33 -12.04 C:199 19.68 -6.38 C:170 12.33 -6.44 C:169 22.18 -6.38 C:70 11.11 -18.34 C:71 8.70 -14.15 C:75 25.85 -5.74 C:74 12.33 -19.04 C:73 13.54 -18.34 C:78 9.90 -14.85 C:72 13.54 -16.94 C:74 11.11 -8.55 C:77 11.11 -9.95 C:91 15.97 -9.95 C:102 12.33 -16.25 C:103 11.11 -12.75 C:106 13.54 -9.95 C:78 12.33 -7.85 C:80 11.11 -14.15 C:79 12.33 -10.64 C:31 24.62 -3.51 C:46 23.39 -5.74 C:45 22.18 -7.85 C:56 18.39 -9.95 C:38 24.62 -6.38 C:45 17.16 -10.64 C:62 19.68 -7.85 C:44 20.92 -8.55 C:37 18.39 -8.55 62 1 -1 64 2 -2 67 3 -2 4 35 1 45 5 -2 61 6 -1 61 7 -2 63 8 -2 65 9 -1 66 10 -2 68 11 -1 69 12 -1 13 42 2 14 43 2 15 25 1 46 16 -2 47 17 -1 48 18 -1 49 19 -2 50 20 -1 51 21 -2 52 22 -2 53 23 -1 24 42 1 24 44 2 66 25 -1 26 30 1 26 54 1 27 29 1 27 63 1 28 31 1 28 64 1 29 65 1 30 69 1 31 68 1 32 36 1 32 46 1 33 47 1 33 61 1 34 61 1 34 62 1 35 43 1 36 56 1 37 45 1 37 55 1 54 38 -1 57 38 -1 39 57 1 39 58 1 55 40 -1 59 40 -2 56 41 -1 60 41 -2 42 67 1 58 43 -1 44 62 1 44 63 1 45 48 1 46 50 1 47 65 1 48 49 1 49 51 1 50 59 1 51 55 1 52 53 1 52 58 1 53 60 1 54 66 1 56 59 1 57 60 1 62 65 1 63 68 1 64 66 1 64 69 1 67 68 1 67 69 1', 'C48H76O18', 940.527, 'P', 'cnc04_303_156', 4734, '', '', '1', 47, 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
(18902, '', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][C@@H:22](O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][C:11](=O)[C@@:9]8([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@@:4]([CH3:23])([CH2:24]O)[C@@H:3](O[C@@H:101]4O[C@H:105]([C:106](=O)O[CH3:106001])[C@@H:104](O)[C@H:103](O)[C@H:102]4O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O)[C@H:202]5O[C@@H:301]6O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]6O)[CH2:2][CH2:1][C@@:10]78[CH3:25]', '[H][C@@]12C[C@@](C)(C)C[C@@H](O)[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@@]8([H])[C@@]3(C)CC[C@@]7([H])[C@@](C)(CO)[C@@H](O[C@@H]4O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]78C', '[H][C@@:45]12[CH2:45][C@@:31]([CH3:33])([CH3:22])[CH2:42][C@@H:75](O)[C@:37]1([CH3:28])[CH2:28][CH2:27][C@:45]3([CH3:23])[C:170]2=[CH:128][C:199](=O)[C@@:62]8([H])[C@@:44]3([CH3:19])[CH2:33][CH2:18][C@@:56]7([H])[C@@:45]([CH3:23])([CH2:63]O)[C@@H:91](O[C@@H:105]4O[C@H:78]([C:170](=O)O[CH3:52])[C@@H:73](O)[C@H:76](O)[C@H:78]4O[C@@H:102]5O[C@H:77]([CH2:62]O)[C@H:71](O)[C@H:76](O)[C@H:76]5O[C@@H:102]6O[C@@H:69]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:72]6O)[CH2:27][CH2:39][C@@:37]78[CH3:17]', '71 