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
(4943, 'Agallochin C', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]12[CH2:6][CH2:7][C:8]([CH3:17])=[C:9]([CH2:11][CH2:12][C@:13]([CH3:16])(O)[CH:14](O)[CH2:15]Cl)[C@:10]1([CH3:20])[CH2:1][CH2:2][C@H:3](O)[C@:4]2([CH3:19])[CH3:18]', '[H][C@]12CCC(C)=C(CC[C@](C)(O)C(O)CCl)[C@]1(C)CC[C@H](O)[C@]2(C)C', '[H][C@:52]12[CH2:22][CH2:35][C:127]([CH3:20])=[C:140]([CH2:19][CH2:40][C@:75]([CH3:22])(O)[CH:77](O)[CH2:48]Cl)[C@:40]1([CH3:21])[CH2:36][CH2:28][C@H:80](O)[C@:40]2([CH3:16])[CH3:29]', '25 26 H 14.94 -15.09 C:17 18.62 -12.00 C:16 16.17 -7.74 C:19 12.75 -15.89 C:18 14.66 -15.90 C:20 14.94 -11.29 O 18.62 -6.34 O 11.26 -14.84 O 16.19 -9.15 Cl 19.85 -9.85 C:15 19.85 -8.45 C:7 17.40 -14.14 C:11 16.17 -10.58 C:2 12.47 -12.72 C:12 17.40 -9.87 C:6 16.17 -14.85 C:1 13.70 -12.00 C:8 17.40 -12.72 C:9 16.17 -12.00 C:14 18.62 -7.74 C:3 12.47 -14.14 C:13 17.40 -8.45 C:4 13.70 -14.85 C:5 14.94 -14.14 C:10 14.94 -12.72 24 1 -1 2 18 1 22 3 -1 23 4 -2 23 5 -1 25 6 -2 7 20 1 21 8 -1 9 22 1 10 11 1 11 20 1 12 16 1 12 18 1 13 15 1 13 19 1 14 17 1 14 21 1 15 22 1 16 24 1 17 25 1 18 19 2 19 25 1 20 22 1 21 23 1 23 24 1 24 25 1', '25 26 H 14.94 -15.09 C 18.62 -12.00 C 16.17 -7.74 C 12.75 -15.89 C 14.66 -15.90 C 14.94 -11.29 O 18.62 -6.34 O 11.26 -14.84 O 16.19 -9.15 Cl 19.85 -9.85 C 19.85 -8.45 C 17.40 -14.14 C 16.17 -10.58 C 12.47 -12.72 C 17.40 -9.87 C 16.17 -14.85 C 13.70 -12.00 C 17.40 -12.72 C 16.17 -12.00 C 18.62 -7.74 C 12.47 -14.14 C 17.40 -8.45 C 13.70 -14.85 C 14.94 -14.14 C 14.94 -12.72 24 1 -1 2 18 1 22 3 -1 23 4 -2 23 5 -1 25 6 -2 7 20 1 21 8 -1 9 22 1 10 11 1 11 20 1 12 16 1 12 18 1 13 15 1 13 19 1 14 17 1 14 21 1 15 22 1 16 24 1 17 25 1 18 19 2 19 25 1 20 22 1 21 23 1 23 24 1 24 25 1', '25 26 H 14.94 -15.09 C:20 18.62 -12.00 C:22 16.17 -7.74 C:16 12.75 -15.89 C:29 14.66 -15.90 C:21 14.94 -11.29 O 18.62 -6.34 O 11.26 -14.84 O 16.19 -9.15 Cl 19.85 -9.85 C:48 19.85 -8.45 C:35 17.40 -14.14 C:19 16.17 -10.58 C:28 12.47 -12.72 C:40 17.40 -9.87 C:22 16.17 -14.85 C:36 13.70 -12.00 C:127 17.40 -12.72 C:140 16.17 -12.00 C:77 18.62 -7.74 C:80 12.47 -14.14 C:75 17.40 -8.45 C:40 13.70 -14.85 C:52 14.94 -14.14 C:40 14.94 -12.72 24 1 -1 2 18 1 22 3 -1 23 4 -2 23 5 -1 25 6 -2 7 20 1 21 8 -1 9 22 1 10 11 1 11 20 1 12 16 1 12 18 1 13 15 1 13 19 1 14 17 1 14 21 1 15 22 1 16 24 1 17 25 1 18 19 2 19 25 1 20 22 1 21 23 1 23 24 1 24 25 1', 'C20H35ClO3', 358.673, 'C', 'ph55_891_3', 113, 'No indicas la estereoquimica del OH', '', '1', 1, NULL, NULL),
