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
(15539, '', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]69[CH2:6][CH2:7][C@:8]3([CH3:30])[C@:9]([H])([CH2:11][C@H:12]4O[CH:23]([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@:20]([CH3:21])(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)[CH:17]5[CH2:16][CH2:15][C@:14]3([CH3:18])[C@:13]45[H])[C@@:10]6([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@@H:101]7O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]7O[C@@H:201]8O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]8O)[C@:4]9([CH3:28])[CH3:29]', '[H][C@@]69CC[C@]3(C)[C@]([H])(C[C@H]4OC(C=C(C)C)C[C@](C)(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)C5CC[C@]3(C)[C@]45[H])[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@]9(C)C', 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24.74 -2.52 C:306 25.41 -6.65 C:1 15.51 -13.94 C:15 21.99 -14.37 C:6 18.20 -16.85 C:7 19.40 -16.14 C:22 21.57 -9.50 C:11 18.20 -12.53 O 24.96 -3.90 O 26.50 -5.78 O 19.21 -10.42 O 8.26 -18.45 O 24.53 -8.91 O 11.89 -14.89 O 13.09 -16.90 O 10.67 -18.46 O 23.65 -11.17 C:25 20.52 -6.99 C:23 20.16 -9.39 C:404 25.81 -1.63 C:403 27.14 -2.12 C:203 8.26 -21.25 C:303 27.14 -9.93 C:204 7.06 -20.55 C:304 26.93 -8.54 C:104 9.47 -15.05 C:402 27.35 -3.50 C:202 9.47 -20.55 C:302 26.05 -10.80 C:103 9.47 -16.44 C:205 7.06 -19.14 C:105 10.67 -14.38 C:305 25.62 -8.04 C:401 26.27 -4.39 C:201 9.47 -19.14 C:301 24.74 -10.30 C:101 11.89 -16.29 C:3 14.26 -16.14 C:12 19.39 -11.79 C:102 10.67 -17.05 C:17 21.99 -12.00 C:4 15.51 -16.90 C:20 22.35 -10.66 C:5 16.79 -16.14 C:9 18.20 -13.94 C:13 20.65 -12.53 C:10 16.79 -14.67 C:8 19.39 -14.67 C:14 20.65 -13.94 73 1 -2 74 2 -2 75 3 -1 4 47 1 5 47 1 71 6 -2 71 7 -1 72 8 -1 76 9 -1 77 10 -1 78 11 -2 12 26 1 13 27 1 49 14 -1 50 15 -2 51 16 -1 52 17 -2 53 18 -2 54 19 -1 55 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33 78 1 34 35 1 34 73 1 35 77 1 36 48 1 36 72 1 37 68 1 37 74 1 38 63 1 63 39 -2 40 48 1 68 40 -1 41 60 1 41 64 1 42 62 1 42 65 1 43 61 1 43 66 1 66 44 -1 67 44 -1 64 45 -1 69 45 -2 65 46 -2 72 46 -2 49 50 1 50 56 1 51 53 1 51 57 1 52 54 1 52 58 1 53 60 1 54 62 1 55 59 1 55 61 1 56 63 1 57 64 1 58 65 1 59 69 1 66 69 1 67 71 1 68 75 1 70 72 1 70 75 1 71 73 1 73 76 1 74 76 1 74 77 1 75 78 1 77 78 1', '78 86 H 16.79 -17.23 H 18.20 -14.95 H 20.65 -11.42 C:26 20.01 -5.69 C:19 21.90 -7.20 C:28 16.27 -18.06 C:17 14.72 -18.06 C:25 23.44 -9.79 C:17 16.79 -13.24 C:16 19.39 -13.24 C:17 20.65 -15.41 O 5.84 -17.04 O 11.89 -12.25 O 25.55 -0.25 O 28.24 -1.25 O 8.26 -22.61 O 28.44 -10.45 O 5.84 -21.25 O 28.02 -7.66 O 8.26 -14.35 O 28.66 -4.00 O 10.67 -21.25 O 26.27 -12.18 O 8.26 -17.16 C:129 19.65 -8.09 C:63 5.84 -18.45 C:63 10.67 -12.98 C:27 14.26 -14.67 C:26 22.81 -13.24 C:67 24.74 -2.52 C:71 25.41 -6.65 C:39 15.51 -13.94 C:33 21.99 -14.37 C:18 18.20 -16.85 C:35 19.40 -16.14 C:52 21.57 -9.50 C:30 18.20 -12.53 O 24.96 -3.90 O 26.50 -5.78 O 19.21 -10.42 O 8.26 -18.45 O 24.53 -8.91 O 11.89 -14.89 O 13.09 -16.90 O 10.67 -18.46 O 23.65 -11.17 C:131 20.52 -6.99 C:73 20.16 -9.39 C:71 25.81 -1.63 C:78 27.14 -2.12 C:78 8.26 -21.25 C:79 27.14 -9.93 C:72 7.06 -20.55 C:72 26.93 -8.54 C:72 9.47 -15.05 C:75 27.35 -3.50 C:77 9.47 -20.55 C:75 26.05 -10.80 C:78 9.47 -16.44 C:78 7.06 -19.14 C:78 10.67 -14.38 C:77 25.62 -8.04 C:106 26.27 -4.39 C:106 9.47 -19.14 C:99 24.74 -10.30 C:105 11.89 -16.29 C:89 14.26 -16.14 C:80 19.39 -11.79 C:84 10.67 -17.05 C:47 21.99 -12.00 C:40 15.51 -16.90 C:82 22.35 -10.66 C:56 16.79 -16.14 C:51 18.20 -13.94 C:50 20.65 -12.53 C:37 16.79 -14.67 C:40 19.39 -14.67 C:51 20.65 -13.94 73 1 -2 74 2 -2 75 3 -1 4 47 1 5 47 1 71 6 -2 71 7 -1 72 8 -1 76 9 -1 77 10 -1 78 11 -2 12 26 1 13 27 1 49 14 -1 50 15 -2 51 16 -1 52 17 -2 53 18 -2 54 19 -1 55 20 -2 56 21 -1 57 22 -2 58 23 -1 59 24 -1 25 47 2 25 48 1 60 26 -1 61 27 -1 28 32 1 28 67 1 29 33 1 29 70 1 30 38 1 30 49 1 31 39 1 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(15547, 'Gentirigenic acid', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:28])([CH2:29]O)[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:30])[C@:14]3([CH3:18])[CH2:15][CH2:16][C@:17]4([H])[C@:20]5([C:21](=O)O)[CH2:22][C@H:23](O)[C@H:24](O)[C@@:25]([CH3:27])([CH3:26])O5', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@]4([H])[C@]5(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C)O5', '[H][C@:45]34[CH2:22][CH2:30][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:39][CH2:28][C@H:80](O)[C@:43]([CH3:22])([CH2:65]O)[C@:57]1([H])[CH2:19][CH2:36][C@@:41]2([CH3:16])[C@:50]3([CH3:16])[CH2:32][CH2:26][C@:46]4([H])[C@:81]5([C:179](=O)O)[CH2:33][C@H:78](O)[C@H:80](O)[C@@:72]([CH3:27])([CH3:28])O5', '41 45 H 18.49 -9.86 H 14.68 -15.66 H 19.50 -11.46 H 15.97 -13.40 C:27 23.18 -6.46 C:26 23.50 -8.13 C:28 14.17 -16.54 C:19 14.68 -11.66 C:18 18.51 -13.84 C:30 17.23 -11.66 O 21.06 -11.44 O 13.23 -17.76 O 22.63 -9.58 O 18.82 -5.74 O 11.02 -15.32 O 21.55 -5.15 C:29 12.65 -16.49 C:2 12.21 -13.11 C:1 13.45 -12.37 C:12 17.23 -10.23 C:6 15.97 -15.27 C:11 15.97 -10.96 C:16 20.67 -11.66 C:7 17.23 -14.58 C:15 19.83 -12.79 C:22 19.34 -8.12 O 21.63 -8.86 C:21 21.32 -10.06 C:23 19.76 -6.78 C:3 12.21 -14.58 C:24 21.12 -6.48 C:25 22.05 -7.52 C:13 18.49 -10.96 C:5 14.68 -14.58 C:17 19.83 -10.53 C:9 15.97 -12.37 C:4 13.45 -15.27 C:10 14.68 -13.11 C:14 18.49 -12.37 C:8 17.23 -13.11 C:20 20.27 -9.16 33 1 -1 34 2 -2 35 3 -2 36 4 -2 32 5 -2 32 6 -1 37 7 -2 38 8 -1 39 9 -2 40 10 -1 11 28 2 12 17 1 13 28 1 29 14 -2 30 15 -1 31 16 -2 37 17 -1 18 19 1 18 30 1 19 38 1 20 22 1 20 33 1 21 24 1 21 34 1 22 36 1 23 25 1 23 35 1 24 40 1 25 39 1 26 29 1 26 41 1 27 32 1 27 41 1 41 28 -1 29 31 1 30 37 1 31 32 1 33 35 1 33 39 1 34 37 1 34 38 1 35 41 1 36 38 1 36 40 1 39 40 1', '41 45 H 18.49 -9.86 H 14.68 -15.66 H 19.50 -11.46 H 15.97 -13.40 C 23.18 -6.46 C 23.50 -8.13 C 14.17 -16.54 C 14.68 -11.66 C 18.51 -13.84 C 17.23 -11.66 O 21.06 -11.44 O 13.23 -17.76 O 22.63 -9.58 O 18.82 -5.74 O 11.02 -15.32 O 21.55 -5.15 C 12.65 -16.49 C 12.21 -13.11 C 13.45 -12.37 C 17.23 -10.23 C 15.97 -15.27 C 15.97 -10.96 C 20.67 -11.66 C 17.23 -14.58 C 19.83 -12.79 C 19.34 -8.12 O 21.63 -8.86 C 21.32 -10.06 C 19.76 -6.78 C 12.21 -14.58 C 21.12 -6.48 C 22.05 -7.52 C 18.49 -10.96 C 14.68 -14.58 C 19.83 -10.53 C 15.97 -12.37 C 13.45 -15.27 C 14.68 -13.11 C 18.49 -12.37 C 17.23 -13.11 C 20.27 -9.16 33 1 -1 34 2 -2 35 3 -2 36 4 -2 32 5 -2 32 6 -1 37 7 -2 38 8 -1 39 9 -2 40 10 -1 11 28 2 12 17 1 13 28 1 29 14 -2 30 15 -1 31 16 -2 37 17 -1 18 19 1 18 30 1 19 38 1 20 22 1 20 33 1 21 24 1 21 34 1 22 36 1 23 25 1 23 35 1 24 40 1 25 39 1 26 29 1 26 41 1 27 32 1 27 41 1 41 28 -1 29 31 1 30 37 1 31 32 1 33 35 1 33 39 1 34 37 1 34 38 1 35 41 1 36 38 1 36 40 1 39 40 1', '41 45 H 18.49 -9.86 H 14.68 -15.66 H 19.50 -11.46 H 15.97 -13.40 C:27 23.18 -6.46 C:28 23.50 -8.13 C:22 14.17 -16.54 C:17 14.68 -11.66 C:16 18.51 -13.84 C:16 17.23 -11.66 O 21.06 -11.44 O 13.23 -17.76 O 22.63 -9.58 O 18.82 -5.74 O 11.02 -15.32 O 21.55 -5.15 C:65 12.65 -16.49 C:28 12.21 -13.11 C:39 13.45 -12.37 C:22 17.23 -10.23 C:19 15.97 -15.27 C:30 15.97 -10.96 C:26 20.67 -11.66 C:36 17.23 -14.58 C:32 19.83 -12.79 C:33 19.34 -8.12 O 21.63 -8.86 C:179 21.32 -10.06 C:78 19.76 -6.78 C:80 12.21 -14.58 C:80 21.12 -6.48 C:72 22.05 -7.52 C:45 18.49 -10.96 C:57 14.68 -14.58 C:46 19.83 -10.53 C:51 15.97 -12.37 C:43 13.45 -15.27 C:37 14.68 -13.11 C:50 18.49 -12.37 C:41 17.23 -13.11 C:81 20.27 -9.16 33 1 -1 34 2 -2 35 3 -2 36 4 -2 32 5 -2 32 6 -1 37 7 -2 38 8 -1 39 9 -2 40 10 -1 11 28 2 12 17 1 13 28 1 29 14 -2 30 15 -1 31 16 -2 37 17 -1 18 19 1 18 30 1 19 38 1 20 22 1 20 33 1 21 24 1 21 34 1 22 36 1 23 25 1 23 35 1 24 40 1 25 39 1 26 29 1 26 41 1 27 32 1 27 41 1 41 28 -1 29 31 1 30 37 1 31 32 1 33 35 1 33 39 1 34 37 1 34 38 1 35 41 1 36 38 1 36 40 1 39 40 1', 'C30H50O7', 522.349, 'P', 'np07_880_1', 3915, '', '', '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
(15548, 'Gentirigeoside A', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:13]45[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][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@:4]([CH3:28])([CH2:29]O)[C@:5]2([H])[CH2:6][CH2:7][C@@:8]3([CH3:30])[C@:14]4([CH3:18])[CH2:15][CH2:16][C@:17]5([H])[C@:20]6([C:21](=O)O)[CH2:22][C@H:23](O)[C@H:24](O)[C@@:25]([CH3:27])([CH3:26])O6', '[H][C@]45CC[C@]3([H])[C@@]2(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(CO)[C@]2([H])CC[C@@]3(C)[C@]4(C)CC[C@]5([H])[C@]6(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C)O6', '[H][C@:45]45[CH2:22][CH2:28][C@:51]3([H])[C@@:37]2([CH3:16])[CH2:40][CH2:27][C@H:89](O[C@@H:106]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[C@:45]([CH3:22])([CH2:63]O)[C@:56]2([H])[CH2:19][CH2:36][C@@:39]3([CH3:18])[C@:50]4([CH3:16])[CH2:32][CH2:26][C@:46]5([H])[C@:81]6([C:179](=O)O)[CH2:33][C@H:77](O)[C@H:80](O)[C@@:72]([CH3:27])([CH3:28])O6', '52 57 H 20.90 -9.86 H 17.08 -15.65 H 21.90 -11.45 H 18.37 -13.39 C:27 25.59 -6.45 C:26 25.91 -8.13 C:28 16.57 -16.53 C:19 17.08 -11.65 C:18 20.92 -13.83 C:30 19.63 -11.65 O 23.47 -11.43 O 12.19 -10.54 O 15.63 -17.75 O 25.04 -9.58 O 21.22 -5.73 O 8.57 -15.45 O 8.57 -12.62 O 11.02 -16.79 O 23.96 -5.14 C:106 10.91 -11.20 C:29 15.05 -16.48 C:2 14.61 -13.10 C:1 15.85 -12.36 C:12 19.63 -10.23 C:11 18.37 -10.95 C:6 18.37 -15.26 C:16 23.08 -11.65 C:7 19.63 -14.57 C:15 22.23 -12.78 C:22 21.74 -8.12 O 12.19 -13.26 O 13.42 -15.31 O 24.04 -8.86 C:21 23.73 -10.06 C:23 22.16 -6.78 C:103 9.77 -14.73 C:104 9.77 -13.33 C:102 11.02 -15.39 C:105 10.91 -12.60 C:24 23.53 -6.47 C:101 12.19 -14.65 C:3 14.61 -14.57 C:25 24.46 -7.52 C:13 20.90 -10.95 C:5 17.08 -14.57 C:17 22.23 -10.53 C:9 18.37 -12.36 C:4 15.85 -15.26 C:10 17.08 -13.10 C:14 20.90 -12.36 C:8 19.63 -13.10 C:20 22.68 -9.16 44 1 -1 45 2 -2 46 3 -2 47 4 -2 43 5 -2 43 6 -1 48 7 -2 49 8 -1 50 9 -2 51 10 -1 11 34 2 12 20 1 13 21 1 14 34 1 35 15 -2 36 16 -1 37 17 -2 38 18 -2 40 19 -2 39 20 -1 48 21 -1 22 23 1 22 42 1 23 49 1 24 25 1 24 44 1 25 47 1 26 28 1 26 45 1 27 29 1 27 46 1 28 51 1 29 50 1 30 35 1 30 52 1 31 39 1 31 41 1 41 32 -1 42 32 -1 33 43 1 33 52 1 52 34 -1 35 40 1 36 37 1 36 38 1 37 39 1 38 41 1 40 43 1 42 48 1 44 46 1 44 50 1 45 48 1 45 49 1 46 52 1 47 49 1 47 51 1 50 51 1', '52 57 H 20.90 -9.86 H 17.08 -15.65 H 21.90 -11.45 H 18.37 -13.39 C 25.59 -6.45 C 25.91 -8.13 C 16.57 -16.53 C 17.08 -11.65 C 20.92 -13.83 C 19.63 -11.65 O 23.47 -11.43 O 12.19 -10.54 O 15.63 -17.75 O 25.04 -9.58 O 21.22 -5.73 O 8.57 -15.45 O 8.57 -12.62 O 11.02 -16.79 O 23.96 -5.14 C 10.91 -11.20 C 15.05 -16.48 C 14.61 -13.10 C 15.85 -12.36 C 19.63 -10.23 C 18.37 -10.95 C 18.37 -15.26 C 23.08 -11.65 C 19.63 -14.57 C 22.23 -12.78 C 21.74 -8.12 O 12.19 -13.26 O 13.42 -15.31 O 24.04 -8.86 C 23.73 -10.06 C 22.16 -6.78 C 9.77 -14.73 C 9.77 -13.33 C 11.02 -15.39 C 10.91 -12.60 C 23.53 -6.47 C 12.19 -14.65 C 14.61 -14.57 C 24.46 -7.52 C 20.90 -10.95 C 17.08 -14.57 C 22.23 -10.53 C 18.37 -12.36 C 15.85 -15.26 C 17.08 -13.10 C 20.90 -12.36 C 19.63 -13.10 C 22.68 -9.16 44 1 -1 45 2 -2 46 3 -2 47 4 -2 43 5 -2 43 6 -1 48 7 -2 49 8 -1 50 9 -2 51 10 -1 11 34 2 12 20 1 13 21 1 14 34 1 35 15 -2 36 16 -1 37 17 -2 38 18 -2 40 19 -2 39 20 -1 48 21 -1 22 23 1 22 42 1 23 49 1 24 25 1 24 44 1 25 47 1 26 28 1 26 45 1 27 29 1 27 46 1 28 51 1 29 50 1 30 35 1 30 52 1 31 39 1 31 41 1 41 32 -1 42 32 -1 33 43 1 33 52 1 52 34 -1 35 40 1 36 37 1 36 38 1 37 39 1 38 41 1 40 43 1 42 48 1 44 46 1 44 50 1 45 48 1 45 49 1 46 52 1 47 49 1 47 51 1 50 51 1', '52 57 H 20.90 -9.86 H 17.08 -15.65 H 21.90 -11.45 H 18.37 -13.39 C:27 25.59 -6.45 C:28 25.91 -8.13 C:22 16.57 -16.53 C:16 17.08 -11.65 C:16 20.92 -13.83 C:18 19.63 -11.65 O 23.47 -11.43 O 12.19 -10.54 O 15.63 -17.75 O 25.04 -9.58 O 21.22 -5.73 O 8.57 -15.45 O 8.57 -12.62 O 11.02 -16.79 O 23.96 -5.14 C:63 10.91 -11.20 C:63 15.05 -16.48 C:27 14.61 -13.10 C:40 15.85 -12.36 C:22 19.63 -10.23 C:28 18.37 -10.95 C:19 18.37 -15.26 C:26 23.08 -11.65 C:36 19.63 -14.57 C:32 22.23 -12.78 C:33 21.74 -8.12 O 12.19 -13.26 O 13.42 -15.31 O 24.04 -8.86 C:179 23.73 -10.06 C:77 22.16 -6.78 C:79 9.77 -14.73 C:72 9.77 -13.33 C:76 11.02 -15.39 C:79 10.91 -12.60 C:80 23.53 -6.47 C:106 12.19 -14.65 C:89 14.61 -14.57 C:72 24.46 -7.52 C:45 20.90 -10.95 C:56 17.08 -14.57 C:46 22.23 -10.53 C:51 18.37 -12.36 C:45 15.85 -15.26 C:37 17.08 -13.10 C:50 20.90 -12.36 C:39 19.63 -13.10 C:81 22.68 -9.16 44 1 -1 45 2 -2 46 3 -2 47 4 -2 43 5 -2 43 6 -1 48 7 -2 49 8 -1 50 9 -2 51 10 -1 11 34 2 12 20 1 13 21 1 14 34 1 35 15 -2 36 16 -1 37 17 -2 38 18 -2 40 19 -2 39 20 -1 48 21 -1 22 23 1 22 42 1 23 49 1 24 25 1 24 44 1 25 47 1 26 28 1 26 45 1 27 29 1 27 46 1 28 51 1 29 50 1 30 35 1 30 52 1 31 39 1 31 41 1 41 32 -1 42 32 -1 33 43 1 33 52 1 52 34 -1 35 40 1 36 37 1 36 38 1 37 39 1 38 41 1 40 43 1 42 48 1 44 46 1 44 50 1 45 48 1 45 49 1 46 52 1 47 49 1 47 51 1 50 51 1', 'C36H60O12', 684.41, 'P', 'np07_880_2', 3915, '', '', '1', 1, NULL, NULL),