78 H 23.39 -6.96 H 18.39 -11.04 H 19.68 -8.82 C:106001 11.11 -4.34 C:306 9.90 -19.04 C:29 25.45 -2.35 C:30 23.82 -2.35 C:27 22.18 -9.26 C:28 24.62 -4.94 C:23 17.88 -11.88 C:26 20.92 -7.09 C:25 18.39 -7.09 O 18.52 -5.60 O 13.54 -5.74 O 7.48 -10.65 O 17.01 -13.14 O 26.99 -6.53 O 12.33 -20.45 O 14.75 -19.04 O 7.48 -14.85 O 14.75 -16.25 O 9.90 -7.85 O 9.90 -16.25 O 9.90 -10.65 C:12 20.92 -5.74 C:206 7.48 -12.05 C:24 16.39 -11.88 C:2 15.97 -8.55 C:15 23.39 -8.55 C:1 17.16 -7.85 C:6 19.68 -10.65 C:16 24.62 -7.85 C:7 20.92 -9.95 C:21 25.85 -4.25 C:19 23.39 -4.25 O 11.11 -5.74 O 11.11 -16.94 O 9.90 -12.05 O 14.75 -10.65 O 13.54 -8.55 O 12.33 -14.85 O 12.33 -12.05 C:11 19.68 -6.38 C:106 12.33 -6.44 C:13 22.18 -6.38 C:305 11.11 -18.34 C:22 25.85 -5.74 C:304 12.33 -19.04 C:303 13.54 -18.34 C:204 8.70 -14.15 C:302 13.54 -16.94 C:104 11.11 -8.55 C:203 9.90 -14.85 C:103 11.11 -9.95 C:205 8.70 -12.75 C:3 15.97 -9.95 C:301 12.33 -16.25 C:201 11.11 -12.75 C:101 13.54 -9.95 C:105 12.33 -7.85 C:202 11.11 -14.15 C:102 12.33 -10.65 C:20 24.62 -3.51 C:18 23.39 -5.74 C:14 22.18 -7.85 C:5 18.39 -9.95 C:17 24.62 -6.38 C:4 17.16 -10.65 C:9 19.68 -7.85 C:8 20.92 -8.55 C:10 18.39 -8.55 64 1 -1 66 2 -2 69 3 -2 4 36 1 46 5 -2 63 6 -2 63 7 -1 65 8 -2 67 9 -1 68 10 -2 70 11 -1 71 12 -1 13 43 2 14 44 2 15 26 1 16 27 1 47 17 -1 48 18 -1 49 19 -2 50 20 -1 51 21 -2 52 22 -2 53 23 -1 54 24 -1 25 43 1 25 45 2 55 26 -1 68 27 -1 28 30 1 28 56 1 29 32 1 29 65 1 30 71 1 31 33 1 31 66 1 32 67 1 33 70 1 34 47 1 34 63 1 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12.33 -10.65 C:31 24.62 -3.51 C:45 23.39 -5.74 C:45 22.18 -7.85 C:56 18.39 -9.95 C:37 24.62 -6.38 C:45 17.16 -10.65 C:62 19.68 -7.85 C:44 20.92 -8.55 C:37 18.39 -8.55 64 1 -1 66 2 -2 69 3 -2 4 36 1 46 5 -2 63 6 -2 63 7 -1 65 8 -2 67 9 -1 68 10 -2 70 11 -1 71 12 -1 13 43 2 14 44 2 15 26 1 16 27 1 47 17 -1 48 18 -1 49 19 -2 50 20 -1 51 21 -2 52 22 -2 53 23 -1 54 24 -1 25 43 1 25 45 2 55 26 -1 68 27 -1 28 30 1 28 56 1 29 32 1 29 65 1 30 71 1 31 33 1 31 66 1 32 67 1 33 70 1 34 47 1 34 63 1 35 63 1 35 64 1 36 44 1 37 46 1 37 57 1 38 55 1 38 58 1 56 39 -1 59 39 -1 40 59 1 40 60 1 57 41 -1 61 41 -2 58 42 -1 62 42 -2 43 69 1 60 44 -1 45 64 1 45 65 1 46 48 1 47 67 1 48 49 1 49 51 1 50 53 1 50 55 1 51 57 1 52 54 1 52 60 1 53 61 1 54 62 1 56 68 1 58 61 1 59 62 1 64 67 1 65 70 1 66 68 1 66 71 1 69 70 1 69 71 1', 'C49H78O19', 970.537, 'P', 'cnc04_303_157', 4734, '', '', '1', 47, NULL, NULL),