(15549, 'Gentirigeoside B', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:13]56[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][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[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[C@:4]([CH3:28])([CH2:29]O)[C@:5]3([H])[CH2:6][CH2:7][C@@:8]4([CH3:30])[C@:14]5([CH3:18])[CH2:15][CH2:16][C@:17]6([H])[C@:20]7([C:21](=O)O)[CH2:22][C@H:23](O)[C@H:24](O)[C@@:25]([CH3:27])([CH3:26])O7', '[H][C@]56CC[C@]4([H])[C@@]3(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(CO)[C@]3([H])CC[C@@]4(C)[C@]5(C)CC[C@]6([H])[C@]7(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C)O7', '[H][C@:45]56[CH2:22][CH2:28][C@:51]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:27][C@H:91](O[C@@H:105]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:82]1O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:70](O)[C@H:79](O)[C@H:76]2O)[C@:44]([CH3:23])([CH2:64]O)[C@:57]3([H])[CH2:19][CH2:36][C@@:41]4([CH3:16])[C@:50]5([CH3:16])[CH2:32][CH2:26][C@:46]6([H])[C@:81]7([C:179](=O)O)[CH2:33][C@H:78](O)[C@H:80](O)[C@@:72]([CH3:27])([CH3:28])O7', '63 69 H 22.11 -8.21 H 23.11 -9.80 H 18.28 -13.98 H 19.58 -11.72 C:27 26.81 -4.78 C:26 27.13 -6.47 C:28 17.77 -14.86 C:19 18.28 -10.00 C:18 22.13 -12.16 C:30 20.84 -10.00 O 24.68 -9.78 O 7.36 -13.72 O 13.38 -8.89 O 16.83 -16.08 O 26.26 -7.93 O 22.43 -4.06 O 9.76 -19.33 O 7.36 -17.93 O 9.76 -10.96 O 12.21 -17.93 O 9.76 -13.78 O 25.18 -3.46 C:206 7.36 -15.12 C:106 12.09 -9.55 C:29 16.24 -14.81 C:2 15.80 -11.43 C:1 17.05 -10.71 C:12 20.84 -8.58 C:11 19.58 -9.30 C:16 24.29 -10.00 C:6 19.58 -13.59 C:15 23.44 -11.12 C:7 20.84 -12.90 C:22 22.95 -6.46 O 9.76 -15.12 O 13.38 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63 1 57 59 1 57 60 1 58 60 1 58 62 1 61 62 1', '63 69 H 22.11 -8.21 H 23.11 -9.80 H 18.28 -13.98 H 19.58 -11.72 C 26.81 -4.78 C 27.13 -6.47 C 17.77 -14.86 C 18.28 -10.00 C 22.13 -12.16 C 20.84 -10.00 O 24.68 -9.78 O 7.36 -13.72 O 13.38 -8.89 O 16.83 -16.08 O 26.26 -7.93 O 22.43 -4.06 O 9.76 -19.33 O 7.36 -17.93 O 9.76 -10.96 O 12.21 -17.93 O 9.76 -13.78 O 25.18 -3.46 C 7.36 -15.12 C 12.09 -9.55 C 16.24 -14.81 C 15.80 -11.43 C 17.05 -10.71 C 20.84 -8.58 C 19.58 -9.30 C 24.29 -10.00 C 19.58 -13.59 C 23.44 -11.12 C 20.84 -12.90 C 22.95 -6.46 O 9.76 -15.12 O 13.38 -11.59 O 14.61 -13.64 O 12.21 -15.12 O 25.26 -7.21 C 24.95 -8.41 C 23.37 -5.11 C 9.76 -17.93 C 8.57 -17.23 C 10.99 -11.66 C 10.99 -17.23 C 10.99 -13.06 C 8.57 -15.82 C 12.09 -10.94 C 24.75 -4.80 C 10.99 -15.82 C 13.38 -12.98 C 15.80 -12.90 C 12.21 -13.72 C 25.68 -5.85 C 22.11 -9.30 C 23.44 -8.88 C 18.28 -12.90 C 19.58 -10.71 C 17.05 -13.59 C 18.28 -11.43 C 22.11 -10.71 C 20.84 -11.43 C 23.89 -7.51 55 1 -1 56 2 -2 57 3 -2 58 4 -2 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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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27.21 -7.77 C:205 7.09 -14.48 C:7 19.45 -11.64 C:204 7.09 -15.88 C:203 8.31 -16.62 C:104 9.59 -10.44 C:202 9.51 -15.95 C:103 9.59 -11.84 C:105 10.79 -9.75 C:201 9.51 -14.55 C:101 12.02 -11.74 C:3 14.44 -11.64 C:102 10.79 -12.49 C:20 22.50 -6.22 C:4 15.67 -12.34 C:17 22.06 -7.59 C:13 20.71 -8.02 C:5 16.91 -11.64 C:9 18.20 -9.43 C:10 16.91 -10.17 C:14 20.71 -9.43 C:8 19.45 -10.17 52 1 -2 53 2 -1 54 3 -2 55 4 -2 5 37 1 6 37 1 38 7 -2 50 8 -2 51 9 -2 51 10 -1 56 11 -1 57 12 -2 58 13 -1 14 24 1 39 15 -1 40 16 -1 41 17 -2 42 18 -2 43 19 -2 44 20 -1 50 21 -1 22 23 1 22 37 2 23 26 1 45 24 -1 25 27 1 25 48 1 26 50 1 27 56 1 28 30 1 28 53 1 29 31 1 29 52 1 30 55 1 31 57 1 32 39 1 32 54 1 33 38 1 33 46 1 34 45 1 34 47 1 47 35 -1 48 35 -1 46 36 -1 49 36 -2 38 40 1 39 58 1 40 41 1 41 43 1 42 44 1 42 45 1 43 46 1 44 49 1 47 49 1 48 51 1 50 52 1 51 54 1 52 53 1 53 57 1 54 56 1 55 56 1 55 58 1 57 58 1', '58 63 H 21.73 -8.53 H 20.71 -6.93 H 16.91 -12.72 H 18.20 -10.47 C 28.61 -7.46 C 26.77 -9.10 C 5.87 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(15570, 'Aglasilvinic acid', '20R,24S-epoxy-25-hydroxy-2,2-dimethoxy-2,3-secodammaran-3-oic acid', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]4([C:4]([CH3:29])([CH3:28])[C:3](=O)O)[CH2:6][CH2:7][C@:8]3([CH3:30])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:17]([H])([C@@:20]1([CH3:21])[CH2:22][CH2:23][C@@H:24]([C:25]([CH3:27])([CH3:26])O)O1)[CH2:16][CH2:15][C@:14]23[CH3:18])[C@@:10]4([CH3:19])[CH2:1][CH:2](O[CH3:2002])O[CH3:2001]', '[H][C@@]4(C(C)(C)C(=O)O)CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]([H])([C@@]1(C)CC[C@@H](C(C)(C)O)O1)CC[C@]23C)[C@@]4(C)CC(OC)OC', '[H][C@@:49]4([C:46]([CH3:23])([CH3:28])[C:183](=O)O)[CH2:21][CH2:35][C@:40]3([CH3:16])[C@:43]([H])([CH2:23][CH2:27][C@:43]2([H])[C@@:50]([H])([C@@:87]1([CH3:22])[CH2:38][CH2:26][C@@H:84]([C:71]([CH3:24])([CH3:28])O)O1)[CH2:26][CH2:31][C@:50]23[CH3:16])[C@@:42]4([CH3:21])[CH2:41][CH:101](O[CH3:50])O[CH3:54]', '42 45 H 14.39 -15.88 H 19.25 -11.66 H 18.23 -10.04 H 15.70 -13.61 C:2002 11.92 -9.04 C:2001 14.39 -9.09 C:27 23.79 -7.22 C:26 22.35 -5.25 C:29 11.92 -14.80 C:28 13.15 -16.90 C:21 18.63 -9.30 C:18 18.25 -14.06 C:30 16.97 -11.85 C:19 14.39 -11.85 O 11.92 -17.59 O 10.73 -15.48 O 23.61 -5.82 C:23 20.05 -7.06 C:22 19.19 -8.19 C:6 15.70 -15.50 C:12 16.97 -10.40 C:16 20.46 -11.85 C:11 15.70 -11.14 C:7 16.97 -14.80 C:15 19.60 -12.99 C:1 13.15 -12.57 O 11.92 -10.44 O 14.39 -10.49 O 21.39 -8.88 C:3 11.92 -16.19 C:2 13.15 -11.16 C:24 21.39 -7.49 C:25 22.49 -6.66 C:4 13.15 -15.50 C:20 20.05 -9.32 C:5 14.39 -14.80 C:17 19.60 -10.69 C:13 18.23 -11.14 C:9 15.70 -12.57 C:14 18.23 -12.57 C:8 16.97 -13.31 C:10 14.39 -13.31 36 1 -2 37 2 -2 38 3 -1 39 4 -2 5 27 1 6 28 1 7 33 1 8 33 1 9 34 1 10 34 1 35 11 -2 40 12 -2 41 13 -1 42 14 -1 15 30 2 16 30 1 17 33 1 18 19 1 18 32 1 19 35 1 20 24 1 20 36 1 21 23 1 21 38 1 22 25 1 22 37 1 23 39 1 24 41 1 25 40 1 26 31 1 26 42 1 27 31 1 28 31 1 29 32 1 29 35 1 30 34 1 32 33 -1 34 36 1 35 37 1 36 42 1 37 38 1 38 40 1 39 41 1 39 42 1 40 41 1', '42 45 H 14.39 -15.88 H 19.25 -11.66 H 18.23 -10.04 H 15.70 -13.61 C 11.92 -9.04 C 14.39 -9.09 C 23.79 -7.22 C 22.35 -5.25 C 11.92 -14.80 C 13.15 -16.90 C 18.63 -9.30 C 18.25 -14.06 C 16.97 -11.85 C 14.39 -11.85 O 11.92 -17.59 O 10.73 -15.48 O 23.61 -5.82 C 20.05 -7.06 C 19.19 -8.19 C 15.70 -15.50 C 16.97 -10.40 C 20.46 -11.85 C 15.70 -11.14 C 16.97 -14.80 C 19.60 -12.99 C 13.15 -12.57 O 11.92 -10.44 O 14.39 -10.49 O 21.39 -8.88 C 11.92 -16.19 C 13.15 -11.16 C 21.39 -7.49 C 22.49 -6.66 C 13.15 -15.50 C 20.05 -9.32 C 14.39 -14.80 C 19.60 -10.69 C 18.23 -11.14 C 15.70 -12.57 C 18.23 -12.57 C 16.97 -13.31 C 14.39 -13.31 36 1 -2 37 2 -2 38 3 -1 39 4 -2 5 27 1 6 28 1 7 33 1 8 33 1 9 34 1 10 34 1 35 11 -2 40 12 -2 41 13 -1 42 14 -1 15 30 2 16 30 1 17 33 1 18 19 1 18 32 1 19 35 1 20 24 1 20 36 1 21 23 1 21 38 1 22 25 1 22 37 1 23 39 1 24 41 1 25 40 1 26 31 1 26 42 1 27 31 1 28 31 1 29 32 1 29 35 1 30 34 1 32 33 -1 34 36 1 35 37 1 36 42 1 37 38 1 38 40 1 39 41 1 39 42 1 40 41 1', '42 45 H 14.39 -15.88 H 19.25 -11.66 H 18.23 -10.04 H 15.70 -13.61 C:50 11.92 -9.04 C:54 14.39 -9.09 C:24 23.79 -7.22 C:28 22.35 -5.25 C:23 11.92 -14.80 C:28 13.15 -16.90 C:22 18.63 -9.30 C:16 18.25 -14.06 C:16 16.97 -11.85 C:21 14.39 -11.85 O 11.92 -17.59 O 10.73 -15.48 O 23.61 -5.82 C:26 20.05 -7.06 C:38 19.19 -8.19 C:21 15.70 -15.50 C:27 16.97 -10.40 C:26 20.46 -11.85 C:23 15.70 -11.14 C:35 16.97 -14.80 C:31 19.60 -12.99 C:41 13.15 -12.57 O 11.92 -10.44 O 14.39 -10.49 O 21.39 -8.88 C:183 11.92 -16.19 C:101 13.15 -11.16 C:84 21.39 -7.49 C:71 22.49 -6.66 C:46 13.15 -15.50 C:87 20.05 -9.32 C:49 14.39 -14.80 C:50 19.60 -10.69 C:43 18.23 -11.14 C:43 15.70 -12.57 C:50 18.23 -12.57 C:40 16.97 -13.31 C:42 14.39 -13.31 36 1 -2 37 2 -2 38 3 -1 39 4 -2 5 27 1 6 28 1 7 33 1 8 33 1 9 34 1 10 34 1 35 11 -2 40 12 -2 41 13 -1 42 14 -1 15 30 2 16 30 1 17 33 1 18 19 1 18 32 1 19 35 1 20 24 1 20 36 1 21 23 1 21 38 1 22 25 1 22 37 1 23 39 1 24 41 1 25 40 1 26 31 1 26 42 1 27 31 1 28 31 1 29 32 1 29 35 1 30 34 1 32 33 -1 34 36 1 35 37 1 36 42 1 37 38 1 38 40 1 39 41 1 39 42 1 40 41 1', 'C32H56O6', 536.371, 'C', 'ph08_2696_8', 3918, '', '', '1', 1, NULL, NULL),
(15571, 'Pregnacetal', '17a,20R-dihydroxy-3,3-dimethoxypregnan-16-one', 'Steroids', 'Pregnanes', '', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]1([H])[C@:9]([H])([CH2:11][CH2:12][C@@:13]2([CH3:18])[C@@:14]1([H])[CH2:15][C:16](=O)[C@:17]2(O)[C@@H:20]([CH3:21])O)[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@:3](O[CH3:3002])(O[CH3:3001])[CH2:4]4', '[H][C@@]34CC[C@]1([H])[C@]([H])(CC[C@@]2(C)[C@@]1([H])CC(=O)[C@]2(O)[C@@H](C)O)[C@@]3(C)CC[C@](OC)(OC)C4', '[H][C@@:42]34[CH2:28][CH2:32][C@:34]1([H])[C@:53]([H])([CH2:20][CH2:30][C@@:44]2([CH3:14])[C@@:45]1([H])[CH2:37][C:222](=O)[C@:81]2(O)[C@@H:68]([CH3:16])O)[C@@:36]3([CH3:12])[CH2:35][CH2:28][C@:100](O[CH3:48])(O[CH3:47])[CH2:36]4', '32 35 H 15.84 -15.14 H 18.42 -11.45 H 17.14 -12.92 H 19.71 -12.92 C:3002 11.31 -15.28 C:3001 11.21 -12.92 C:21 22.85 -8.28 C:19 15.84 -11.10 C:18 19.71 -8.95 O 23.27 -11.10 O 20.52 -7.52 O 22.34 -9.48 C:6 17.14 -14.74 C:7 18.42 -14.04 C:11 17.14 -10.39 C:12 18.42 -9.66 C:1 14.59 -11.80 C:2 13.35 -12.54 C:15 21.02 -12.23 C:4 14.59 -14.74 O 12.71 -15.28 O 11.96 -14.10 C:16 21.87 -11.10 C:20 21.47 -8.58 C:5 15.84 -14.04 C:8 18.42 -12.54 C:9 17.14 -11.80 C:14 19.71 -11.80 C:10 15.84 -12.54 C:13 19.71 -10.39 C:3 13.35 -14.04 C:17 21.02 -9.94 25 1 -2 26 2 -1 27 3 -2 28 4 -2 5 21 1 6 22 1 7 24 1 29 8 -1 30 9 -1 10 23 2 24 11 -2 32 12 -2 13 14 1 13 25 1 14 26 1 15 16 1 15 27 1 16 30 1 17 18 1 17 29 1 18 31 1 19 23 1 19 28 1 20 25 1 20 31 1 31 21 -2 31 22 -1 23 32 1 24 32 1 25 29 1 26 27 1 26 28 1 27 29 1 28 30 1 30 32 1', '32 35 H 15.84 -15.14 H 18.42 -11.45 H 17.14 -12.92 H 19.71 -12.92 C 11.31 -15.28 C 11.21 -12.92 C 22.85 -8.28 C 15.84 -11.10 C 19.71 -8.95 O 23.27 -11.10 O 20.52 -7.52 O 22.34 -9.48 C 17.14 -14.74 C 18.42 -14.04 C 17.14 -10.39 C 18.42 -9.66 C 14.59 -11.80 C 13.35 -12.54 C 21.02 -12.23 C 14.59 -14.74 O 12.71 -15.28 O 11.96 -14.10 C 21.87 -11.10 C 21.47 -8.58 C 15.84 -14.04 C 18.42 -12.54 C 17.14 -11.80 C 19.71 -11.80 C 15.84 -12.54 C 19.71 -10.39 C 13.35 -14.04 C 21.02 -9.94 25 1 -2 26 2 -1 27 3 -2 28 4 -2 5 21 1 6 22 1 7 24 1 29 8 -1 30 9 -1 10 23 2 24 11 -2 32 12 -2 13 14 1 13 25 1 14 26 1 15 16 1 15 27 1 16 30 1 17 18 1 17 29 1 18 31 1 19 23 1 19 28 1 20 25 1 20 31 1 31 21 -2 31 22 -1 23 32 1 24 32 1 25 29 1 26 27 1 26 28 1 27 29 1 28 30 1 30 32 1', '32 35 H 15.84 -15.14 H 18.42 -11.45 H 17.14 -12.92 H 19.71 -12.92 C:48 11.31 -15.28 C:47 11.21 -12.92 C:16 22.85 -8.28 C:12 15.84 -11.10 C:14 19.71 -8.95 O 23.27 -11.10 O 20.52 -7.52 O 22.34 -9.48 C:28 17.14 -14.74 C:32 18.42 -14.04 C:20 17.14 -10.39 C:30 18.42 -9.66 C:35 14.59 -11.80 C:28 13.35 -12.54 C:37 21.02 -12.23 C:36 14.59 -14.74 O 12.71 -15.28 O 11.96 -14.10 C:222 21.87 -11.10 C:68 21.47 -8.58 C:42 15.84 -14.04 C:34 18.42 -12.54 C:53 17.14 -11.80 C:45 19.71 -11.80 C:36 15.84 -12.54 C:44 19.71 -10.39 C:100 13.35 -14.04 C:81 21.02 -9.94 25 1 -2 26 2 -1 27 3 -2 28 4 -2 5 21 1 6 22 1 7 24 1 29 8 -1 30 9 -1 10 23 2 24 11 -2 32 12 -2 13 14 1 13 25 1 14 26 1 15 16 1 15 27 1 16 30 1 17 18 1 17 29 1 18 31 1 19 23 1 19 28 1 20 25 1 20 31 1 31 21 -2 31 22 -1 23 32 1 24 32 1 25 29 1 26 27 1 26 28 1 27 29 1 28 30 1 30 32 1', 'C23H38O5', 394.275, 'C', 'ph08_2696_9', 3918, '', '', '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
(15572, 'Bacopasaponin H', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:13]57[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@H:102]2O)[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][CH2:7][C@@:8]4([CH3:30])[C@@:14]56[CH2:18]O[C@@:16]8([CH2:15]6)O[CH2:23][C@@H:22]([CH:24]=[C:25]([CH3:26])[CH3:27])[C:20]([CH3:21])=[C:17]78', '[H][C@]57CC[C@]4([H])[C@@]3(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@](C)(C)[C@]3([H])CC[C@@]4(C)[C@@]56CO[C@@]8(C6)OC[C@@H](C=C(C)C)C(C)=C78', '[H][C@:43]57[CH2:27][CH2:22][C@:53]4([H])[C@@:38]3([CH3:17])[CH2:39][CH2:26][C@H:89](O[C@@H:107]2O[C@H:78]([CH2:63]O)[C@@H:70](O)[C@H:89](O[C@@H:106]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[C@H:75]2O)[C@:40]([CH3:28])([CH3:17])[C@:56]3([H])[CH2:19][CH2:36][C@@:38]4([CH3:19])[C@@:54]56[CH2:67]O[C@@:107]8([CH2:41]6)O[CH2:67][C@@H:40]([CH:123]=[C:137]([CH3:26])[CH3:18])[C:127]([CH3:16])=[C:136]78', '58 65 H 22.73 -9.64 H 18.99 -15.28 H 20.24 -13.09 C:26 28.51 -6.22 C:27 28.74 -8.61 C:21 23.79 -7.95 C:28 18.48 -16.13 C:29 17.03 -16.13 C:19 18.99 -11.38 C:30 21.52 -11.38 O 9.34 -10.39 O 14.19 -10.34 O 5.72 -15.34 O 5.72 -12.51 O 8.09 -16.68 O 10.59 -12.36 O 12.99 -16.54 C:24 26.54 -7.61 C:206 8.09 -11.09 C:106 12.99 -11.09 C:2 16.58 -12.79 C:23 26.77 -10.01 C:1 17.79 -12.08 C:12 21.52 -10.01 C:11 20.24 -10.70 C:6 20.24 -14.94 C:7 21.52 -14.26 C:18 23.72 -13.61 C:15 24.06 -12.51 O 26.25 -11.22 O 25.40 -13.09 O 9.34 -13.20 O 14.19 -12.98 O 15.42 -15.02 O 10.59 -15.28 C:25 27.92 -7.48 C:20 24.60 -9.03 C:17 24.06 -10.28 C:22 25.98 -8.88 C:203 6.92 -14.61 C:204 6.92 -13.20 C:202 8.09 -15.28 C:104 11.81 -13.09 C:102 12.99 -15.14 C:205 8.14 -12.51 C:105 12.99 -12.51 C:201 9.34 -14.61 C:101 14.19 -14.39 C:3 16.58 -14.26 C:103 11.81 -14.50 C:4 17.79 -14.94 C:13 22.73 -10.70 C:5 18.99 -14.26 C:9 20.24 -12.08 C:10 18.99 -12.79 C:8 21.52 -12.79 C:16 24.90 -11.38 C:14 22.73 -12.08 52 1 -1 53 2 -2 54 3 -2 4 36 1 5 36 1 6 37 1 51 7 -2 51 8 -1 55 9 -1 56 10 -1 11 19 1 12 20 1 40 13 -1 41 14 -2 42 15 -2 43 16 -2 44 17 -2 18 36 2 39 18 -2 45 19 -1 46 20 -1 21 23 1 21 49 1 22 30 1 22 39 1 23 55 1 24 25 1 24 52 1 25 54 1 26 27 1 26 53 1 27 56 1 28 31 1 58 28 -2 29 57 1 29 58 1 30 57 1 57 31 -2 32 45 1 32 47 1 33 46 1 33 48 1 48 34 -1 49 34 -1 47 35 -1 50 35 -1 37 38 2 37 39 1 38 52 1 38 57 1 40 41 1 40 42 1 41 45 1 42 47 1 43 46 1 43 50 1 44 48 1 44 50 1 49 51 1 51 53 1 52 58 1 53 55 1 54 55 1 54 56 1 56 58 1', '58 65 H 22.73 -9.64 H 18.99 -15.28 H 20.24 -13.09 C 28.51 -6.22 C 28.74 -8.61 C 23.79 -7.95 C 18.48 -16.13 C 17.03 -16.13 C 18.99 -11.38 C 21.52 -11.38 O 9.34 -10.39 O 14.19 -10.34 O 5.72 -15.34 O 5.72 -12.51 O 8.09 -16.68 O 10.59 -12.36 O 12.99 -16.54 C 26.54 -7.61 C 8.09 -11.09 C 12.99 -11.09 C 16.58 -12.79 C 26.77 -10.01 C 17.79 -12.08 C 21.52 -10.01 C 20.24 -10.70 C 20.24 -14.94 C 21.52 -14.26 C 23.72 -13.61 C 24.06 -12.51 O 26.25 -11.22 O 25.40 -13.09 O 9.34 -13.20 O 14.19 -12.98 O 15.42 -15.02 O 10.59 -15.28 C 27.92 -7.48 C 24.60 -9.03 C 24.06 -10.28 C 25.98 -8.88 C 6.92 -14.61 C 6.92 -13.20 C 8.09 -15.28 C 11.81 -13.09 C 12.99 -15.14 C 8.14 -12.51 C 12.99 -12.51 C 9.34 -14.61 C 14.19 -14.39 C 16.58 -14.26 C 11.81 -14.50 C 17.79 -14.94 C 22.73 -10.70 C 18.99 -14.26 C 20.24 -12.08 C 18.99 -12.79 C 21.52 -12.79 C 24.90 -11.38 C 22.73 -12.08 52 1 -1 53 2 -2 54 3 -2 4 36 1 5 36 1 6 37 1 51 7 -2 51 8 -1 55 9 -1 56 10 -1 11 19 1 12 20 1 40 13 -1 41 14 -2 42 15 -2 43 16 -2 44 17 -2 18 36 2 39 18 -2 45 19 -1 46 20 -1 21 23 1 21 49 1 22 30 1 22 39 1 23 55 1 24 25 1 24 52 1 25 54 1 26 27 1 26 53 1 27 56 1 28 31 1 58 28 -2 29 57 1 29 58 1 30 57 1 57 31 -2 32 45 1 32 47 1 33 46 1 33 48 1 48 34 -1 49 34 -1 47 35 -1 50 35 -1 37 38 2 37 39 1 38 52 1 38 57 1 40 41 1 40 42 1 41 45 1 42 47 1 43 46 1 43 50 1 44 48 1 44 50 1 49 51 1 51 53 1 52 58 1 53 55 1 54 55 1 54 56 1 56 58 1', '58 65 H 22.73 -9.64 H 18.99 -15.28 H 20.24 -13.09 C:26 28.51 -6.22 C:18 28.74 -8.61 C:16 23.79 -7.95 C:28 18.48 -16.13 C:17 17.03 -16.13 C:17 18.99 -11.38 C:19 21.52 -11.38 O 9.34 -10.39 O 14.19 -10.34 O 5.72 -15.34 O 5.72 -12.51 O 8.09 -16.68 O 10.59 -12.36 O 12.99 -16.54 C:123 26.54 -7.61 C:63 8.09 -11.09 C:63 12.99 -11.09 C:26 16.58 -12.79 C:67 26.77 -10.01 C:39 17.79 -12.08 C:27 21.52 -10.01 C:22 20.24 -10.70 C:19 20.24 -14.94 C:36 21.52 -14.26 C:67 23.72 -13.61 C:41 24.06 -12.51 O 26.25 -11.22 O 25.40 -13.09 O 9.34 -13.20 O 14.19 -12.98 O 15.42 -15.02 O 10.59 -15.28 C:137 27.92 -7.48 C:127 24.60 -9.03 C:136 24.06 -10.28 C:40 25.98 -8.88 C:79 6.92 -14.61 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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
(15585, 'Luffariolides J', '', 'Terpenoids', 'Sesterterpenoids', 'Monocarbocyclics', '[CH3:23][C:11](=[CH:10][CH2:9][CH2:8][C:7]([CH:24]=O)=[CH:6][CH2:5][C@@H:4](O)[C:3]1=[CH:2][C:1](=O)O[CH:25]1O)[CH2:12][CH2:13][CH:14]2[C:15]([CH3:22])=[CH:16][CH2:17][CH2:18][C:19]2([CH3:20])[CH3:21]', 'CC(=CCCC(C=O)=CC[C@@H](O)C1=CC(=O)OC1O)CCC2C(C)=CCCC2(C)C', '[CH3:16][C:137](=[CH:123][CH2:27][CH2:34][C:148]([CH:195]=O)=[CH:146][CH2:24][C@@H:66](O)[C:169]1=[CH:118][C:170](=O)O[CH:98]1O)[CH2:41][CH2:30][CH:49]2[C:137]([CH3:24])=[CH:120][CH2:23][CH2:32][C:33]2([CH3:27])[CH3:28]', '30 31 C:23 14.25 -13.89 C:22 11.81 -9.67 C:20 10.25 -13.48 C:21 8.46 -13.48 O 17.91 -14.59 O 26.34 -10.63 O 21.50 -8.27 O 21.87 -12.70 C:24 19.12 -13.89 C:10 15.47 -11.79 C:16 9.37 -9.67 C:6 20.32 -11.79 C:2 24.00 -9.77 C:9 16.69 -12.50 C:17 8.14 -10.37 C:5 20.32 -10.37 C:8 17.91 -11.79 C:12 13.02 -11.79 C:13 11.81 -12.50 C:18 8.14 -11.79 O 24.27 -12.02 C:11 14.25 -12.50 C:15 10.58 -10.37 C:1 24.95 -10.80 C:7 19.12 -12.50 C:3 22.73 -10.37 C:4 21.50 -9.67 C:25 22.89 -11.79 C:14 10.58 -11.79 C:19 9.37 -12.50 1 22 1 2 23 1 3 30 1 4 30 1 5 9 2 6 24 2 27 7 -1 8 28 1 9 25 1 10 14 1 10 22 2 11 15 1 11 23 2 12 16 1 12 25 2 13 24 1 13 26 2 14 17 1 15 20 1 16 27 1 17 25 1 18 19 1 18 22 1 19 29 1 20 30 1 21 24 1 21 28 1 23 29 1 26 27 1 26 28 1 29 30 1', '30 31 C 14.25 -13.89 C 11.81 -9.67 C 10.25 -13.48 C 8.46 -13.48 O 17.91 -14.59 O 26.34 -10.63 O 21.50 -8.27 O 21.87 -12.70 C 19.12 -13.89 C 15.47 -11.79 C 9.37 -9.67 C 20.32 -11.79 C 24.00 -9.77 C 16.69 -12.50 C 8.14 -10.37 C 20.32 -10.37 C 17.91 -11.79 C 13.02 -11.79 C 11.81 -12.50 C 8.14 -11.79 O 24.27 -12.02 C 14.25 -12.50 C 10.58 -10.37 C 24.95 -10.80 C 19.12 -12.50 C 22.73 -10.37 C 21.50 -9.67 C 22.89 -11.79 C 10.58 -11.79 C 9.37 -12.50 1 22 1 2 23 1 3 30 1 4 30 1 5 9 2 6 24 2 27 7 -1 8 28 1 9 25 1 10 14 1 10 22 2 11 15 1 11 23 2 12 16 1 12 25 2 13 24 1 13 26 2 14 17 1 15 20 1 16 27 1 17 25 1 18 19 1 18 22 1 19 29 1 20 30 1 21 24 1 21 28 1 23 29 1 26 27 1 26 28 1 29 30 1', '30 31 C:16 14.25 -13.89 C:24 11.81 -9.67 C:27 10.25 -13.48 C:28 8.46 -13.48 O 17.91 -14.59 O 26.34 -10.63 O 21.50 -8.27 O 21.87 -12.70 C:195 19.12 -13.89 C:123 15.47 -11.79 C:120 9.37 -9.67 C:146 20.32 -11.79 C:118 24.00 -9.77 C:27 16.69 -12.50 C:23 8.14 -10.37 C:24 20.32 -10.37 C:34 17.91 -11.79 C:41 13.02 -11.79 C:30 11.81 -12.50 C:32 8.14 -11.79 O 24.27 -12.02 C:137 14.25 -12.50 C:137 10.58 -10.37 C:170 24.95 -10.80 C:148 19.12 -12.50 C:169 22.73 -10.37 C:66 21.50 -9.67 C:98 22.89 -11.79 C:49 10.58 -11.79 C:33 9.37 -12.50 1 22 1 2 23 1 3 30 1 4 30 1 5 9 2 6 24 2 27 7 -1 8 28 1 9 25 1 10 14 1 10 22 2 11 15 1 11 23 2 12 16 1 12 25 2 13 24 1 13 26 2 14 17 1 15 20 1 16 27 1 17 25 1 18 19 1 18 22 1 19 29 1 20 30 1 21 24 1 21 28 1 23 29 1 26 27 1 26 28 1 29 30 1', 'C25H36O5', 416.264, 'C', 'np02_1507_2', 3922, '', '', '1', 47, NULL, NULL),
(15586, 'Tasnemoxides A', '', 'Terpenoids', 'Sesterterpenoids', 'Monocarbocyclics', '[H][C@:4]2([C@H:3]([CH3:25])[C:2](=O)O)[CH2:5][CH2:6][C@@:7]([CH3:24])([CH2:8][CH:9]=[CH:10][C:11]([CH3:23])(O)[CH2:12][CH2:13][C:14]1=[C:15]([CH3:22])[CH2:16][CH2:17][CH2:18][C@@:19]1([CH3:20])[CH3:21])OO2', '[H][C@]2([C@H](C)C(=O)O)CC[C@@](C)(CC=CC(C)(O)CCC1=C(C)CCC[C@@]1(C)C)OO2', '[H][C@:81]2([C@H:43]([CH3:13])[C:178](=O)O)[CH2:23][CH2:32][C@@:80]([CH3:21])([CH2:43][CH:122]=[CH:141][C:73]([CH3:28])(O)[CH2:43][CH2:23][C:137]1=[C:127]([CH3:20])[CH2:33][CH2:20][CH2:40][C@@:35]1([CH3:29])[CH3:29])OO2', '30 31 H 22.17 -13.51 C:22 12.32 -8.24 C:25 23.37 -14.63 C:20 10.74 -12.09 C:21 8.96 -12.09 C:23 15.49 -12.32 C:24 19.70 -9.71 O 24.60 -11.10 O 25.83 -13.21 O 14.09 -12.32 C:9 17.23 -11.10 C:10 16.01 -10.38 C:17 8.62 -8.96 C:16 9.86 -8.24 C:13 12.32 -11.10 C:8 18.45 -10.38 C:18 8.62 -10.38 C:12 13.53 -10.38 C:6 20.93 -10.38 C:5 22.17 -11.10 O 19.70 -12.51 O 20.93 -13.21 C:15 11.08 -8.96 C:2 24.60 -12.51 C:14 11.08 -10.38 C:3 23.37 -13.21 C:19 9.86 -11.10 C:11 14.78 -11.10 C:7 19.70 -11.10 C:4 22.17 -12.51 30 1 -1 2 23 1 26 3 -1 27 4 -1 27 5 -2 6 28 1 29 7 -1 8 24 2 9 24 1 10 28 1 11 12 2 11 16 1 12 28 1 13 14 1 13 17 1 14 23 1 15 18 1 15 25 1 16 29 1 17 27 1 18 28 1 19 20 1 19 29 1 20 30 1 21 22 1 21 29 1 22 30 1 23 25 2 24 26 1 25 27 1 26 30 1', '30 31 H 22.17 -13.51 C 12.32 -8.24 C 23.37 -14.63 C 10.74 -12.09 C 8.96 -12.09 C 15.49 -12.32 C 19.70 -9.71 O 24.60 -11.10 O 25.83 -13.21 O 14.09 -12.32 C 17.23 -11.10 C 16.01 -10.38 C 8.62 -8.96 C 9.86 -8.24 C 12.32 -11.10 C 18.45 -10.38 C 8.62 -10.38 C 13.53 -10.38 C 20.93 -10.38 C 22.17 -11.10 O 19.70 -12.51 O 20.93 -13.21 C 11.08 -8.96 C 24.60 -12.51 C 11.08 -10.38 C 23.37 -13.21 C 9.86 -11.10 C 14.78 -11.10 C 19.70 -11.10 C 22.17 -12.51 30 1 -1 2 23 1 26 3 -1 27 4 -1 27 5 -2 6 28 1 29 7 -1 8 24 2 9 24 1 10 28 1 11 12 2 11 16 1 12 28 1 13 14 1 13 17 1 14 23 1 15 18 1 15 25 1 16 29 1 17 27 1 18 28 1 19 20 1 19 29 1 20 30 1 21 22 1 21 29 1 22 30 1 23 25 2 24 26 1 25 27 1 26 30 1', '30 31 H 22.17 -13.51 C:20 12.32 -8.24 C:13 23.37 -14.63 C:29 10.74 -12.09 C:29 8.96 -12.09 C:28 15.49 -12.32 C:21 19.70 -9.71 O 24.60 -11.10 O 25.83 -13.21 O 14.09 -12.32 C:122 17.23 -11.10 C:141 16.01 -10.38 C:20 8.62 -8.96 C:33 9.86 -8.24 C:23 12.32 -11.10 C:43 18.45 -10.38 C:40 8.62 -10.38 C:43 13.53 -10.38 C:32 20.93 -10.38 C:23 22.17 -11.10 O 19.70 -12.51 O 20.93 -13.21 C:127 11.08 -8.96 C:178 24.60 -12.51 C:137 11.08 -10.38 C:43 23.37 -13.21 C:35 9.86 -11.10 C:73 14.78 -11.10 C:80 19.70 -11.10 C:81 22.17 -12.51 30 1 -1 2 23 1 26 3 -1 27 4 -1 27 5 -2 6 28 1 29 7 -1 8 24 2 9 24 1 10 28 1 11 12 2 11 16 1 12 28 1 13 14 1 13 17 1 14 23 1 15 18 1 15 25 1 16 29 1 17 27 1 18 28 1 19 20 1 19 29 1 20 30 1 21 22 1 21 29 1 22 30 1 23 25 2 24 26 1 25 27 1 26 30 1', 'C24H40O5', 408.262, 'C', 'np04_112_1', 3923, '', '1', '1', 47, 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