(18903, '', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][C@@H:22](O[C@@H:401]1O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]1O)[C@:17]2([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]8([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]9([H])[C@@:4]([CH3:23])([CH2:24]O)[C@@H:3](O[C@@H:101]5O[C@H:105]([C:106](=O)O[CH3:106001])[C@@H:104](O)[C@H:103](O)[C@H:102]5O[C@@H:201]6O[CH2:205][C@@H:204](O)[C@H:203](O)[C@H:202]6O[C@@H:301]7O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]7O)[CH2:2][CH2:1][C@:10]89[CH3:25]', '[H][C@@]23C[C@](C)(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(C)CC[C@]4(C)C3=CC[C@@]8([H])[C@@]4(C)CC[C@@]9([H])[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]89C', '[H][C@@:46]23[CH2:46][C@:31]([CH3:21])([CH3:32])[CH2:37][C@@H:83](O[C@@H:103]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:37]2([CH3:29])[CH2:29][CH2:27][C@:42]4([CH3:25])[C:144]3=[CH:123][CH2:24][C@@:48]8([H])[C@@:40]4([CH3:17])[CH2:33][CH2:19][C@@:56]9([H])[C@@:44]([CH3:23])([CH2:63]O)[C@@H:91](O[C@@H:105]5O[C@H:78]([C:170](=O)O[CH3:52])[C@@H:74](O)[C@H:77](O)[C@H:79]5O[C@@H:103]6O[CH2:67][C@@H:71](O)[C@H:78](O)[C@H:79]6O[C@@H:102]7O[C@@H:69]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:72]7O)[CH2:26][CH2:39][C@:37]89[CH3:16]', '79 87 H 20.94 -7.06 H 17.25 -8.92 H 15.97 -11.13 C:106001 8.69 -4.44 C:306 7.48 -19.13 C:30 21.37 -2.46 C:29 22.99 -2.46 C:27 19.74 -9.36 C:23 15.46 -11.97 C:28 22.16 -5.04 C:26 18.48 -7.19 C:25 15.97 -7.19 O 11.12 -5.84 O 29.46 -7.89 O 14.59 -13.23 O 5.07 -14.94 O 9.91 -20.54 O 12.33 -19.13 O 27.02 -2.30 O 29.46 -3.68 O 7.48 -16.34 O 12.33 -16.34 O 24.61 -3.68 O 7.48 -7.95 O 7.48 -10.75 C:12 18.48 -5.84 C:406 29.46 -6.48 C:24 13.97 -11.97 C:2 13.55 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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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(18921, 'Tubiferal B', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]1([H])[C:9](=[CH:11][CH2:12][C@:13]2([CH3:18])[C@@H:17]([CH:20]([CH2:22][CH2:23][CH:24]=[C:25]([CH3:27])[CH3:26])[C:21](=O)O)[C@@H:16](O)[CH2:15][C@@:14]12[CH:30]=O)[CH:19]=[C:10]3[CH2:1][C@@H:2](O)[C@H:3](O)[C@:4]4([CH3:28])[CH3:29]', '[H][C@@]34CC[C@]1([H])C(=CC[C@]2(C)[C@@H](C(CCC=C(C)C)C(=O)O)[C@@H](O)C[C@@]12C=O)C=C3C[C@@H](O)[C@H](O)[C@]4(C)C', '[H][C@@:51]34[CH2:27][CH2:31][C@:48]1([H])[C:139](=[CH:132][CH2:38][C@:46]2([CH3:19])[C@@H:55]([CH:9999]([CH2:33][CH2:27][CH:126]=[C:132]([CH3:18])[CH3:26])[C:9999](=O)O)[C@@H:72](O)[CH2:39][C@@:64]12[CH:210]=O)[CH:131]=[C:135]3[CH2:49][C@@H:72](O)[C@H:83](O)[C@:42]4([CH3:25])[CH3:15]', '38 