(15602, '', 'Ophiobolin M', 'Terpenoids', 'Sesterterpenoids', 'Ophiobolanes', '[H][C@@:10]23[CH2:9][CH:8]=[C:7]([CH:21]=O)[C@@:6]1([H])[C:5](=O)[CH2:4][C@@:3]([CH3:20])(O)[C@@:2]1([H])[CH2:1][C@@:11]2([CH3:22])[CH2:12][CH:13]=[C:14]3[C@@H:15]([CH3:23])[CH2:16][CH2:17][CH:18]=[C:19]([CH3:25])[CH3:24]', '[H][C@@]23CC=C(C=O)[C@@]1([H])C(=O)C[C@@](C)(O)[C@@]1([H])C[C@@]2(C)CC=C3[C@@H](C)CCC=C(C)C', '[H][C@@:57]23[CH2:24][CH:164]=[C:143]([CH:196]=O)[C@@:49]1([H])[C:217](=O)[CH2:55][C@@:77]([CH3:26])(O)[C@@:51]1([H])[CH2:35][C@@:47]2([CH3:19])[CH2:48][CH:121]=[C:150]3[C@@H:35]([CH3:18])[CH2:32][CH2:25][CH:124]=[C:132]([CH3:26])[CH3:18]', '31 33 H 16.45 -9.12 H 12.08 -11.09 H 14.39 -13.67 C:25 24.22 -9.76 C:24 22.36 -11.41 C:23 17.10 -7.42 C:20 14.31 -14.79 C:22 16.71 -13.11 O 11.33 -8.37 O 10.26 -11.78 O 13.06 -15.43 C:21 11.51 -9.76 C:18 21.85 -8.92 C:8 13.79 -9.28 C:13 18.46 -11.02 C:17 20.45 -9.28 C:16 19.47 -8.20 C:9 15.23 -9.28 C:12 17.61 -12.19 C:4 11.73 -13.81 C:1 15.23 -12.75 C:19 22.80 -10.03 C:5 11.51 -12.41 C:7 12.78 -10.29 C:14 17.61 -9.86 C:15 18.05 -8.49 C:3 13.14 -14.03 C:10 16.24 -10.29 C:11 16.24 -11.78 C:6 12.78 -11.78 C:2 13.79 -12.75 28 1 -2 30 2 -1 31 3 -1 4 22 1 5 22 1 26 6 -1 27 7 -1 29 8 -1 9 12 2 10 23 2 27 11 -2 12 24 1 13 16 1 13 22 2 14 18 1 14 24 2 15 19 1 15 25 2 16 17 1 17 26 1 18 28 1 19 29 1 20 23 1 20 27 1 21 29 1 21 31 1 23 30 1 24 30 1 25 26 1 25 28 1 27 31 1 28 29 1 30 31 1', '31 33 H 16.45 -9.12 H 12.08 -11.09 H 14.39 -13.67 C 24.22 -9.76 C 22.36 -11.41 C 17.10 -7.42 C 14.31 -14.79 C 16.71 -13.11 O 11.33 -8.37 O 10.26 -11.78 O 13.06 -15.43 C 11.51 -9.76 C 21.85 -8.92 C 13.79 -9.28 C 18.46 -11.02 C 20.45 -9.28 C 19.47 -8.20 C 15.23 -9.28 C 17.61 -12.19 C 11.73 -13.81 C 15.23 -12.75 C 22.80 -10.03 C 11.51 -12.41 C 12.78 -10.29 C 17.61 -9.86 C 18.05 -8.49 C 13.14 -14.03 C 16.24 -10.29 C 16.24 -11.78 C 12.78 -11.78 C 13.79 -12.75 28 1 -2 30 2 -1 31 3 -1 4 22 1 5 22 1 26 6 -1 27 7 -1 29 8 -1 9 12 2 10 23 2 27 11 -2 12 24 1 13 16 1 13 22 2 14 18 1 14 24 2 15 19 1 15 25 2 16 17 1 17 26 1 18 28 1 19 29 1 20 23 1 20 27 1 21 29 1 21 31 1 23 30 1 24 30 1 25 26 1 25 28 1 27 31 1 28 29 1 30 31 1', '31 33 H 16.45 -9.12 H 12.08 -11.09 H 14.39 -13.67 C:26 24.22 -9.76 C:18 22.36 -11.41 C:18 17.10 -7.42 C:26 14.31 -14.79 C:19 16.71 -13.11 O 11.33 -8.37 O 10.26 -11.78 O 13.06 -15.43 C:196 11.51 -9.76 C:124 21.85 -8.92 C:164 13.79 -9.28 C:121 18.46 -11.02 C:25 20.45 -9.28 C:32 19.47 -8.20 C:24 15.23 -9.28 C:48 17.61 -12.19 C:55 11.73 -13.81 C:35 15.23 -12.75 C:132 22.80 -10.03 C:217 11.51 -12.41 C:143 12.78 -10.29 C:150 17.61 -9.86 C:35 18.05 -8.49 C:77 13.14 -14.03 C:57 16.24 -10.29 C:47 16.24 -11.78 C:49 12.78 -11.78 C:51 13.79 -12.75 28 1 -2 30 2 -1 31 3 -1 4 22 1 5 22 1 26 6 -1 27 7 -1 29 8 -1 9 12 2 10 23 2 27 11 -2 12 24 1 13 16 1 13 22 2 14 18 1 14 24 2 15 19 1 15 25 2 16 17 1 17 26 1 18 28 1 19 29 1 20 23 1 20 27 1 21 29 1 21 31 1 23 30 1 24 30 1 25 26 1 25 28 1 27 31 1 28 29 1 30 31 1', 'C25H36O3', 384.29, 'C', 'bmc96_531_1', 3927, '', '', '1', 47, NULL, NULL),
(15603, '', '6-epiophiobolin', 'Terpenoids', 'Sesterterpenoids', 'Ophiobolanes', '[H][C@@:10]23[CH2:9][CH:8]=[C:7]([CH:21]=O)[C@:6]1([H])[C:5](=O)[CH2:4][C@@:3]([CH3:20])(O)[C@@:2]1([H])[CH2:1][C@@:11]2([CH3:22])[CH2:12][CH:13]=[C:14]3[C@@H:15]([CH3:23])[CH2:16][CH2:17][CH:18]=[C:19]([CH3:24])[CH3:25]', '[H][C@@]23CC=C(C=O)[C@]1([H])C(=O)C[C@@](C)(O)[C@@]1([H])C[C@@]2(C)CC=C3[C@@H](C)CCC=C(C)C', '[H][C@@:51]23[CH2:33][CH:159]=[C:142]([CH:194]=O)[C@:49]1([H])[C:218](=O)[CH2:55][C@@:77]([CH3:26])(O)[C@@:50]1([H])[CH2:42][C@@:44]2([CH3:23])[CH2:52][CH:120]=[C:149]3[C@@H:32]([CH3:18])[CH2:35][CH2:25][CH:124]=[C:132]([CH3:18])[CH3:26]', '31 33 H 16.45 -9.12 H 12.08 -11.09 H 14.39 -13.67 C:24 22.36 -11.41 C:25 24.22 -9.76 C:23 17.10 -7.42 C:20 14.31 -14.79 C:22 16.71 -13.11 O 11.33 -8.37 O 10.26 -11.78 O 13.06 -15.43 C:21 11.51 -9.76 C:18 21.85 -8.92 C:8 13.79 -9.28 C:13 18.46 -11.02 C:17 20.45 -9.28 C:16 19.47 -8.20 C:9 15.23 -9.28 C:12 17.61 -12.19 C:4 11.73 -13.81 C:1 15.23 -12.75 C:19 22.80 -10.03 C:5 11.51 -12.41 C:7 12.78 -10.29 C:14 17.61 -9.86 C:15 18.05 -8.49 C:3 13.14 -14.03 C:10 16.24 -10.29 C:11 16.24 -11.78 C:6 12.78 -11.78 C:2 13.79 -12.75 28 1 -2 30 2 -2 31 3 -1 4 22 1 5 22 1 26 6 -1 27 7 -1 29 8 -1 9 12 2 10 23 2 27 11 -2 12 24 1 13 16 1 13 22 2 14 18 1 14 24 2 15 19 1 15 25 2 16 17 1 17 26 1 18 28 1 19 29 1 20 23 1 20 27 1 21 29 1 21 31 1 23 30 1 24 30 1 25 26 1 25 28 1 27 31 1 28 29 1 30 31 1', '31 33 H 16.45 -9.12 H 12.08 -11.09 H 14.39 -13.67 C 22.36 -11.41 C 24.22 -9.76 C 17.10 -7.42 C 14.31 -14.79 C 16.71 -13.11 O 11.33 -8.37 O 10.26 -11.78 O 13.06 -15.43 C 11.51 -9.76 C 21.85 -8.92 C 13.79 -9.28 C 18.46 -11.02 C 20.45 -9.28 C 19.47 -8.20 C 15.23 -9.28 C 17.61 -12.19 C 11.73 -13.81 C 15.23 -12.75 C 22.80 -10.03 C 11.51 -12.41 C 12.78 -10.29 C 17.61 -9.86 C 18.05 -8.49 C 13.14 -14.03 C 16.24 -10.29 C 16.24 -11.78 C 12.78 -11.78 C 13.79 -12.75 28 1 -2 30 2 -2 31 3 -1 4 22 1 5 22 1 26 6 -1 27 7 -1 29 8 -1 9 12 2 10 23 2 27 11 -2 12 24 1 13 16 1 13 22 2 14 18 1 14 24 2 15 19 1 15 25 2 16 17 1 17 26 1 18 28 1 19 29 1 20 23 1 20 27 1 21 29 1 21 31 1 23 30 1 24 30 1 25 26 1 25 28 1 27 31 1 28 29 1 30 31 1', '31 33 H 16.45 -9.12 H 12.08 -11.09 H 14.39 -13.67 C:18 22.36 -11.41 C:26 24.22 -9.76 C:18 17.10 -7.42 C:26 14.31 -14.79 C:23 16.71 -13.11 O 11.33 -8.37 O 10.26 -11.78 O 13.06 -15.43 C:194 11.51 -9.76 C:124 21.85 -8.92 C:159 13.79 -9.28 C:120 18.46 -11.02 C:25 20.45 -9.28 C:35 19.47 -8.20 C:33 15.23 -9.28 C:52 17.61 -12.19 C:55 11.73 -13.81 C:42 15.23 -12.75 C:132 22.80 -10.03 C:218 11.51 -12.41 C:142 12.78 -10.29 C:149 17.61 -9.86 C:32 18.05 -8.49 C:77 13.14 -14.03 C:51 16.24 -10.29 C:44 16.24 -11.78 C:49 12.78 -11.78 C:50 13.79 -12.75 28 1 -2 30 2 -2 31 3 -1 4 22 1 5 22 1 26 6 -1 27 7 -1 29 8 -1 9 12 2 10 23 2 27 11 -2 12 24 1 13 16 1 13 22 2 14 18 1 14 24 2 15 19 1 15 25 2 16 17 1 17 26 1 18 28 1 19 29 1 20 23 1 20 27 1 21 29 1 21 31 1 23 30 1 24 30 1 25 26 1 25 28 1 27 31 1 28 29 1 30 31 1', 'C25H36O3', 384.29, 'C', 'bmc96_531_2', 3927, '', '', '1', 47, NULL, NULL),
(15604, '2-Hexylidene-3-methylsuccinic acid', '', 'Aliphatics', 'Acids', '', '[CH3:2006][CH2:2005][CH2:2004][CH2:2003][CH2:2002][CH:2001]=[C:2]([C:1](=O)O)[CH:3]([CH3:3001])[C:4](=O)O', 'CCCCCC=C(C(=O)O)C(C)C(=O)O', '[CH3:14][CH2:24][CH2:33][CH2:30][CH2:29][CH:144]=[C:135]([C:172](=O)O)[CH:40]([CH3:17])[C:179](=O)O', '15 14 C:2006 12.41 -10.72 C:3001 18.47 -12.82 O 20.90 -8.62 O 20.90 -14.22 O 22.11 -10.72 O 22.11 -12.12 C:2001 18.47 -10.02 C:2005 13.62 -10.02 C:2002 17.26 -10.72 C:2004 14.83 -10.72 C:2003 16.05 -10.02 C:1 20.90 -10.02 C:4 20.90 -12.82 C:2 19.68 -10.72 C:3 19.68 -12.12 1 8 1 2 15 1 3 12 2 4 13 2 5 12 1 6 13 1 7 9 1 7 14 2 8 10 1 9 11 1 10 11 1 12 14 1 13 15 1 14 15 1', '15 14 C 12.41 -10.72 C 18.47 -12.82 O 20.90 -8.62 O 20.90 -14.22 O 22.11 -10.72 O 22.11 -12.12 C 18.47 -10.02 C 13.62 -10.02 C 17.26 -10.72 C 14.83 -10.72 C 16.05 -10.02 C 20.90 -10.02 C 20.90 -12.82 C 19.68 -10.72 C 19.68 -12.12 1 8 1 2 15 1 3 12 2 4 13 2 5 12 1 6 13 1 7 9 1 7 14 2 8 10 1 9 11 1 10 11 1 12 14 1 13 15 1 14 15 1', '15 14 C:14 12.41 -10.72 C:17 18.47 -12.82 O 20.90 -8.62 O 20.90 -14.22 O 22.11 -10.72 O 22.11 -12.12 C:144 18.47 -10.02 C:24 13.62 -10.02 C:29 17.26 -10.72 C:33 14.83 -10.72 C:30 16.05 -10.02 C:172 20.90 -10.02 C:179 20.90 -12.82 C:135 19.68 -10.72 C:40 19.68 -12.12 1 8 1 2 15 1 3 12 2 4 13 2 5 12 1 6 13 1 7 9 1 7 14 2 8 10 1 9 11 1 10 11 1 12 14 1 13 15 1 14 15 1', 'C11H18O4', 214.115, 'C', 'bmcl01_1965_1', 3928, '', '', '1', 47, NULL, NULL),
(15605, '5-carboxymellein', '', 'Isochromans', 'Isocoumarins', '', '[CH3:3001][C@H:3]2[CH2:4][c:10]1[c:5]([C:5001](=O)O)[cH:6][cH:7][c:8](O)[c:9]1[C:1](=O)O2', 'C[C@H]2Cc1c(C(=O)O)ccc(O)c1C(=O)O2', '[CH3:20][C@H:75]2[CH2:32][c:143]1[c:109]([C:167](=O)O)[cH:138][cH:116][c:164](O)[c:120]1[C:170](=O)O2', '16 17 C:3001 20.28 -12.47 O 16.66 -14.58 O 17.85 -8.25 O 14.24 -14.58 O 15.45 -8.25 C:7 14.24 -10.36 C:6 14.24 -11.77 C:4 17.85 -12.47 O 19.07 -10.36 C:5001 15.45 -13.87 C:1 17.85 -9.66 C:8 15.45 -9.66 C:5 15.45 -12.47 C:10 16.66 -11.77 C:9 16.66 -10.36 C:3 19.07 -11.77 16 1 -1 2 10 2 3 11 2 4 10 1 5 12 1 6 7 1 6 12 2 7 13 2 8 14 1 8 16 1 9 11 1 9 16 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 2', '16 17 C 20.28 -12.47 O 16.66 -14.58 O 17.85 -8.25 O 14.24 -14.58 O 15.45 -8.25 C 14.24 -10.36 C 14.24 -11.77 C 17.85 -12.47 O 19.07 -10.36 C 15.45 -13.87 C 17.85 -9.66 C 15.45 -9.66 C 15.45 -12.47 C 16.66 -11.77 C 16.66 -10.36 C 19.07 -11.77 16 1 -1 2 10 2 3 11 2 4 10 1 5 12 1 6 7 1 6 12 2 7 13 2 8 14 1 8 16 1 9 11 1 9 16 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 2', '16 17 C:20 20.28 -12.47 O 16.66 -14.58 O 17.85 -8.25 O 14.24 -14.58 O 15.45 -8.25 C:116 14.24 -10.36 C:138 14.24 -11.77 C:32 17.85 -12.47 O 19.07 -10.36 C:167 15.45 -13.87 C:170 17.85 -9.66 C:164 15.45 -9.66 C:109 15.45 -12.47 C:143 16.66 -11.77 C:120 16.66 -10.36 C:75 19.07 -11.77 16 1 -1 2 10 2 3 11 2 4 10 1 5 12 1 6 7 1 6 12 2 7 13 2 8 14 1 8 16 1 9 11 1 9 16 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 2', 'C11H10O5', 222.115, 'C', 'bmcl01_1965_3', 3928, '', '', '1', 47, NULL, NULL),
(15606, '2-hexylidene-3-methylsuccinic acid 4-methyl ester', '', 'Aliphatics', 'Acids', '', '[CH3:2006][CH2:2005][CH2:2004][CH2:2003][CH2:2002][CH:2001]=[C:2]([C:1](=O)O)[CH:3]([CH3:3001])[C:4](=O)O[CH3:4001]', 'CCCCCC=C(C(=O)O)C(C)C(=O)OC', '[CH3:14][CH2:22][CH2:32][CH2:28][CH2:29][CH:147]=[C:131]([C:171](=O)O)[CH:37]([CH3:16])[C:174](=O)O[CH3:52]', '16 15 C:2006 11.79 -10.72 C:4001 22.70 -12.82 C:3001 17.85 -12.82 O 20.28 -8.62 O 20.28 -14.22 O 21.49 -10.72 C:2001 17.85 -10.02 C:2005 13.00 -10.02 C:2002 16.64 -10.72 C:2004 14.21 -10.72 C:2003 15.43 -10.02 O 21.49 -12.12 C:1 20.28 -10.02 C:4 20.28 -12.82 C:2 19.06 -10.72 C:3 19.06 -12.12 1 8 1 2 12 1 3 16 1 4 13 2 5 14 2 6 13 1 7 9 1 7 15 2 8 10 1 9 11 1 10 11 1 12 14 1 13 15 1 14 16 1 15 16 1', '16 15 C 11.79 -10.72 C 22.70 -12.82 C 17.85 -12.82 O 20.28 -8.62 O 20.28 -14.22 O 21.49 -10.72 C 17.85 -10.02 C 13.00 -10.02 C 16.64 -10.72 C 14.21 -10.72 C 15.43 -10.02 O 21.49 -12.12 C 20.28 -10.02 C 20.28 -12.82 C 19.06 -10.72 C 19.06 -12.12 1 8 1 2 12 1 3 16 1 4 13 2 5 14 2 6 13 1 7 9 1 7 15 2 8 10 1 9 11 1 10 11 1 12 14 1 13 15 1 14 16 1 15 16 1', '16 15 C:14 11.79 -10.72 C:52 22.70 -12.82 C:16 17.85 -12.82 O 20.28 -8.62 O 20.28 -14.22 O 21.49 -10.72 C:147 17.85 -10.02 C:22 13.00 -10.02 C:29 16.64 -10.72 C:32 14.21 -10.72 C:28 15.43 -10.02 O 21.49 -12.12 C:171 20.28 -10.02 C:174 20.28 -12.82 C:131 19.06 -10.72 C:37 19.06 -12.12 1 8 1 2 12 1 3 16 1 4 13 2 5 14 2 6 13 1 7 9 1 7 15 2 8 10 1 9 11 1 10 11 1 12 14 1 13 15 1 14 16 1 15 16 1', 'C12H20O4', 228.126, 'C', 'bmcl01_1965_4', 3928, '', '', '1', 47, NULL, NULL),