41 H 13.30 -15.41 H 16.77 -12.66 C:27 24.82 -8.72 C:26 23.59 -6.62 C:28 12.86 -16.23 C:29 11.11 -16.23 C:18 19.38 -11.30 O 17.47 -16.15 O 23.59 -12.24 O 22.35 -14.30 O 9.63 -12.10 O 21.18 -14.95 O 9.63 -15.03 C:30 16.98 -14.84 C:24 22.40 -8.72 C:11 16.56 -11.10 C:19 14.39 -11.96 C:23 22.40 -10.11 C:22 21.18 -10.79 C:12 17.94 -11.21 C:6 14.39 -15.14 C:7 15.76 -14.84 C:1 12.05 -12.13 C:15 18.62 -14.84 C:25 23.59 -8.02 C:21 22.35 -12.90 C:9 15.76 -12.28 C:10 13.30 -12.83 C:2 10.83 -12.83 C:16 19.98 -14.30 C:3 10.83 -14.30 C:20 21.18 -12.18 C:17 19.98 -12.83 C:4 12.05 -15.03 C:5 13.30 -14.30 C:8 16.38 -13.60 C:13 18.56 -12.49 C:14 17.77 -13.67 35 1 -2 36 2 -1 3 25 1 4 25 1 34 5 -2 34 6 -1 37 7 -1 8 14 2 9 26 2 10 26 1 29 11 -2 30 12 -1 31 13 -1 38 14 -2 15 18 1 15 25 2 16 20 1 16 27 2 17 27 1 17 28 2 18 19 1 19 32 1 20 37 1 21 22 1 21 35 1 22 36 1 23 28 1 23 29 1 24 30 1 24 38 1 26 32 1 27 36 1 28 35 1 29 31 1 30 33 1 31 34 1 33 32 -1 33 37 1 34 35 1 36 38 1 37 38 1', '38 41 H 13.30 -15.41 H 16.77 -12.66 C 24.82 -8.72 C 23.59 -6.62 C 12.86 -16.23 C 11.11 -16.23 C 19.38 -11.30 O 17.47 -16.15 O 23.59 -12.24 O 22.35 -14.30 O 9.63 -12.10 O 21.18 -14.95 O 9.63 -15.03 C 16.98 -14.84 C 22.40 -8.72 C 16.56 -11.10 C 14.39 -11.96 C 22.40 -10.11 C 21.18 -10.79 C 17.94 -11.21 C 14.39 -15.14 C 15.76 -14.84 C 12.05 -12.13 C 18.62 -14.84 C 23.59 -8.02 C 22.35 -12.90 C 15.76 -12.28 C 13.30 -12.83 C 10.83 -12.83 C 19.98 -14.30 C 10.83 -14.30 C 21.18 -12.18 C 19.98 -12.83 C 12.05 -15.03 C 13.30 -14.30 C 16.38 -13.60 C 18.56 -12.49 C 17.77 -13.67 35 1 -2 36 2 -1 3 25 1 4 25 1 34 5 -2 34 6 -1 37 7 -1 8 14 2 9 26 2 10 26 1 29 11 -2 30 12 -1 31 13 -1 38 14 -2 15 18 1 15 25 2 16 20 1 16 27 2 17 27 1 17 28 2 18 19 1 19 32 1 20 37 1 21 22 1 21 35 1 22 36 1 23 28 1 23 29 1 24 30 1 24 38 1 26 32 1 27 36 1 28 35 1 29 31 1 30 33 1 31 34 1 33 32 -1 33 37 1 34 35 1 36 38 1 37 38 1', '38 41 H 13.30 -15.41 H 16.77 -12.66 C:18 24.82 -8.72 C:26 23.59 -6.62 C:25 12.86 -16.23 C:15 11.11 -16.23 C:19 19.38 -11.30 O 17.47 -16.15 O 23.59 -12.24 O 22.35 -14.30 O 9.63 -12.10 O 21.18 -14.95 O 9.63 -15.03 C:210 16.98 -14.84 C:126 22.40 -8.72 C:132 16.56 -11.10 C:131 14.39 -11.96 C:27 22.40 -10.11 C:33 21.18 -10.79 C:38 17.94 -11.21 C:27 14.39 -15.14 C:31 15.76 -14.84 C:49 12.05 -12.13 C:39 18.62 -14.84 C:132 23.59 -8.02 C 22.35 -12.90 C:139 15.76 -12.28 C:135 13.30 -12.83 C:72 10.83 -12.83 C:72 19.98 -14.30 C:83 10.83 -14.30 C 21.18 -12.18 C:55 19.98 -12.83 C:42 12.05 -15.03 C:51 13.30 -14.30 C:48 16.38 -13.60 C:46 18.56 -12.49 C:64 17.77 -13.67 35 1 -2 36 2 -1 3 25 1 4 25 1 34 5 -2 34 6 -1 37 7 -1 8 14 2 9 26 2 10 26 1 29 11 -2 30 12 -1 31 13 -1 38 14 -2 15 18 1 15 25 2 16 20 1 16 27 2 17 27 1 17 28 2 18 19 1 19 32 1 20 37 1 21 22 1 21 35 1 22 36 1 23 28 1 23 29 1 24 30 1 24 38 1 26 32 1 27 36 1 28 35 1 29 31 1 30 33 1 31 34 1 33 32 -1 33 37 1 34 35 1 36 38 1 37 38 1', 'C30H44O6', 500.333, 'M', 'tt04_9835_2', 4739, '', '', '1', 47, 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
(18922, 'Thailandiol', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:17]4([C@H:20]([CH3:21])[CH2:22][C:23](=O)[CH:24]=[C:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]5([CH3:30])[C@:8]2([H])[CH2:7][CH2:6][C@@:5]1([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O)[CH2:2][C@H:1](O)[C@@:10]13[CH2:19][C@@:9]23[CH2:11][CH2:12][C@:13]45[CH3:18]', '[H][C@]4([C@H](C)CC(=O)C=C(C)C)CC[C@@]5(C)[C@]2([H])CC[C@@]1([H])[C@](C)(C)[C@@H](O)C[C@H](O)[C@@]13C[C@@]23CC[C@]45C', '[H][C@:53]4([C@H:33]([CH3:19])[CH2:52][C:202](=O)[CH:124]=[C:155]([CH3:21])[CH3:28])[CH2:28][CH2:36][C@@:49]5([CH3:19])[C@:48]2([H])[CH2:26][CH2:21][C@@:39]1([H])[C@:40]([CH3:13])([CH3:25])[C@@H:74](O)[CH2:37][C@H:74](O)[C@@:30]13[CH2:30][C@@:21]23[CH2:26][CH2:33][C@:45]45[CH3:18]', '36 40 H 18.18 -10.55 H 13.29 -14.78 H 15.75 -11.11 C:27 23.08 -11.20 C:26 24.94 -9.53 C:21 17.85 -7.24 C:29 11.11 -15.61 C:28 12.87 -15.57 C:18 17.03 -8.67 C:30 17.03 -12.91 O 20.73 -10.40 O 9.60 -14.37 O 12.05 -10.12 C:24 22.56 -8.77 C:16 19.20 -10.81 C:6 14.54 -14.37 C:7 15.75 -13.66 C:15 18.33 -11.94 C:12 15.75 -9.37 C:11 14.54 -10.12 C:22 20.21 -7.99 C:2 10.81 -12.21 C:19 13.29 -10.81 C:25 23.51 -9.82 C:23 21.16 -9.07 C:20 18.79 -8.31 C:3 10.81 -13.66 C:1 12.05 -11.52 C:4 12.05 -14.37 C:17 18.33 -9.65 C:5 13.29 -13.66 C:8 15.75 -12.21 C:13 17.00 -10.12 C:14 17.00 -11.52 C:9 14.54 -11.52 C:10 13.29 -12.21 30 1 -2 31 2 -2 32 3 -1 4 24 1 5 24 1 26 6 -2 29 7 -1 29 8 -2 33 9 -1 34 10 -2 11 25 2 27 12 -1 28 13 -2 14 24 2 14 25 1 15 18 1 15 30 1 16 17 1 16 31 1 17 32 1 18 34 1 19 20 1 19 33 1 20 35 1 21 25 1 21 26 1 22 27 1 22 28 1 35 23 -1 36 23 -1 26 30 1 27 29 1 28 36 1 29 31 1 30 33 1 31 36 1 32 34 1 32 35 1 33 34 1 35 36 1', '36 40 H 18.18 -10.55 H 