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(15614, '', 'ophiobolin H', 'Terpenoids', 'Sesterterpenoids', 'Ophiobolanes', '[H][C@:14]2([C@@H:15]([CH3:23])[CH:16]=[CH:17][CH:18]=[C:19]([CH3:25])[CH3:24])[CH2:13][CH2:12][C@:11]1([CH3:22])[CH2:1][C@:2]3([H])[C@:3]([CH3:20])(O)[CH2:4][C@:5]4(O)O[CH2:21][C:7](=[CH:8][CH2:9][C@:10]12[H])[C@:6]34[H]', '[H][C@]2([C@@H](C)C=CC=C(C)C)CC[C@]1(C)C[C@]3([H])[C@](C)(O)C[C@]4(O)OCC(=CC[C@]12[H])[C@]34[H]', '[H][C@:47]2([C@@H:36]([CH3:20])[CH:138]=[CH:122][CH:120]=[C:135]([CH3:26])[CH3:18])[CH2:27][CH2:43][C@:44]1([CH3:19])[CH2:36][C@:51]3([H])[C@:80]([CH3:26])(O)[CH2:51][C@:117]4(O)O[CH2:72][C:139](=[CH:123][CH2:25][C@:55]12[H])[C@:53]34[H]', '32 35 H 17.96 -9.23 H 17.37 -9.07 H 15.30 -13.68 H 12.94 -11.05 C:25 21.95 -12.82 C:24 23.43 -10.90 C:23 18.03 -7.36 C:20 15.20 -14.81 C:22 17.63 -13.10 O 13.94 -15.46 O 11.09 -13.01 C:17 21.42 -9.23 C:18 21.01 -10.58 C:16 20.43 -8.12 C:8 14.68 -9.23 C:9 16.15 -9.23 C:21 12.27 -9.91 C:12 18.55 -12.18 C:13 19.41 -10.99 C:4 12.58 -13.82 C:1 16.15 -12.74 O 11.49 -11.27 C:19 22.14 -11.44 C:7 13.65 -10.26 C:15 18.99 -8.43 C:3 14.02 -14.04 C:11 17.16 -11.77 C:14 18.55 -9.81 C:10 17.16 -10.26 C:2 14.68 -12.74 C:5 12.37 -12.40 C:6 13.65 -11.77 28 1 -2 29 2 -2 30 3 -1 32 4 -1 5 23 1 6 23 1 25 7 -1 26 8 -1 27 9 -1 26 10 -2 31 11 -1 12 13 1 12 14 2 13 23 2 14 25 1 15 16 1 15 24 2 16 29 1 17 22 1 17 24 1 18 19 1 18 27 1 19 28 1 20 26 1 20 31 1 21 27 1 21 30 1 22 31 1 24 32 1 25 28 1 26 30 1 27 29 1 28 29 1 30 32 1 31 32 1', '32 35 H 17.96 -9.23 H 17.37 -9.07 H 15.30 -13.68 H 12.94 -11.05 C 21.95 -12.82 C 23.43 -10.90 C 18.03 -7.36 C 15.20 -14.81 C 17.63 -13.10 O 13.94 -15.46 O 11.09 -13.01 C 21.42 -9.23 C 21.01 -10.58 C 20.43 -8.12 C 14.68 -9.23 C 16.15 -9.23 C 12.27 -9.91 C 18.55 -12.18 C 19.41 -10.99 C 12.58 -13.82 C 16.15 -12.74 O 11.49 -11.27 C 22.14 -11.44 C 13.65 -10.26 C 18.99 -8.43 C 14.02 -14.04 C 17.16 -11.77 C 18.55 -9.81 C 17.16 -10.26 C 14.68 -12.74 C 12.37 -12.40 C 13.65 -11.77 28 1 -2 29 2 -2 30 3 -1 32 4 -1 5 23 1 6 23 1 25 7 -1 26 8 -1 27 9 -1 26 10 -2 31 11 -1 12 13 1 12 14 2 13 23 2 14 25 1 15 16 1 15 24 2 16 29 1 17 22 1 17 24 1 18 19 1 18 27 1 19 28 1 20 26 1 20 31 1 21 27 1 21 30 1 22 31 1 24 32 1 25 28 1 26 30 1 27 29 1 28 29 1 30 32 1 31 32 1', '32 35 H 17.96 -9.23 H 17.37 -9.07 H 15.30 -13.68 H 12.94 -11.05 C:26 21.95 -12.82 C:18 23.43 -10.90 C:20 18.03 -7.36 C:26 15.20 -14.81 C:19 17.63 -13.10 O 13.94 -15.46 O 11.09 -13.01 C:122 21.42 -9.23 C:120 21.01 -10.58 C:138 20.43 -8.12 C:123 14.68 -9.23 C:25 16.15 -9.23 C:72 12.27 -9.91 C:43 18.55 -12.18 C:27 19.41 -10.99 C:51 12.58 -13.82 C:36 16.15 -12.74 O 11.49 -11.27 C:135 22.14 -11.44 C:139 13.65 -10.26 C:36 18.99 -8.43 C:80 14.02 -14.04 C:44 17.16 -11.77 C:47 18.55 -9.81 C:55 17.16 -10.26 C:51 14.68 -12.74 C:117 12.37 -12.40 C:53 13.65 -11.77 28 1 -2 29 2 -2 30 3 -1 32 4 -1 5 23 1 6 23 1 25 7 -1 26 8 -1 27 9 -1 26 10 -2 31 11 -1 12 13 1 12 14 2 13 23 2 14 25 1 15 16 1 15 24 2 16 29 1 17 22 1 17 24 1 18 19 1 18 27 1 19 28 1 20 26 1 20 31 1 21 27 1 21 30 1 22 31 1 24 32 1 25 28 1 26 30 1 27 29 1 28 29 1 30 32 1 31 32 1', 'C25H38O3', 386.297, 'C', 'tt04_6015_4', 3931, '', '', '1', 47, NULL, NULL),
(15615, '', '6-epi-ophiobolin C', 'Terpenoids', 'Sesterterpenoids', 'Ophiobolanes', '[H][C@:14]2([C@@H:15]([CH3:23])[CH2:16][CH2:17][CH:18]=[C:19]([CH3:24])[CH3:25])[CH2:13][CH2:12][C@:11]3([CH3:22])[CH2:1][C@:2]1([H])[C@:3]([CH3:20])(O)[CH2:4][C:5](=O)[C@@:6]1([H])[C:7]([CH:21]=O)=[CH:8][CH2:9][C@@:10]23[H]', '[H][C@]2([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@]1([H])[C@](C)(O)CC(=O)[C@@]1([H])C(C=O)=CC[C@@]23[H]', '[H][C@:52]2([C@@H:32]([CH3:19])[CH2:37][CH2:26][CH:125]=[C:132]([CH3:18])[CH3:26])[CH2:27][CH2:46][C@:45]3([CH3:24])[CH2:42][C@:50]1([H])[C@:77]([CH3:26])(O)[CH2:55][C:217](=O)[C@@:49]1([H])[C:142]([CH:195]=O)=[CH:160][CH2:31][C@@:43]23[H]', '32 34 H 17.04 -9.22 H 12.04 -11.09 H 16.45 -9.11 H 14.38 -13.72 C:24 22.43 -11.41 C:25 24.31 -9.75 C:23 17.11 -7.40 C:20 14.29 -14.84 C:22 16.72 -13.14 O 11.27 -8.35 O 10.19 -11.80 O 13.04 -15.48 C:21 11.46 -9.75 C:18 21.92 -8.90 C:8 13.78 -9.27 C:17 20.50 -9.27 C:16 19.52 -8.17 C:9 15.23 -9.27 C:13 18.49 -11.03 C:12 17.63 -12.21 C:4 11.68 -13.86 C:1 15.23 -12.78 C:19 22.88 -10.03 C:5 11.46 -12.43 C:7 12.76 -10.29 C:15 18.07 -8.47 C:3 13.12 -14.08 C:14 17.63 -9.85 C:11 16.24 -11.80 C:6 12.76 -11.80 C:10 16.24 -10.29 C:2 13.78 -12.78 28 1 -2 30 2 -2 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 16 1 14 23 2 15 18 1 15 25 2 16 17 1 17 26 1 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', '32 34 H 17.04 -9.22 H 12.04 -11.09 H 16.45 -9.11 H 14.38 -13.72 C 22.43 -11.41 C 24.31 -9.75 C 17.11 -7.40 C 14.29 -14.84 C 16.72 -13.14 O 11.27 -8.35 O 10.19 -11.80 O 13.04 -15.48 C 11.46 -9.75 C 21.92 -8.90 C 13.78 -9.27 C 20.50 -9.27 C 19.52 -8.17 C 15.23 -9.27 C 18.49 -11.03 C 17.63 -12.21 C 11.68 -13.86 C 15.23 -12.78 C 22.88 -10.03 C 11.46 -12.43 C 12.76 -10.29 C 18.07 -8.47 C 13.12 -14.08 C 17.63 -9.85 C 16.24 -11.80 C 12.76 -11.80 C 16.24 -10.29 C 13.78 -12.78 28 1 -2 30 2 -2 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 16 1 14 23 2 15 18 1 15 25 2 16 17 1 17 26 1 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', '32 34 H 17.04 -9.22 H 12.04 -11.09 H 16.45 -9.11 H 14.38 -13.72 C:18 22.43 -11.41 C:26 24.31 -9.75 C:19 17.11 -7.40 C:26 14.29 -14.84 C:24 16.72 -13.14 O 11.27 -8.35 O 10.19 -11.80 O 13.04 -15.48 C:195 11.46 -9.75 C:125 21.92 -8.90 C:160 13.78 -9.27 C:26 20.50 -9.27 C:37 19.52 -8.17 C:31 15.23 -9.27 C:27 18.49 -11.03 C:46 17.63 -12.21 C:55 11.68 -13.86 C:42 15.23 -12.78 C:132 22.88 -10.03 C:217 11.46 -12.43 C:142 12.76 -10.29 C:32 18.07 -8.47 C:77 13.12 -14.08 C:52 17.63 -9.85 C:45 16.24 -11.80 C:49 12.76 -11.80 C:43 16.24 -10.29 C:50 13.78 -12.78 28 1 -2 30 2 -2 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 16 1 14 23 2 15 18 1 15 25 2 16 17 1 17 26 1 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', 'C25H38O3', 386.297, 'C', 'tt04_6015_5', 3931, '', '', '1', 47, NULL, NULL),
(15616, '', 'ophiobolin C', 'Terpenoids', 'Sesterterpenoids', 'Ophiobolanes', '[H][C@:14]2([C@@H:15]([CH3:23])[CH2:16][CH2:17][CH:18]=[C:19]([CH3:24])[CH3:25])[CH2:13][CH2:12][C@:11]3([CH3:22])[CH2:1][C@:2]1([H])[C@:3]([CH3:20])(O)[CH2:4][C:5](=O)[C@:6]1([H])[C:7]([CH:21]=O)=[CH:8][CH2:9][C@@:10]23[H]', '[H][C@]2([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@]1([H])[C@](C)(O)CC(=O)[C@]1([H])C(C=O)=CC[C@@]23[H]', '[H][C@:45]2([C@@H:33]([CH3:17])[CH2:37][CH2:26][CH:125]=[C:131]([CH3:18])[CH3:26])[CH2:23][CH2:43][C@:44]3([CH3:19])[CH2:36][C@:51]1([H])[C@:77]([CH3:26])(O)[CH2:55][C:217](=O)[C@:49]1([H])[C:142]([CH:196]=O)=[CH:164][CH2:25][C@@:54]23[H]', '32 34 H 17.05 -9.28 H 12.05 -11.10 H 16.46 -9.12 H 14.39 -13.73 C:24 22.45 -11.42 C:25 24.33 -9.76 C:23 17.12 -7.41 C:20 14.30 -14.85 C:22 16.73 -13.15 O 11.28 -8.36 O 10.20 -11.81 O 13.05 -15.49 C:21 11.47 -9.76 C:18 21.94 -8.91 C:8 13.79 -9.28 C:17 20.52 -9.28 C:16 19.54 -8.18 C:9 15.24 -9.28 C:13 18.50 -11.04 C:12 17.64 -12.22 C:4 11.69 -13.87 C:1 15.24 -12.79 C:19 22.90 -10.04 C:5 11.47 -12.44 C:7 12.77 -10.30 C:15 18.08 -8.48 C:3 13.13 -14.09 C:14 17.64 -9.86 C:11 16.25 -11.81 C:6 12.77 -11.81 C:10 16.25 -10.30 C:2 13.79 -12.79 28 1 -2 30 2 -1 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 16 1 14 23 2 15 18 1 15 25 2 16 17 1 17 26 1 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', '32 34 H 17.05 -9.28 H 12.05 -11.10 H 16.46 -9.12 H 14.39 -13.73 C 22.45 -11.42 C 24.33 -9.76 C 17.12 -7.41 C 14.30 -14.85 C 16.73 -13.15 O 11.28 -8.36 O 10.20 -11.81 O 13.05 -15.49 C 11.47 -9.76 C 21.94 -8.91 C 13.79 -9.28 C 20.52 -9.28 C 19.54 -8.18 C 15.24 -9.28 C 18.50 -11.04 C 17.64 -12.22 C 11.69 -13.87 C 15.24 -12.79 C 22.90 -10.04 C 11.47 -12.44 C 12.77 -10.30 C 18.08 -8.48 C 13.13 -14.09 C 17.64 -9.86 C 16.25 -11.81 C 12.77 -11.81 C 16.25 -10.30 C 13.79 -12.79 28 1 -2 30 2 -1 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 16 1 14 23 2 15 18 1 15 25 2 16 17 1 17 26 1 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', '32 34 H 17.05 -9.28 H 12.05 -11.10 H 16.46 -9.12 H 14.39 -13.73 C:18 22.45 -11.42 C:26 24.33 -9.76 C:17 17.12 -7.41 C:26 14.30 -14.85 C:19 16.73 -13.15 O 11.28 -8.36 O 10.20 -11.81 O 13.05 -15.49 C:196 11.47 -9.76 C:125 21.94 -8.91 C:164 13.79 -9.28 C:26 20.52 -9.28 C:37 19.54 -8.18 C:25 15.24 -9.28 C:23 18.50 -11.04 C:43 17.64 -12.22 C:55 11.69 -13.87 C:36 15.24 -12.79 C:131 22.90 -10.04 C:217 11.47 -12.44 C:142 12.77 -10.30 C:33 18.08 -8.48 C:77 13.13 -14.09 C:45 17.64 -9.86 C:44 16.25 -11.81 C:49 12.77 -11.81 C:54 16.25 -10.30 C:51 13.79 -12.79 28 1 -2 30 2 -1 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 16 1 14 23 2 15 18 1 15 25 2 16 17 1 17 26 1 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', 'C25H38O3', 386.297, 'C', 'tt04_6015_6', 3931, '', '', '1', 47, NULL, NULL),
(15617, '', '6-epiophiobolin  K', 'Terpenoids', 'Sesterterpenoids', 'Ophiobolanes', '[H][C@:14]2([C@@H:15]([CH3:23])[CH:16]=[CH:17][CH:18]=[C:19]([CH3:25])[CH3:24])[CH2:13][CH2:12][C@:11]3([CH3:22])[CH2:1][C@:2]1([H])[C@:3]([CH3:20])(O)[CH2:4][C:5](=O)[C@@:6]1([H])[C:7]([CH:21]=O)=[CH:8][CH2:9][C@@:10]23[H]', '[H][C@]2([C@@H](C)C=CC=C(C)C)CC[C@]3(C)C[C@]1([H])[C@](C)(O)CC(=O)[C@@]1([H])C(C=O)=CC[C@@]23[H]', '[H][C@:52]2([C@@H:33]([CH3:21])[CH:136]=[CH:124][CH:120]=[C:136]([CH3:27])[CH3:18])[CH2:28][CH2:46][C@:45]3([CH3:23])[CH2:41][C@:50]1([H])[C@:77]([CH3:26])(O)[CH2:55][C:217](=O)[C@@:49]1([H])[C:141]([CH:195]=O)=[CH:161][CH2:31][C@@:44]23[H]', '32 34 H 17.95 -9.23 H 12.92 -11.06 H 17.35 -9.07 H 15.27 -13.71 C:25 21.98 -12.82 C:24 23.46 -10.88 C:23 18.02 -7.35 C:20 15.18 -14.83 C:22 17.63 -13.12 O 12.14 -8.30 O 11.06 -11.78 O 13.92 -15.48 C:21 12.33 -9.71 C:17 21.44 -9.23 C:18 21.04 -10.58 C:16 20.45 -8.12 C:8 14.67 -9.23 C:9 16.13 -9.23 C:13 19.41 -11.00 C:12 18.54 -12.19 C:4 12.56 -13.85 C:1 16.13 -12.76 C:19 22.16 -11.42 C:5 12.33 -12.41 C:7 13.64 -10.26 C:15 18.98 -8.43 C:3 14.00 -14.07 C:14 18.54 -9.81 C:11 17.14 -11.78 C:6 13.64 -11.78 C:10 17.14 -10.26 C:2 14.67 -12.76 28 1 -2 30 2 -2 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 15 1 14 16 2 15 23 2 16 26 1 17 18 1 17 25 2 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', '32 34 H 17.95 -9.23 H 12.92 -11.06 H 17.35 -9.07 H 15.27 -13.71 C 21.98 -12.82 C 23.46 -10.88 C 18.02 -7.35 C 15.18 -14.83 C 17.63 -13.12 O 12.14 -8.30 O 11.06 -11.78 O 13.92 -15.48 C 12.33 -9.71 C 21.44 -9.23 C 21.04 -10.58 C 20.45 -8.12 C 14.67 -9.23 C 16.13 -9.23 C 19.41 -11.00 C 18.54 -12.19 C 12.56 -13.85 C 16.13 -12.76 C 22.16 -11.42 C 12.33 -12.41 C 13.64 -10.26 C 18.98 -8.43 C 14.00 -14.07 C 18.54 -9.81 C 17.14 -11.78 C 13.64 -11.78 C 17.14 -10.26 C 14.67 -12.76 28 1 -2 30 2 -2 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 15 1 14 16 2 15 23 2 16 26 1 17 18 1 17 25 2 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', '32 34 H 17.95 -9.23 H 12.92 -11.06 H 17.35 -9.07 H 15.27 -13.71 C:27 21.98 -12.82 C:18 23.46 -10.88 C:21 18.02 -7.35 C:26 15.18 -14.83 C:23 17.63 -13.12 O 12.14 -8.30 O 11.06 -11.78 O 13.92 -15.48 C:195 12.33 -9.71 C:124 21.44 -9.23 C:120 21.04 -10.58 C:136 20.45 -8.12 C:161 14.67 -9.23 C:31 16.13 -9.23 C:28 19.41 -11.00 C:46 18.54 -12.19 C:55 12.56 -13.85 C:41 16.13 -12.76 C:136 22.16 -11.42 C:217 12.33 -12.41 C:141 13.64 -10.26 C:33 18.98 -8.43 C:77 14.00 -14.07 C:52 18.54 -9.81 C:45 17.14 -11.78 C:49 13.64 -11.78 C:44 17.14 -10.26 C:50 14.67 -12.76 28 1 -2 30 2 -2 31 3 -2 32 4 -1 5 23 1 6 23 1 26 7 -1 27 8 -1 29 9 -1 10 13 2 11 24 2 27 12 -2 13 25 1 14 15 1 14 16 2 15 23 2 16 26 1 17 18 1 17 25 2 18 31 1 19 20 1 19 28 1 20 29 1 21 24 1 21 27 1 22 29 1 22 32 1 24 30 1 25 30 1 26 28 1 27 32 1 28 31 1 29 31 1 30 32 1', 'C25H36O3', 384.297, 'C', 'tt04_6015_7', 3931, '', '', '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
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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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(15632, 'Capsianoside XVII', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:1]=[CH:2][C@:3]([CH3:20])([CH2:4][CH2:5][CH:6]=[C:7]([CH3:19])[CH2:8][CH2:9][CH:10](O)[C:11](=[CH2:18])[CH2:12][CH2:13][CH:14]=[C:15]([CH3:16])[CH2:17]O[C@@H:201]3O[C@H:205]([CH2:206]O[C@@H:401]1O[C@@H:405]([CH3:406])[C@H:404](O)[C@@H:403](O)[C@H:402]1O)[C@@H:204](O[C@@H:301]2O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]2O)[C@H:203](O)[C@H:202]3O)O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O', 'C=C[C@](C)(CCC=C(C)CCC(O)C(=C)CCC=C(C)CO[C@@H]3O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O', 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(15635, 'Phorbasin G', '', 'Terpenoids', 'Diterpenoids', 'Prenylbisabolanes', '[CH3:17][C:15]([CH3:16])=[CH:14][CH2:13][CH2:12][CH:11]([CH3:18])[CH:10]=[CH:9][CH:8]=[C:7]([CH3:19])[C@@H:6]1[CH2:5][CH2:4][C@@H:3]([C:20](=O)N[CH2:101][CH2:102]S(=O)(=O)O)[CH2:2][CH2:1]1', 'CC(C)=CCCC(C)C=CC=C(C)[C@@H]1CC[C@@H](C(=O)NCCS(=O)(=O)O)CC1', '[CH3:18][C:132]([CH3:26])=[CH:126][CH2:27][CH2:39][CH:38]([CH3:21])[CH:139]=[CH:127][CH:125]=[C:141]([CH3:15])[C@@H:48]1[CH2:32][CH2:31][C@@H:46]([C:179](=O)N[CH2:37][CH2:51]S(=O)(=O)O)[CH2:31][CH2:32]1', '28 28 C:17 25.76 -9.30 C:16 26.97 -11.40 C:19 16.05 -9.30 C:18 20.90 -9.30 O 11.20 -14.90 O 7.57 -8.60 O 9.99 -8.60 O 8.78 -7.90 C:9 18.47 -10.70 C:8 17.26 -11.40 C:10 19.68 -11.40 C:14 24.54 -11.40 C:13 23.33 -10.70 C:101 9.99 -11.40 C:12 22.12 -11.40 C:5 14.83 -12.80 C:1 13.62 -10.70 C:4 13.62 -13.50 C:2 12.41 -11.40 C:102 8.78 -10.70 N 9.99 -12.80 C:15 25.76 -10.70 C:7 16.05 -10.70 C:20 11.20 -13.50 C:11 20.90 -10.70 C:6 14.83 -11.40 C:3 12.41 -12.80 S 8.78 -9.30 1 22 1 2 22 1 3 23 1 4 25 1 5 24 2 6 28 2 7 28 2 8 28 1 9 10 1 9 11 2 10 23 2 11 25 1 12 13 1 12 22 2 13 15 1 14 20 1 14 21 1 15 25 1 16 18 1 16 26 1 17 19 1 17 26 1 18 27 1 19 27 1 20 28 1 21 24 1 26 23 -2 27 24 -1', '28 28 C 25.76 -9.30 C 26.97 -11.40 C 16.05 -9.30 C 20.90 -9.30 O 11.20 -14.90 O 7.57 -8.60 O 9.99 -8.60 O 8.78 -7.90 C 18.47 -10.70 C 17.26 -11.40 C 19.68 -11.40 C 24.54 -11.40 C 23.33 -10.70 C 9.99 -11.40 C 22.12 -11.40 C 14.83 -12.80 C 13.62 -10.70 C 13.62 -13.50 C 12.41 -11.40 C 8.78 -10.70 N 9.99 -12.80 C 25.76 -10.70 C 16.05 -10.70 C 11.20 -13.50 C 20.90 -10.70 C 14.83 -11.40 C 12.41 -12.80 S 8.78 -9.30 1 22 1 2 22 1 3 23 1 4 25 1 5 24 2 6 28 2 7 28 2 8 28 1 9 10 1 9 11 2 10 23 2 11 25 1 12 13 1 12 22 2 13 15 1 14 20 1 14 21 1 15 25 1 16 18 1 16 26 1 17 19 1 17 26 1 18 27 1 19 27 1 20 28 1 21 24 1 26 23 -2 27 24 -1', '28 28 C:18 25.76 -9.30 C:26 26.97 -11.40 C:15 16.05 -9.30 C:21 20.90 -9.30 O 11.20 -14.90 O 7.57 -8.60 O 9.99 -8.60 O 8.78 -7.90 C:127 18.47 -10.70 C:125 17.26 -11.40 C:139 19.68 -11.40 C:126 24.54 -11.40 C:27 23.33 -10.70 C:37 9.99 -11.40 C:39 22.12 -11.40 C:32 14.83 -12.80 C:32 13.62 -10.70 C:31 13.62 -13.50 C:31 12.41 -11.40 C:51 8.78 -10.70 N 9.99 -12.80 C:132 25.76 -10.70 C:141 16.05 -10.70 C:179 11.20 -13.50 C:38 20.90 -10.70 C:48 14.83 -11.40 C:46 12.41 -12.80 S 8.78 -9.30 1 22 1 2 22 1 3 23 1 4 25 1 5 24 2 6 28 2 7 28 2 8 28 1 9 10 1 9 11 2 10 23 2 11 25 1 12 13 1 12 22 2 13 15 1 14 20 1 14 21 1 15 25 1 16 18 1 16 26 1 17 19 1 17 26 1 18 27 1 19 27 1 20 28 1 21 24 1 26 23 -2 27 24 -1', 'C22H37NO4S', 411.306, 'M', 'cpb08_1198_1', 3935, '', '', '1', 47, NULL, NULL),
(15636, 'Phorbasin I', '', 'Terpenoids', 'Diterpenoids', 'Prenylbisabolanes', '[CH3:18][C:11]([CH:10]=[CH:9][CH:8]=[C:7]([CH3:19])[C@H:6]1[CH2:1][CH2:2][C@H:3]([C:20](=O)O)[CH2:4][CH2:5]1)=[CH:12][CH2:13][CH2:14][CH:15]([CH3:16])[CH3:17]', 'CC(C=CC=C(C)[C@H]1CC[C@H](C(=O)O)CC1)=CCCC(C)C', '[CH3:13][C:135]([CH:137]=[CH:124][CH:125]=[C:143]([CH3:15])[C@H:48]1[CH2:32][CH2:31][C@H:45]([C:180](=O)O)[CH2:31][CH2:32]1)=[CH:133][CH2:27][CH2:40][CH:29]([CH3:23])[CH3:23]', '22 22 C:18 19.67 -8.63 C:19 14.82 -8.63 C:16 25.74 -10.73 C:17 24.53 -8.63 O 9.97 -14.23 O 8.76 -12.13 C:9 17.24 -10.03 C:10 18.45 -10.73 C:8 16.03 -10.73 C:12 20.89 -10.73 C:13 22.10 -10.03 C:14 23.31 -10.73 C:1 12.39 -10.03 C:5 13.60 -12.13 C:2 11.18 -10.73 C:4 12.39 -12.83 C:11 19.67 -10.03 C:7 14.82 -10.03 C:20 9.97 -12.83 C:15 24.53 -10.03 C:6 13.60 -10.73 C:3 11.18 -12.13 1 17 1 2 18 1 3 20 1 4 20 1 5 19 2 6 19 1 7 8 2 7 9 1 8 17 1 9 18 2 10 11 1 10 17 2 11 12 1 12 20 1 13 15 1 13 21 1 14 16 1 14 21 1 15 22 1 16 22 1 21 18 -2 22 19 -1', '22 22 C 19.67 -8.63 C 14.82 -8.63 C 25.74 -10.73 C 24.53 -8.63 O 9.97 -14.23 O 8.76 -12.13 C 17.24 -10.03 C 18.45 -10.73 C 16.03 -10.73 C 20.89 -10.73 C 22.10 -10.03 C 23.31 -10.73 C 12.39 -10.03 C 13.60 -12.13 C 11.18 -10.73 C 12.39 -12.83 C 19.67 -10.03 C 14.82 -10.03 C 9.97 -12.83 C 24.53 -10.03 C 13.60 -10.73 C 11.18 -12.13 1 17 1 2 18 1 3 20 1 4 20 1 5 19 2 6 19 1 7 8 2 7 9 1 8 17 1 9 18 2 10 11 1 10 17 2 11 12 1 12 20 1 13 15 1 13 21 1 14 16 1 14 21 1 15 22 1 16 22 1 21 18 -2 22 19 -1', '22 22 C:13 19.67 -8.63 C:15 14.82 -8.63 C:23 25.74 -10.73 C:23 24.53 -8.63 O 9.97 -14.23 O 8.76 -12.13 C:124 17.24 -10.03 C:137 18.45 -10.73 C:125 16.03 -10.73 C:133 20.89 -10.73 C:27 22.10 -10.03 C:40 23.31 -10.73 C:32 12.39 -10.03 C:32 13.60 -12.13 C:31 11.18 -10.73 C:31 12.39 -12.83 C:135 19.67 -10.03 C:143 14.82 -10.03 C:180 9.97 -12.83 C:29 24.53 -10.03 C:48 13.60 -10.73 C:45 11.18 -12.13 1 17 1 2 18 1 3 20 1 4 20 1 5 19 2 6 19 1 7 8 2 7 9 1 8 17 1 9 18 2 10 11 1 10 17 2 11 12 1 12 20 1 13 15 1 13 21 1 14 16 1 14 21 1 15 22 1 16 22 1 21 18 -2 22 19 -1', 'C20H32O2', 304.213, 'M', 'cpb08_1198_3', 3935, '', '', '1', 47, NULL, NULL),
(15637, '', '(2E,6Z,10E,12R)-7-[(Acetyloxy)methyl]-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:16][C:15]([CH3:17])=[CH:14][CH2:13][C@@H:12](O)[C:11]([CH3:18])=[CH:10][CH2:9][CH2:8][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O)[CH2:19]O[C:19001]([CH3:19002])=O', 'CC(C)=CC[C@@H](O)C(C)=CCCC(=CCCC(C)=CCO)COC(C)=O', '[CH3:26][C:134]([CH3:18])=[CH:120][CH2:35][C@@H:77](O)[C:138]([CH3:12])=[CH:125][CH2:26][CH2:34][C:133](=[CH:130][CH2:26][CH2:39][C:137]([CH3:16])=[CH:124][CH2:59]O)[CH2:62]O[C:171]([CH3:21])=O', '26 25 C:16 7.54 -13.16 C:17 8.75 -11.06 C:19002 20.89 -8.26 C:20 23.32 -11.06 C:18 13.61 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 12.41 -14.56 C:2 24.53 -13.16 C:14 9.97 -13.16 C:10 14.82 -13.16 C:6 19.68 -13.16 C:1 25.74 -12.46 C:5 20.89 -12.46 C:9 16.03 -12.46 C:13 11.18 -12.46 C:4 22.11 -13.16 C:8 17.26 -13.16 C:19 18.47 -11.06 O 19.68 -10.36 C:15 8.75 -12.46 C:19001 19.68 -8.96 C:3 23.32 -12.46 C:11 13.61 -12.46 C:7 18.47 -12.46 C:12 12.41 -13.16 1 21 1 2 21 1 3 22 1 4 23 1 5 24 1 6 22 2 7 13 1 26 8 -2 9 13 1 9 23 2 10 16 1 10 21 2 11 15 1 11 24 2 12 14 1 12 25 2 14 17 1 15 18 1 16 26 1 17 23 1 18 25 1 19 20 1 19 25 1 20 22 1 24 26 1', '26 25 C 7.54 -13.16 C 8.75 -11.06 C 20.89 -8.26 C 23.32 -11.06 C 13.61 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 12.41 -14.56 C 24.53 -13.16 C 9.97 -13.16 C 14.82 -13.16 C 19.68 -13.16 C 25.74 -12.46 C 20.89 -12.46 C 16.03 -12.46 C 11.18 -12.46 C 22.11 -13.16 C 17.26 -13.16 C 18.47 -11.06 O 19.68 -10.36 C 8.75 -12.46 C 19.68 -8.96 C 23.32 -12.46 C 13.61 -12.46 C 18.47 -12.46 C 12.41 -13.16 1 21 1 2 21 1 3 22 1 4 23 1 5 24 1 6 22 2 7 13 1 26 8 -2 9 13 1 9 23 2 10 16 1 10 21 2 11 15 1 11 24 2 12 14 1 12 25 2 14 17 1 15 18 1 16 26 1 17 23 1 18 25 1 19 20 1 19 25 1 20 22 1 24 26 1', '26 25 C:26 7.54 -13.16 C:18 8.75 -11.06 C:21 20.89 -8.26 C:16 23.32 -11.06 C:12 13.61 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 12.41 -14.56 C:124 24.53 -13.16 C:120 9.97 -13.16 C:125 14.82 -13.16 C:130 19.68 -13.16 C:59 25.74 -12.46 C:26 20.89 -12.46 C:26 16.03 -12.46 C:35 11.18 -12.46 C:39 22.11 -13.16 C:34 17.26 -13.16 C:62 18.47 -11.06 O 19.68 -10.36 C:134 8.75 -12.46 C:171 19.68 -8.96 C:137 23.32 -12.46 C:138 13.61 -12.46 C:133 18.47 -12.46 C:77 12.41 -13.16 1 21 1 2 21 1 3 22 1 4 23 1 5 24 1 6 22 2 7 13 1 26 8 -2 9 13 1 9 23 2 10 16 1 10 21 2 11 15 1 11 24 2 12 14 1 12 25 2 14 17 1 15 18 1 16 26 1 17 23 1 18 25 1 19 20 1 19 25 1 20 22 1 24 26 1', 'C22H36O4', 364.233, 'C', 'hca08_1934_1', 3936, '', '', '1', 47, NULL, NULL),
(15638, '', '(2E,6Z,10E,12R)-7-[ (Acetyloxy)methyl]-12-hydroxy-3,11,15-trimethylhexadeca-2,6,10,14-tetraenal', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:17][C:15]([CH3:16])=[CH:14][CH2:13][C@@H:12](O)[C:11]([CH3:18])=[CH:10][CH2:9][CH2:8][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH:1]=O)[CH2:19]O[C:19001]([CH3:19002])=O', 'CC(C)=CC[C@@H](O)C(C)=CCCC(=CCCC(C)=CC=O)COC(C)=O', '[CH3:18][C:135]([CH3:26])=[CH:120][CH2:35][C@@H:77](O)[C:138]([CH3:12])=[CH:125][CH2:26][CH2:35][C:135](=[CH:129][CH2:26][CH2:41][C:163]([CH3:18])=[CH:128][CH:191]=O)[CH2:62]O[C:171]([CH3:21])=O', '26 25 C:17 8.75 -11.06 C:16 7.54 -13.16 C:19002 20.89 -8.26 C:20 23.32 -11.06 C:18 13.61 -11.06 O 26.95 -13.16 O 18.47 -8.26 O 12.41 -14.56 C:1 25.74 -12.46 C:2 24.53 -13.16 C:14 9.97 -13.16 C:10 14.82 -13.16 C:6 19.68 -13.16 C:9 16.03 -12.46 C:5 20.89 -12.46 C:13 11.18 -12.46 C:4 22.11 -13.16 C:8 17.26 -13.16 C:19 18.47 -11.06 O 19.68 -10.36 C:15 8.75 -12.46 C:19001 19.68 -8.96 C:3 23.32 -12.46 C:11 13.61 -12.46 C:7 18.47 -12.46 C:12 12.41 -13.16 1 21 1 2 21 1 3 22 1 4 23 1 5 24 1 6 9 2 7 22 2 26 8 -2 9 10 1 10 23 2 11 16 1 11 21 2 12 14 1 12 24 2 13 15 1 13 25 2 14 18 1 15 17 1 16 26 1 17 23 1 18 25 1 19 20 1 19 25 1 20 22 1 24 26 1', '26 25 C 8.75 -11.06 C 7.54 -13.16 C 20.89 -8.26 C 23.32 -11.06 C 13.61 -11.06 O 26.95 -13.16 O 18.47 -8.26 O 12.41 -14.56 C 25.74 -12.46 C 24.53 -13.16 C 9.97 -13.16 C 14.82 -13.16 C 19.68 -13.16 C 16.03 -12.46 C 20.89 -12.46 C 11.18 -12.46 C 22.11 -13.16 C 17.26 -13.16 C 18.47 -11.06 O 19.68 -10.36 C 8.75 -12.46 C 19.68 -8.96 C 23.32 -12.46 C 13.61 -12.46 C 18.47 -12.46 C 12.41 -13.16 1 21 1 2 21 1 3 22 1 4 23 1 5 24 1 6 9 2 7 22 2 26 8 -2 9 10 1 10 23 2 11 16 1 11 21 2 12 14 1 12 24 2 13 15 1 13 25 2 14 18 1 15 17 1 16 26 1 17 23 1 18 25 1 19 20 1 19 25 1 20 22 1 24 26 1', '26 25 C:18 8.75 -11.06 C:26 7.54 -13.16 C:21 20.89 -8.26 C:18 23.32 -11.06 C:12 13.61 -11.06 O 26.95 -13.16 O 18.47 -8.26 O 12.41 -14.56 C:191 25.74 -12.46 C:128 24.53 -13.16 C:120 9.97 -13.16 C:125 14.82 -13.16 C:129 19.68 -13.16 C:26 16.03 -12.46 C:26 20.89 -12.46 C:35 11.18 -12.46 C:41 22.11 -13.16 C:35 17.26 -13.16 C:62 18.47 -11.06 O 19.68 -10.36 C:135 8.75 -12.46 C:171 19.68 -8.96 C:163 23.32 -12.46 C:138 13.61 -12.46 C:135 18.47 -12.46 C:77 12.41 -13.16 1 21 1 2 21 1 3 22 1 4 23 1 5 24 1 6 9 2 7 22 2 26 8 -2 9 10 1 10 23 2 11 16 1 11 21 2 12 14 1 12 24 2 13 15 1 13 25 2 14 18 1 15 17 1 16 26 1 17 23 1 18 25 1 19 20 1 19 25 1 20 22 1 24 26 1', 'C22H34O4', 362.233, 'C', 'hca08_1934_2', 3936, '', '', '1', 47, NULL, NULL),