13.29 -14.78 H 15.75 -11.11 C 23.08 -11.20 C 24.94 -9.53 C 17.85 -7.24 C 11.11 -15.61 C 12.87 -15.57 C 17.03 -8.67 C 17.03 -12.91 O 20.73 -10.40 O 9.60 -14.37 O 12.05 -10.12 C 22.56 -8.77 C 19.20 -10.81 C 14.54 -14.37 C 15.75 -13.66 C 18.33 -11.94 C 15.75 -9.37 C 14.54 -10.12 C 20.21 -7.99 C 10.81 -12.21 C 13.29 -10.81 C 23.51 -9.82 C 21.16 -9.07 C 18.79 -8.31 C 10.81 -13.66 C 12.05 -11.52 C 12.05 -14.37 C 18.33 -9.65 C 13.29 -13.66 C 15.75 -12.21 C 17.00 -10.12 C 17.00 -11.52 C 14.54 -11.52 C 13.29 -12.21 30 1 -2 31 2 -2 32 3 -1 4 24 1 5 24 1 26 6 -2 29 7 -1 29 8 -2 33 9 -1 34 10 -2 11 25 2 27 12 -1 28 13 -2 14 24 2 14 25 1 15 18 1 15 30 1 16 17 1 16 31 1 17 32 1 18 34 1 19 20 1 19 33 1 20 35 1 21 25 1 21 26 1 22 27 1 22 28 1 35 23 -1 36 23 -1 26 30 1 27 29 1 28 36 1 29 31 1 30 33 1 31 36 1 32 34 1 32 35 1 33 34 1 35 36 1', '36 40 H 18.18 -10.55 H 13.29 -14.78 H 15.75 -11.11 C:21 23.08 -11.20 C:28 24.94 -9.53 C:19 17.85 -7.24 C:13 11.11 -15.61 C:25 12.87 -15.57 C:18 17.03 -8.67 C:19 17.03 -12.91 O 20.73 -10.40 O 9.60 -14.37 O 12.05 -10.12 C:124 22.56 -8.77 C:28 19.20 -10.81 C:21 14.54 -14.37 C:26 15.75 -13.66 C:36 18.33 -11.94 C:33 15.75 -9.37 C:26 14.54 -10.12 C:52 20.21 -7.99 C:37 10.81 -12.21 C:30 13.29 -10.81 C:155 23.51 -9.82 C:202 21.16 -9.07 C:33 18.79 -8.31 C:74 10.81 -13.66 C:74 12.05 -11.52 C:40 12.05 -14.37 C:53 18.33 -9.65 C:39 13.29 -13.66 C:48 15.75 -12.21 C:45 17.00 -10.12 C:49 17.00 -11.52 C:21 14.54 -11.52 C:30 13.29 -12.21 30 1 -2 31 2 -2 32 3 -1 4 24 1 5 24 1 26 6 -2 29 7 -1 29 8 -2 33 9 -1 34 10 -2 11 25 2 27 12 -1 28 13 -2 14 24 2 14 25 1 15 18 1 15 30 1 16 17 1 16 31 1 17 32 1 18 34 1 19 20 1 19 33 1 20 35 1 21 25 1 21 26 1 22 27 1 22 28 1 35 23 -1 36 23 -1 26 30 1 27 29 1 28 36 1 29 31 1 30 33 1 31 36 1 32 34 1 32 35 1 33 34 1 35 36 1', 'C30H48O3', 456.343, 'C', 'pm04_366_1', 4740, '', '', '1', 47, NULL, NULL),
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C:17 23.26 -10.43 C:13 21.91 -10.86 C:9 19.39 -12.28 C:20 23.70 -9.06 C:10 18.08 -13.01 C:14 21.91 -12.28 C:8 20.65 -13.01 71 1 -2 72 2 -2 73 3 -1 74 4 -2 5 41 1 50 6 -1 7 69 1 8 69 1 70 9 -2 70 10 -1 76 11 -1 77 12 -2 78 13 -1 14 28 1 51 15 -1 52 16 -2 53 17 -2 54 18 -2 55 19 -1 56 20 -1 57 21 -1 58 22 -2 59 23 -1 60 24 -2 75 25 -1 26 27 2 26 29 1 27 69 1 61 28 -1 29 75 1 30 31 1 30 62 1 31 76 1 32 37 1 32 71 1 33 36 1 33 72 1 34 35 1 34 73 1 35 74 1 36 77 1 37 78 1 38 42 1 38 51 1 39 43 1 39 52 1 40 44 1 75 40 -2 41 69 1 42 