(15639, '', '(2E,6Z,12S,13E)-7-[(Acetyloxy)methyl]-3,11,15-trimethylhexadeca-2,6,13-triene-1,12,15-triol', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:19002][C:19001](=O)O[CH2:19][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O)[CH2:8][CH2:9][CH2:10][CH:11]([CH3:18])[C@H:12](O)[CH:13]=[CH:14][C:15]([CH3:16])([CH3:17])O', 'CC(=O)OCC(=CCCC(C)=CCO)CCCC(C)[C@H](O)C=CC(C)(C)O', '[CH3:21][C:171](=O)O[CH2:62][C:134](=[CH:130][CH2:26][CH2:39][C:138]([CH3:16])=[CH:124][CH2:59]O)[CH2:35][CH2:25][CH2:32][CH:39]([CH3:15])[C@H:76](O)[CH:128]=[CH:140][C:71]([CH3:30])([CH3:30])O', '27 26 C:19002 20.89 -8.26 C:20 23.32 -11.06 C:18 13.61 -11.06 C:16 7.54 -13.16 C:17 8.75 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 12.41 -14.56 O 7.54 -11.76 C:13 11.18 -12.46 C:14 9.97 -13.16 C:2 24.53 -13.16 C:6 19.68 -13.16 C:1 25.74 -12.46 C:5 20.89 -12.46 C:9 16.03 -12.46 C:4 22.11 -13.16 C:8 17.26 -13.16 C:10 14.82 -13.16 C:19 18.47 -11.06 O 19.68 -10.36 C:19001 19.68 -8.96 C:3 23.32 -12.46 C:7 18.47 -12.46 C:11 13.61 -12.46 C:12 12.41 -13.16 C:15 8.75 -12.46 1 22 1 2 23 1 3 25 1 4 27 1 5 27 1 6 22 2 7 14 1 26 8 -2 9 27 1 10 11 2 10 26 1 11 27 1 12 14 1 12 23 2 13 15 1 13 24 2 15 17 1 16 18 1 16 19 1 17 23 1 18 24 1 19 25 1 20 21 1 20 24 1 21 22 1 25 26 1', '27 26 C 20.89 -8.26 C 23.32 -11.06 C 13.61 -11.06 C 7.54 -13.16 C 8.75 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 12.41 -14.56 O 7.54 -11.76 C 11.18 -12.46 C 9.97 -13.16 C 24.53 -13.16 C 19.68 -13.16 C 25.74 -12.46 C 20.89 -12.46 C 16.03 -12.46 C 22.11 -13.16 C 17.26 -13.16 C 14.82 -13.16 C 18.47 -11.06 O 19.68 -10.36 C 19.68 -8.96 C 23.32 -12.46 C 18.47 -12.46 C 13.61 -12.46 C 12.41 -13.16 C 8.75 -12.46 1 22 1 2 23 1 3 25 1 4 27 1 5 27 1 6 22 2 7 14 1 26 8 -2 9 27 1 10 11 2 10 26 1 11 27 1 12 14 1 12 23 2 13 15 1 13 24 2 15 17 1 16 18 1 16 19 1 17 23 1 18 24 1 19 25 1 20 21 1 20 24 1 21 22 1 25 26 1', '27 26 C:21 20.89 -8.26 C:16 23.32 -11.06 C:15 13.61 -11.06 C:30 7.54 -13.16 C:30 8.75 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 12.41 -14.56 O 7.54 -11.76 C:128 11.18 -12.46 C:140 9.97 -13.16 C:124 24.53 -13.16 C:130 19.68 -13.16 C:59 25.74 -12.46 C:26 20.89 -12.46 C:25 16.03 -12.46 C:39 22.11 -13.16 C:35 17.26 -13.16 C:32 14.82 -13.16 C:62 18.47 -11.06 O 19.68 -10.36 C:171 19.68 -8.96 C:138 23.32 -12.46 C:134 18.47 -12.46 C:39 13.61 -12.46 C:76 12.41 -13.16 C:71 8.75 -12.46 1 22 1 2 23 1 3 25 1 4 27 1 5 27 1 6 22 2 7 14 1 26 8 -2 9 27 1 10 11 2 10 26 1 11 27 1 12 14 1 12 23 2 13 15 1 13 24 2 15 17 1 16 18 1 16 19 1 17 23 1 18 24 1 19 25 1 20 21 1 20 24 1 21 22 1 25 26 1', 'C22H38O5', 382.232, 'C', 'hca08_1934_3', 3936, '', '', '1', 47, NULL, NULL),
(15640, '', '(2E,6Z,12R,14S)-7-[ (Acetyloxy)methyl]-3,11,15-trimethylhexadeca-2,6,15-triene-1,12,14-triol', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:17]=[C:15]([CH3:16])[C@@H:14](O)[CH2:13][C@@H:12](O)[CH:11]([CH3:18])[CH2:10][CH2:9][CH2:8][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O)[CH2:19]O[C:19001]([CH3:19002])=O', 'C=C(C)[C@@H](O)C[C@@H](O)C(C)CCCC(=CCCC(C)=CCO)COC(C)=O', '[CH2:111]=[C:148]([CH3:18])[C@@H:77](O)[CH2:37][C@@H:73](O)[CH:39]([CH3:15])[CH2:31][CH2:25][CH2:35][C:134](=[CH:130][CH2:26][CH2:39][C:138]([CH3:16])=[CH:124][CH2:59]O)[CH2:62]O[C:171]([CH3:21])=O', '27 26 C:17 8.75 -11.06 C:16 7.54 -13.16 C:19002 20.89 -8.26 C:20 23.32 -11.06 C:18 13.61 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 9.98 -14.56 O 12.41 -14.56 C:2 24.53 -13.16 C:6 19.68 -13.16 C:1 25.74 -12.46 C:5 20.89 -12.46 C:9 16.03 -12.46 C:4 22.11 -13.16 C:8 17.26 -13.16 C:10 14.82 -13.16 C:19 18.47 -11.06 C:13 11.18 -12.46 O 19.68 -10.36 C:15 8.75 -12.46 C:19001 19.68 -8.96 C:3 23.32 -12.46 C:7 18.47 -12.46 C:11 13.61 -12.46 C:14 9.98 -13.16 C:12 12.41 -13.16 1 21 2 2 21 1 3 22 1 4 23 1 5 25 1 6 22 2 7 12 1 26 8 -2 27 9 -2 10 12 1 10 23 2 11 13 1 11 24 2 13 15 1 14 16 1 14 17 1 15 23 1 16 24 1 17 25 1 18 20 1 18 24 1 19 26 1 19 27 1 20 22 1 21 26 1 25 27 1', '27 26 C 8.75 -11.06 C 7.54 -13.16 C 20.89 -8.26 C 23.32 -11.06 C 13.61 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 9.98 -14.56 O 12.41 -14.56 C 24.53 -13.16 C 19.68 -13.16 C 25.74 -12.46 C 20.89 -12.46 C 16.03 -12.46 C 22.11 -13.16 C 17.26 -13.16 C 14.82 -13.16 C 18.47 -11.06 C 11.18 -12.46 O 19.68 -10.36 C 8.75 -12.46 C 19.68 -8.96 C 23.32 -12.46 C 18.47 -12.46 C 13.61 -12.46 C 9.98 -13.16 C 12.41 -13.16 1 21 2 2 21 1 3 22 1 4 23 1 5 25 1 6 22 2 7 12 1 26 8 -2 27 9 -2 10 12 1 10 23 2 11 13 1 11 24 2 13 15 1 14 16 1 14 17 1 15 23 1 16 24 1 17 25 1 18 20 1 18 24 1 19 26 1 19 27 1 20 22 1 21 26 1 25 27 1', '27 26 C:111 8.75 -11.06 C:18 7.54 -13.16 C:21 20.89 -8.26 C:16 23.32 -11.06 C:15 13.61 -11.06 O 18.47 -8.26 O 26.95 -13.16 O 9.98 -14.56 O 12.41 -14.56 C:124 24.53 -13.16 C:130 19.68 -13.16 C:59 25.74 -12.46 C:26 20.89 -12.46 C:25 16.03 -12.46 C:39 22.11 -13.16 C:35 17.26 -13.16 C:31 14.82 -13.16 C:62 18.47 -11.06 C:37 11.18 -12.46 O 19.68 -10.36 C:148 8.75 -12.46 C:171 19.68 -8.96 C:138 23.32 -12.46 C:134 18.47 -12.46 C:39 13.61 -12.46 C:77 9.98 -13.16 C:73 12.41 -13.16 1 21 2 2 21 1 3 22 1 4 23 1 5 25 1 6 22 2 7 12 1 26 8 -2 27 9 -2 10 12 1 10 23 2 11 13 1 11 24 2 13 15 1 14 16 1 14 17 1 15 23 1 16 24 1 17 25 1 18 20 1 18 24 1 19 26 1 19 27 1 20 22 1 21 26 1 25 27 1', 'C22H38O5', 382.232, 'C', 'hca08_1934_4', 3936, '', '', '1', 47, NULL, NULL),
(15641, '', '(3R,5S)-5-{(1R,5Z,9E)-5-[(Acetyloxy)methyl]-11-hydroxy-1,9-dimethylundeca-5,9-dien-1-yl}tetrahydro-2,2-dimethylfuran-3-ol', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[H][C@:12]1([C@@H:11]([CH3:18])[CH2:10][CH2:9][CH2:8][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O)[CH2:19]O[C:19001]([CH3:19002])=O)[CH2:13][C@H:14](O)[C@:15]([CH3:17])([CH3:16])O1', '[H][C@]1([C@@H](C)CCCC(=CCCC(C)=CCO)COC(C)=O)C[C@H](O)[C@](C)(C)O1', '[H][C@:80]1([C@@H:38]([CH3:14])[CH2:33][CH2:25][CH2:35][C:134](=[CH:130][CH2:26][CH2:39][C:138]([CH3:16])=[CH:124][CH2:59]O)[CH2:62]O[C:171]([CH3:21])=O)[CH2:37][C@H:78](O)[C@:82]([CH3:28])([CH3:21])O1', '28 28 H 12.52 -12.76 C:19002 20.23 -7.42 C:20 22.69 -10.26 C:18 12.85 -10.26 C:17 8.26 -12.06 C:16 8.11 -13.45 O 17.78 -7.42 O 26.37 -12.39 O 9.53 -15.38 C:2 23.92 -12.39 C:6 19.00 -12.39 C:1 25.15 -11.68 C:5 20.23 -11.68 C:9 15.30 -11.68 C:4 21.47 -12.39 C:8 16.55 -12.39 C:10 14.08 -12.39 C:19 17.78 -10.26 C:13 11.49 -13.80 O 19.00 -9.55 O 10.33 -11.82 C:19001 19.00 -8.13 C:3 22.69 -11.68 C:7 17.78 -11.68 C:11 12.85 -11.68 C:14 10.10 -14.10 C:15 9.39 -12.88 C:12 11.63 -12.39 28 1 -2 2 22 1 3 23 1 25 4 -1 27 5 -1 27 6 -2 7 22 2 8 12 1 26 9 -2 10 12 1 10 23 2 11 13 1 11 24 2 13 15 1 14 16 1 14 17 1 15 23 1 16 24 1 17 25 1 18 20 1 18 24 1 19 26 1 19 28 1 20 22 1 21 27 1 21 28 1 25 28 1 26 27 1', '28 28 H 12.52 -12.76 C 20.23 -7.42 C 22.69 -10.26 C 12.85 -10.26 C 8.26 -12.06 C 8.11 -13.45 O 17.78 -7.42 O 26.37 -12.39 O 9.53 -15.38 C 23.92 -12.39 C 19.00 -12.39 C 25.15 -11.68 C 20.23 -11.68 C 15.30 -11.68 C 21.47 -12.39 C 16.55 -12.39 C 14.08 -12.39 C 17.78 -10.26 C 11.49 -13.80 O 19.00 -9.55 O 10.33 -11.82 C 19.00 -8.13 C 22.69 -11.68 C 17.78 -11.68 C 12.85 -11.68 C 10.10 -14.10 C 9.39 -12.88 C 11.63 -12.39 28 1 -2 2 22 1 3 23 1 25 4 -1 27 5 -1 27 6 -2 7 22 2 8 12 1 26 9 -2 10 12 1 10 23 2 11 13 1 11 24 2 13 15 1 14 16 1 14 17 1 15 23 1 16 24 1 17 25 1 18 20 1 18 24 1 19 26 1 19 28 1 20 22 1 21 27 1 21 28 1 25 28 1 26 27 1', '28 28 H 12.52 -12.76 C:21 20.23 -7.42 C:16 22.69 -10.26 C:14 12.85 -10.26 C:28 8.26 -12.06 C:21 8.11 -13.45 O 17.78 -7.42 O 26.37 -12.39 O 9.53 -15.38 C:124 23.92 -12.39 C:130 19.00 -12.39 C:59 25.15 -11.68 C:26 20.23 -11.68 C:25 15.30 -11.68 C:39 21.47 -12.39 C:35 16.55 -12.39 C:33 14.08 -12.39 C:62 17.78 -10.26 C:37 11.49 -13.80 O 19.00 -9.55 O 10.33 -11.82 C:171 19.00 -8.13 C:138 22.69 -11.68 C:134 17.78 -11.68 C:38 12.85 -11.68 C:78 10.10 -14.10 C:82 9.39 -12.88 C:80 11.63 -12.39 28 1 -2 2 22 1 3 23 1 25 4 -1 27 5 -1 27 6 -2 7 22 2 8 12 1 26 9 -2 10 12 1 10 23 2 11 13 1 11 24 2 13 15 1 14 16 1 14 17 1 15 23 1 16 24 1 17 25 1 18 20 1 18 24 1 19 26 1 19 28 1 20 22 1 21 27 1 21 28 1 25 28 1 26 27 1', 'C22H38O5', 382.24, 'C', 'hca08_1934_5', 3936, '', '', '1', 47, NULL, NULL),
(15642, 'Smaditerpenic acid A', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:17][C:15]([CH3:16])=[CH:14][CH2:13][CH2:12][C:11](=[CH:10][CH2:9][CH2:8][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O)[CH2:19]O)[C:18](=O)O', 'CC(C)=CCCC(=CCCC(=CCCC(C)=CCO)CO)C(=O)O', '[CH3:18][C:132]([CH3:26])=[CH:123][CH2:28][CH2:35][C:131](=[CH:144][CH2:29][CH2:35][C:138](=[CH:128][CH2:26][CH2:32][C:139]([CH3:23])=[CH:125][CH2:59]O)[CH2:60]O)[C:172](=O)O', '24 23 C:17 9.37 -9.66 C:16 8.16 -11.76 C:20 23.93 -9.66 O 13.01 -8.96 O 26.36 -13.86 O 20.29 -8.96 O 15.43 -8.96 C:2 25.14 -11.76 C:14 10.58 -11.76 C:6 20.29 -11.76 C:10 15.43 -11.76 C:1 25.14 -13.16 C:19 19.08 -9.66 C:5 21.50 -11.06 C:13 11.79 -11.06 C:9 16.64 -11.06 C:4 22.72 -11.76 C:8 17.87 -11.76 C:12 13.01 -11.76 C:15 9.37 -11.06 C:3 23.93 -11.06 C:18 14.22 -9.66 C:7 19.08 -11.06 C:11 14.22 -11.06 1 20 1 2 20 1 3 21 1 4 22 2 5 12 1 6 13 1 7 22 1 8 12 1 8 21 2 9 15 1 9 20 2 10 14 1 10 23 2 11 16 1 11 24 2 13 23 1 14 17 1 15 19 1 16 18 1 17 21 1 18 23 1 19 24 1 22 24 1', '24 23 C 9.37 -9.66 C 8.16 -11.76 C 23.93 -9.66 O 13.01 -8.96 O 26.36 -13.86 O 20.29 -8.96 O 15.43 -8.96 C 25.14 -11.76 C 10.58 -11.76 C 20.29 -11.76 C 15.43 -11.76 C 25.14 -13.16 C 19.08 -9.66 C 21.50 -11.06 C 11.79 -11.06 C 16.64 -11.06 C 22.72 -11.76 C 17.87 -11.76 C 13.01 -11.76 C 9.37 -11.06 C 23.93 -11.06 C 14.22 -9.66 C 19.08 -11.06 C 14.22 -11.06 1 20 1 2 20 1 3 21 1 4 22 2 5 12 1 6 13 1 7 22 1 8 12 1 8 21 2 9 15 1 9 20 2 10 14 1 10 23 2 11 16 1 11 24 2 13 23 1 14 17 1 15 19 1 16 18 1 17 21 1 18 23 1 19 24 1 22 24 1', '24 23 C:18 9.37 -9.66 C:26 8.16 -11.76 C:23 23.93 -9.66 O 13.01 -8.96 O 26.36 -13.86 O 20.29 -8.96 O 15.43 -8.96 C:125 25.14 -11.76 C:123 10.58 -11.76 C:128 20.29 -11.76 C:144 15.43 -11.76 C:59 25.14 -13.16 C:60 19.08 -9.66 C:26 21.50 -11.06 C:28 11.79 -11.06 C:29 16.64 -11.06 C:32 22.72 -11.76 C:35 17.87 -11.76 C:35 13.01 -11.76 C:132 9.37 -11.06 C:139 23.93 -11.06 C:172 14.22 -9.66 C:138 19.08 -11.06 C:131 14.22 -11.06 1 20 1 2 20 1 3 21 1 4 22 2 5 12 1 6 13 1 7 22 1 8 12 1 8 21 2 9 15 1 9 20 2 10 14 1 10 23 2 11 16 1 11 24 2 13 23 1 14 17 1 15 19 1 16 18 1 17 21 1 18 23 1 19 24 1 22 24 1', 'C20H32O4', 336.212, 'C', 'mrc08_775_1', 3937, '', '', '1', 47, NULL, NULL),
(15643, 'Smaditerpenic acid B', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:1]=[CH:2][C@:3]([CH3:20])(O)[CH2:4][CH2:5][CH:6]=[C:7]([CH2:19]O)[CH2:8][CH2:9][CH:10]=[C:11]([CH2:12][CH2:13][CH:14]=[C:15]([CH3:16])[CH3:17])[C:18](=O)O', 'C=C[C@](C)(O)CCC=C(CO)CCC=C(CCC=C(C)C)C(=O)O', '[CH2:112]=[CH:145][C@:74]([CH3:28])(O)[CH2:42][CH2:22][CH:130]=[C:137]([CH2:60]O)[CH2:35][CH2:29][CH:144]=[C:132]([CH2:35][CH2:28][CH:123]=[C:132]([CH3:26])[CH3:18])[C:172](=O)O', '24 23 C:1 26.36 -12.13 C:16 8.17 -12.83 C:17 9.38 -10.73 C:20 24.64 -10.92 O 13.02 -10.03 O 20.30 -10.03 O 15.44 -10.03 O 23.24 -10.92 C:2 25.15 -12.83 C:14 10.59 -12.83 C:6 20.30 -12.83 C:10 15.44 -12.83 C:19 19.09 -10.73 C:13 11.80 -12.13 C:9 16.65 -12.13 C:5 21.51 -12.13 C:8 17.88 -12.83 C:12 13.02 -12.83 C:4 22.73 -12.83 C:15 9.38 -12.13 C:18 14.23 -10.73 C:7 19.09 -12.13 C:11 14.23 -12.13 C:3 23.94 -12.13 1 9 2 2 20 1 3 20 1 24 4 -2 5 21 2 6 13 1 7 21 1 24 8 -1 9 24 1 10 14 1 10 20 2 11 16 1 11 22 2 12 15 1 12 23 2 13 22 1 14 18 1 15 17 1 16 19 1 17 22 1 18 23 1 19 24 1 21 23 1', '24 23 C 26.36 -12.13 C 8.17 -12.83 C 9.38 -10.73 C 24.64 -10.92 O 13.02 -10.03 O 20.30 -10.03 O 15.44 -10.03 O 23.24 -10.92 C 25.15 -12.83 C 10.59 -12.83 C 20.30 -12.83 C 15.44 -12.83 C 19.09 -10.73 C 11.80 -12.13 C 16.65 -12.13 C 21.51 -12.13 C 17.88 -12.83 C 13.02 -12.83 C 22.73 -12.83 C 9.38 -12.13 C 14.23 -10.73 C 19.09 -12.13 C 14.23 -12.13 C 23.94 -12.13 1 9 2 2 20 1 3 20 1 24 4 -2 5 21 2 6 13 1 7 21 1 24 8 -1 9 24 1 10 14 1 10 20 2 11 16 1 11 22 2 12 15 1 12 23 2 13 22 1 14 18 1 15 17 1 16 19 1 17 22 1 18 23 1 19 24 1 21 23 1', '24 23 C:112 26.36 -12.13 C:26 8.17 -12.83 C:18 9.38 -10.73 C:28 24.64 -10.92 O 13.02 -10.03 O 20.30 -10.03 O 15.44 -10.03 O 23.24 -10.92 C:145 25.15 -12.83 C:123 10.59 -12.83 C:130 20.30 -12.83 C:144 15.44 -12.83 C:60 19.09 -10.73 C:28 11.80 -12.13 C:29 16.65 -12.13 C:22 21.51 -12.13 C:35 17.88 -12.83 C:35 13.02 -12.83 C:42 22.73 -12.83 C:132 9.38 -12.13 C:172 14.23 -10.73 C:137 19.09 -12.13 C:132 14.23 -12.13 C:74 23.94 -12.13 1 9 2 2 20 1 3 20 1 24 4 -2 5 21 2 6 13 1 7 21 1 24 8 -1 9 24 1 10 14 1 10 20 2 11 16 1 11 22 2 12 15 1 12 23 2 13 22 1 14 18 1 15 17 1 16 19 1 17 22 1 18 23 1 19 24 1 21 23 1', 'C20H32O4', 336.212, 'C', 'mrc08_775_2', 3937, '', '', '1', 47, NULL, NULL),
(15644, 'Smaditerpenic acid C', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:14001]=[C:14]([CH2:13][CH2:12][C:11](=[CH:10][CH2:9][CH2:8][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O)[CH2:19]O)[C:18](=O)O)[CH:15]([CH3:16])[CH3:17]', 'C=C(CCC(=CCCC(=CCCC(C)=CCO)CO)C(=O)O)C(C)C', '[CH2:107]=[C:155]([CH2:34][CH2:33][C:132](=[CH:144][CH2:29][CH2:35][C:138](=[CH:128][CH2:26][CH2:32][C:139]([CH3:23])=[CH:125][CH2:59]O)[CH2:60]O)[C:172](=O)O)[CH:34]([CH3:22])[CH3:22]', '25 24 C:14001 10.58 -13.16 C:20 23.94 -9.66 C:16 8.16 -11.76 C:17 9.37 -9.66 O 13.01 -8.96 O 26.36 -13.86 O 20.29 -8.96 O 15.43 -8.96 C:2 25.15 -11.76 C:6 20.29 -11.76 C:10 15.43 -11.76 C:1 25.15 -13.16 C:19 19.08 -9.66 C:5 21.51 -11.06 C:9 16.64 -11.06 C:4 22.73 -11.76 C:13 11.79 -11.06 C:8 17.87 -11.76 C:12 13.01 -11.76 C:3 23.94 -11.06 C:14 10.58 -11.76 C:18 14.22 -9.66 C:7 19.08 -11.06 C:11 14.22 -11.06 C:15 9.37 -11.06 1 21 2 2 20 1 3 25 1 4 25 1 5 22 2 6 12 1 7 13 1 8 22 1 9 12 1 9 20 2 10 14 1 10 23 2 11 15 1 11 24 2 13 23 1 14 16 1 15 18 1 16 20 1 17 19 1 17 21 1 18 23 1 19 24 1 21 25 1 22 24 1', '25 24 C 10.58 -13.16 C 23.94 -9.66 C 8.16 -11.76 C 9.37 -9.66 O 13.01 -8.96 O 26.36 -13.86 O 20.29 -8.96 O 15.43 -8.96 C 25.15 -11.76 C 20.29 -11.76 C 15.43 -11.76 C 25.15 -13.16 C 19.08 -9.66 C 21.51 -11.06 C 16.64 -11.06 C 22.73 -11.76 C 11.79 -11.06 C 17.87 -11.76 C 13.01 -11.76 C 23.94 -11.06 C 10.58 -11.76 C 14.22 -9.66 C 19.08 -11.06 C 14.22 -11.06 C 9.37 -11.06 1 21 2 2 20 1 3 25 1 4 25 1 5 22 2 6 12 1 7 13 1 8 22 1 9 12 1 9 20 2 10 14 1 10 23 2 11 15 1 11 24 2 13 23 1 14 16 1 15 18 1 16 20 1 17 19 1 17 21 1 18 23 1 19 24 1 21 25 1 22 24 1', '25 24 C:107 10.58 -13.16 C:23 23.94 -9.66 C:22 8.16 -11.76 C:22 9.37 -9.66 O 13.01 -8.96 O 26.36 -13.86 O 20.29 -8.96 O 15.43 -8.96 C:125 25.15 -11.76 C:128 20.29 -11.76 C:144 15.43 -11.76 C:59 25.15 -13.16 C:60 19.08 -9.66 C:26 21.51 -11.06 C:29 16.64 -11.06 C:32 22.73 -11.76 C:34 11.79 -11.06 C:35 17.87 -11.76 C:33 13.01 -11.76 C:139 23.94 -11.06 C:155 10.58 -11.76 C:172 14.22 -9.66 C:138 19.08 -11.06 C:132 14.22 -11.06 C:34 9.37 -11.06 1 21 2 2 20 1 3 25 1 4 25 1 5 22 2 6 12 1 7 13 1 8 22 1 9 12 1 9 20 2 10 14 1 10 23 2 11 15 1 11 24 2 13 23 1 14 16 1 15 18 1 16 20 1 17 19 1 17 21 1 18 23 1 19 24 1 21 25 1 22 24 1', 'C21H34O4', 350.222, 'C', 'mrc08_775_3', 3937, '', '', '1', 47, NULL, NULL),
(15645, 'Smaditerpenic acid D', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:1]=[CH:2][C@:3]([CH3:20])(O)[CH2:4][CH2:5][CH:6]=[C:7]([CH2:19]O)[CH2:8][CH2:9][CH:10]=[C:11]([CH2:12][CH2:13][C:14](=[CH2:14001])[CH:15]([CH3:17])[CH3:16])[C:18](=O)O', 'C=C[C@](C)(O)CCC=C(CO)CCC=C(CCC(=C)C(C)C)C(=O)O', '[CH2:112]=[CH:147][C@:74]([CH3:28])(O)[CH2:42][CH2:22][CH:130]=[C:137]([CH2:60]O)[CH2:35][CH2:29][CH:144]=[C:132]([CH2:33][CH2:34][C:155](=[CH2:107])[CH:34]([CH3:22])[CH3:22])[C:172](=O)O', '25 24 C:1 26.37 -11.40 C:14001 10.59 -13.50 C:17 9.38 -10.00 C:16 8.17 -12.10 C:20 24.65 -10.19 O 13.02 -9.30 O 20.30 -9.30 O 15.44 -9.30 O 23.25 -10.19 C:2 25.16 -12.10 C:6 20.30 -12.10 C:10 15.44 -12.10 C:19 19.09 -10.00 C:9 16.65 -11.40 C:5 21.52 -11.40 C:13 11.80 -11.40 C:8 17.88 -12.10 C:12 13.02 -12.10 C:4 22.74 -12.10 C:14 10.59 -12.10 C:18 14.23 -10.00 C:7 19.09 -11.40 C:11 14.23 -11.40 C:15 9.38 -11.40 C:3 23.95 -11.40 1 10 2 2 20 2 3 24 1 4 24 1 25 5 -2 6 21 2 7 13 1 8 21 1 25 9 -1 10 25 1 11 15 1 11 22 2 12 14 1 12 23 2 13 22 1 14 17 1 15 19 1 16 18 1 16 20 1 17 22 1 18 23 1 19 25 1 20 24 1 21 23 1', '25 24 C 26.37 -11.40 C 10.59 -13.50 C 9.38 -10.00 C 8.17 -12.10 C 24.65 -10.19 O 13.02 -9.30 O 20.30 -9.30 O 15.44 -9.30 O 23.25 -10.19 C 25.16 -12.10 C 20.30 -12.10 C 15.44 -12.10 C 19.09 -10.00 C 16.65 -11.40 C 21.52 -11.40 C 11.80 -11.40 C 17.88 -12.10 C 13.02 -12.10 C 22.74 -12.10 C 10.59 -12.10 C 14.23 -10.00 C 19.09 -11.40 C 14.23 -11.40 C 9.38 -11.40 C 23.95 -11.40 1 10 2 2 20 2 3 24 1 4 24 1 25 5 -2 6 21 2 7 13 1 8 21 1 25 9 -1 10 25 1 11 15 1 11 22 2 12 14 1 12 23 2 13 22 1 14 17 1 15 19 1 16 18 1 16 20 1 17 22 1 18 23 1 19 25 1 20 24 1 21 23 1', '25 24 C:112 26.37 -11.40 C:107 10.59 -13.50 C:22 9.38 -10.00 C:22 8.17 -12.10 C:28 24.65 -10.19 O 13.02 -9.30 O 20.30 -9.30 O 15.44 -9.30 O 23.25 -10.19 C:147 25.16 -12.10 C:130 20.30 -12.10 C:144 15.44 -12.10 C:60 19.09 -10.00 C:29 16.65 -11.40 C:22 21.52 -11.40 C:34 11.80 -11.40 C:35 17.88 -12.10 C:33 13.02 -12.10 C:42 22.74 -12.10 C:155 10.59 -12.10 C:172 14.23 -10.00 C:137 19.09 -11.40 C:132 14.23 -11.40 C:34 9.38 -11.40 C:74 23.95 -11.40 1 10 2 2 20 2 3 24 1 4 24 1 25 5 -2 6 21 2 7 13 1 8 21 1 25 9 -1 10 25 1 11 15 1 11 22 2 12 14 1 12 23 2 13 22 1 14 17 1 15 19 1 16 18 1 16 20 1 17 22 1 18 23 1 19 25 1 20 24 1 21 23 1', 'C21H34O4', 350.222, 'C', 'mrc08_775_4', 3937, '', '', '1', 47, NULL, NULL),
(15646, 'Moniliforminol A', '', 'Terpenoids', 'Diterpenoids', 'Cyclophytanes', '[CH3:20][C:3](=O)[CH2:4][CH2:5][CH:6]=[C:7]([CH3:19])[CH2:8][CH2:9][C@H:10]1[C@:15]([CH3:17])([CH3:16])[C@@H:14](O)[CH2:13][CH2:12][C@:11]1([CH3:18])O', 'CC(=O)CCC=C(C)CC[C@H]1[C@](C)(C)[C@@H](O)CC[C@]1(C)O', '[CH3:30][C:209](=O)[CH2:44][CH2:23][CH:123]=[C:137]([CH3:16])[CH2:43][CH2:24][C@H:55]1[C@:41]([CH3:28])([CH3:15])[C@@H:78](O)[CH2:29][CH2:41][C@:74]1([CH3:23])O', '21 21 C:20 22.70 -9.02 C:19 17.85 -9.02 C:17 13.76 -9.24 C:16 12.04 -9.40 C:18 15.56 -12.16 O 23.91 -11.12 O 10.57 -10.42 O 14.57 -13.87 C:6 19.06 -11.12 C:5 20.28 -10.42 C:4 21.49 -11.12 C:8 16.64 -11.12 C:9 15.43 -10.42 C:13 11.79 -12.52 C:12 13.00 -13.22 C:3 22.70 -10.42 C:7 17.85 -10.42 C:14 11.79 -11.12 C:10 14.21 -11.12 C:15 13.00 -10.42 C:11 14.21 -12.52 1 16 1 2 17 1 20 3 -2 20 4 -1 21 5 -2 6 16 2 18 7 -2 21 8 -1 9 10 1 9 17 2 10 11 1 11 16 1 12 13 1 12 17 1 19 13 -2 14 15 1 14 18 1 15 21 1 18 20 1 19 20 1 19 21 1', '21 21 C 22.70 -9.02 C 17.85 -9.02 C 13.76 -9.24 C 12.04 -9.40 C 15.56 -12.16 O 23.91 -11.12 O 10.57 -10.42 O 14.57 -13.87 C 19.06 -11.12 C 20.28 -10.42 C 21.49 -11.12 C 16.64 -11.12 C 15.43 -10.42 C 11.79 -12.52 C 13.00 -13.22 C 22.70 -10.42 C 17.85 -10.42 C 11.79 -11.12 C 14.21 -11.12 C 13.00 -10.42 C 14.21 -12.52 1 16 1 2 17 1 20 3 -2 20 4 -1 21 5 -2 6 16 2 18 7 -2 21 8 -1 9 10 1 9 17 2 10 11 1 11 16 1 12 13 1 12 17 1 19 13 -2 14 15 1 14 18 1 15 21 1 18 20 1 19 20 1 19 21 1', '21 21 C:30 22.70 -9.02 C:16 17.85 -9.02 C:28 13.76 -9.24 C:15 12.04 -9.40 C:23 15.56 -12.16 O 23.91 -11.12 O 10.57 -10.42 O 14.57 -13.87 C:123 19.06 -11.12 C:23 20.28 -10.42 C:44 21.49 -11.12 C:43 16.64 -11.12 C:24 15.43 -10.42 C:29 11.79 -12.52 C:41 13.00 -13.22 C:209 22.70 -10.42 C:137 17.85 -10.42 C:78 11.79 -11.12 C:55 14.21 -11.12 C:41 13.00 -10.42 C:74 14.21 -12.52 1 16 1 2 17 1 20 3 -2 20 4 -1 21 5 -2 6 16 2 18 7 -2 21 8 -1 9 10 1 9 17 2 10 11 1 11 16 1 12 13 1 12 17 1 19 13 -2 14 15 1 14 18 1 15 21 1 18 20 1 19 20 1 19 21 1', 'C18H32O3', 296.191, 'C', 'np08_1441_25', 3938, '', '', '1', 47, NULL, NULL),
(15647, 'Moniliforminol B', '', 'Terpenoids', 'Diterpenoids', 'Cyclophytanes', '[CH3:20][C:3](=O)[CH2:4][CH2:5][CH:6]=[C:7]([CH3:19])[CH2:8][CH2:9][C@H:10]1[C@@:15]([CH3:16])([CH3:17])[C@@H:14](O)[CH2:13][CH2:12][C@@:11]1([CH3:18])O', 'CC(=O)CCC=C(C)CC[C@H]1[C@@](C)(C)[C@@H](O)CC[C@@]1(C)O', '[CH3:30][C:209](=O)[CH2:44][CH2:23][CH:123]=[C:137]([CH3:16])[CH2:44][CH2:25][C@H:53]1[C@@:41]([CH3:15])([CH3:27])[C@@H:79](O)[CH2:27][CH2:39][C@@:73]1([CH3:31])O', '21 21 C:20 22.70 -9.02 C:19 17.85 -9.02 C:16 12.04 -9.40 C:17 13.76 -9.24 C:18 15.56 -12.16 O 23.91 -11.12 O 10.57 -10.42 O 14.57 -13.87 C:6 19.06 -11.12 C:5 20.28 -10.42 C:4 21.49 -11.12 C:8 16.64 -11.12 C:9 15.43 -10.42 C:13 11.79 -12.52 C:12 13.00 -13.22 C:3 22.70 -10.42 C:7 17.85 -10.42 C:14 11.79 -11.12 C:10 14.21 -11.12 C:15 13.00 -10.42 C:11 14.21 -12.52 1 16 1 2 17 1 20 3 -1 20 4 -2 21 5 -1 6 16 2 18 7 -2 21 8 -2 9 10 1 9 17 2 10 11 1 11 16 1 12 13 1 12 17 1 19 13 -2 14 15 1 14 18 1 15 21 1 18 20 1 19 20 1 19 21 1', '21 21 C 22.70 -9.02 C 17.85 -9.02 C 12.04 -9.40 C 13.76 -9.24 C 15.56 -12.16 O 23.91 -11.12 O 10.57 -10.42 O 14.57 -13.87 C 19.06 -11.12 C 20.28 -10.42 C 21.49 -11.12 C 16.64 -11.12 C 15.43 -10.42 C 11.79 -12.52 C 13.00 -13.22 C 22.70 -10.42 C 17.85 -10.42 C 11.79 -11.12 C 14.21 -11.12 C 13.00 -10.42 C 14.21 -12.52 1 16 1 2 17 1 20 3 -1 20 4 -2 21 5 -1 6 16 2 18 7 -2 21 8 -2 9 10 1 9 17 2 10 11 1 11 16 1 12 13 1 12 17 1 19 13 -2 14 15 1 14 18 1 15 21 1 18 20 1 19 20 1 19 21 1', '21 21 C:30 22.70 -9.02 C:16 17.85 -9.02 C:15 12.04 -9.40 C:27 13.76 -9.24 C:31 15.56 -12.16 O 23.91 -11.12 O 10.57 -10.42 O 14.57 -13.87 C:123 19.06 -11.12 C:23 20.28 -10.42 C:44 21.49 -11.12 C:44 16.64 -11.12 C:25 15.43 -10.42 C:27 11.79 -12.52 C:39 13.00 -13.22 C:209 22.70 -10.42 C:137 17.85 -10.42 C:79 11.79 -11.12 C:53 14.21 -11.12 C:41 13.00 -10.42 C:73 14.21 -12.52 1 16 1 2 17 1 20 3 -1 20 4 -2 21 5 -1 6 16 2 18 7 -2 21 8 -2 9 10 1 9 17 2 10 11 1 11 16 1 12 13 1 12 17 1 19 13 -2 14 15 1 14 18 1 15 21 1 18 20 1 19 20 1 19 21 1', 'C18H32O3', 296.191, 'C', 'np08_1441_26', 3938, '', '', '1', 47, NULL, NULL);