63 1 43 64 1 63 44 -2 45 50 1 45 65 1 46 61 1 46 66 1 62 47 -1 66 47 -1 64 48 -1 67 48 -1 65 49 -2 68 49 -2 50 53 1 51 54 1 52 55 1 53 56 1 54 57 1 55 58 1 56 59 1 57 63 1 58 64 1 59 65 1 60 61 1 60 67 1 62 70 1 66 68 1 67 68 1 70 71 1 71 76 1 72 73 1 72 75 1 73 77 1 74 76 1 74 78 1 77 78 1', '78 85 H 18.08 -15.59 H 22.93 -11.37 H 21.91 -9.77 H 19.39 -13.31 C 28.89 -12.98 C 16.86 -16.53 C 29.81 -10.30 C 27.96 -11.94 C 17.58 -16.47 C 16.07 -16.42 C 18.08 -11.57 C 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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
(18932, 'Gypenoside LXIX', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]58[CH2:6][CH2:7][C@:8]4([CH3:18])[C@:9]([H])([CH2:11][CH2:12][C@:13]3([H])[C@@:17]([H])([C@:20]([CH3:21])([CH2:22][CH:23]=[CH:24][C:25]([CH3:27])([CH3:26])O)O[C@@H:301]2O[C@H:305]([CH2:306]O[C@@H:401]1O[CH2:405][C@@H:404](O)[C@H:403](O)[C@H:402]1O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[CH2:16][CH2:15][C@:14]34[CH3:30])[C@@:10]5([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]6O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]7O)[C@@:4]8([CH3:29])[CH3:28]', '[H][C@@]58CC[C@]4(C)[C@]([H])(CC[C@]3([H])[C@@]([H])([C@](C)(CC=CC(C)(C)O)O[C@@H]2O[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]34C)[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@]8(C)C', 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9.46 -11.87 C:22 22.62 -9.67 C:2 13.15 -13.92 C:12 18.16 -11.05 C:11 16.89 -11.77 C:6 16.89 -16.11 C:16 21.62 -12.48 C:1 14.36 -13.19 C:7 18.16 -15.40 C:15 20.77 -13.60 C:405 28.02 -4.86 C:306 23.90 -5.67 O 26.64 -5.13 O 24.35 -4.35 O 7.10 -17.47 O 22.07 -7.28 O 10.71 -13.96 O 11.94 -16.07 O 9.51 -17.47 O 20.26 -8.89 C:404 28.47 -3.54 C:403 27.55 -2.48 C:203 7.10 -20.28 C:303 20.21 -5.19 C:204 5.85 -19.58 C:304 21.58 -4.90 C:104 8.30 -13.96 C:402 26.17 -2.75 C:202 8.30 -19.58 C:302 19.77 -6.51 C:103 8.30 -15.38 C:205 5.85 -18.17 C:105 9.51 -13.27 C:305 22.51 -5.95 C:3 13.15 -15.40 C:401 25.72 -4.08 C:201 8.30 -18.17 C:301 20.70 -7.56 C:101 10.71 -15.38 C:102 9.51 -16.07 C:25 25.92 -11.52 C:4 14.36 -16.11 C:5 15.58 -15.40 C:17 20.77 -11.34 C:13 19.42 -11.77 C:9 16.89 -13.19 C:20 21.21 -9.96 C:10 15.58 -13.92 C:14 19.42 -13.19 C:8 18.16 -13.92 72 1 -2 73 2 -2 74 3 -1 75 4 -2 5 70 1 6 70 1 71 7 -1 71 8 -2 76 9 -2 77 10 -1 78 11 -2 79 12 -1 13 29 1 14 30 1 50 15 -2 51 16 -1 52 17 -1 53 18 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