(4944, 'Agallochin D', '', 'Terpenoids', 'Diterpenoids', 'Isopimaranes', '[H][C@@:9]12[C:8](=[CH:14][C@@:13]([CH3:17])([CH:15]=[CH2:16])[CH2:12][C@H:11]1O)[CH2:7][CH2:6][C@@:5]3([H])[C@@:4]([CH3:18])([CH3:19])[C:3](=O)[CH2:2][CH2:1][C@:10]23[CH3:20]', '[H][C@@]12C(=C[C@@](C)(C=C)C[C@H]1O)CC[C@@]3([H])[C@@](C)(C)C(=O)CC[C@]23C', '[H][C@@:59]12[C:135](=[CH:129][C@@:38]([CH3:27])([CH:148]=[CH2:111])[CH2:44][C@H:66]1O)[CH2:36][CH2:24][C@@:55]3([H])[C@@:48]([CH3:26])([CH3:22])[C:216](=O)[CH2:35][CH2:38][C@:38]23[CH3:15]', '24 26 H 15.61 -11.48 H 14.35 -13.62 C:16 20.50 -8.41 C:18 14.07 -14.44 C:19 12.05 -14.35 C:17 18.94 -7.89 C:20 14.35 -9.78 O 10.66 -13.36 O 14.40 -8.35 C:15 19.48 -9.42 C:14 18.10 -10.50 C:2 11.85 -11.24 C:7 16.86 -12.67 C:6 15.61 -13.39 C:1 13.09 -10.50 C:12 16.86 -8.35 C:3 11.85 -12.67 C:8 16.86 -11.24 C:11 15.61 -9.06 C:4 13.09 -13.39 C:13 18.10 -9.06 C:9 15.61 -10.50 C:5 14.35 -12.67 C:10 14.35 -11.24 22 1 -2 23 2 -2 3 10 2 20 4 -2 20 5 -1 21 6 -1 24 7 -1 8 17 2 19 9 -2 21 10 -2 11 18 2 11 21 1 12 15 1 12 17 1 13 14 1 13 18 1 14 23 1 15 24 1 16 19 1 16 21 1 17 20 1 18 22 1 19 22 1 20 23 1 22 24 1 23 24 1', '24 26 H 15.61 -11.48 H 14.35 -13.62 C 20.50 -8.41 C 14.07 -14.44 C 12.05 -14.35 C 18.94 -7.89 C 14.35 -9.78 O 10.66 -13.36 O 14.40 -8.35 C 19.48 -9.42 C 18.10 -10.50 C 11.85 -11.24 C 16.86 -12.67 C 15.61 -13.39 C 13.09 -10.50 C 16.86 -8.35 C 11.85 -12.67 C 16.86 -11.24 C 15.61 -9.06 C 13.09 -13.39 C 18.10 -9.06 C 15.61 -10.50 C 14.35 -12.67 C 14.35 -11.24 22 1 -2 23 2 -2 3 10 2 20 4 -2 20 5 -1 21 6 -1 24 7 -1 8 17 2 19 9 -2 21 10 -2 11 18 2 11 21 1 12 15 1 12 17 1 13 14 1 13 18 1 14 23 1 15 24 1 16 19 1 16 21 1 17 20 1 18 22 1 19 22 1 20 23 1 22 24 1 23 24 1', '24 26 H 15.61 -11.48 H 14.35 -13.62 C:111 20.50 -8.41 C:26 14.07 -14.44 C:22 12.05 -14.35 C:27 18.94 -7.89 C:15 14.35 -9.78 O 10.66 -13.36 O 14.40 -8.35 C:148 19.48 -9.42 C:129 18.10 -10.50 C:35 11.85 -11.24 C:36 16.86 -12.67 C:24 15.61 -13.39 C:38 13.09 -10.50 C:44 16.86 -8.35 C:216 11.85 -12.67 C:135 16.86 -11.24 C:66 15.61 -9.06 C:48 13.09 -13.39 C:38 18.10 -9.06 C:59 15.61 -10.50 C:55 14.35 -12.67 C:38 14.35 -11.24 22 1 -2 23 2 -2 3 10 2 20 4 -2 20 5 -1 21 6 -1 24 7 -1 8 17 2 19 9 -2 21 10 -2 11 18 2 11 21 1 12 15 1 12 17 1 13 14 1 13 18 1 14 23 1 15 24 1 16 19 1 16 21 1 17 20 1 18 22 1 19 22 1 20 23 1 22 24 1 23 24 1', 'C20H30O2', 302.229, 'C', 'ph55_891_4', 113, 'No indicas la estereoquimica del OH', '', '1', 1, NULL, NULL),
(4945, 'Agallochin E', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]23[CH2:6][CH2:7][C@:8]1([CH3:17])O[C@@:13]([CH3:16])([CH:14]=[CH2:15])[CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][C:2](=O)O[C@:4]3([CH3:19])[CH3:18]', '[H][C@]23CC[C@]1(C)O[C@@](C)(C=C)CC[C@@]1([H])[C@]2(C)CC(=O)O[C@]3(C)C', '[H][C@:52]23[CH2:22][CH2:42][C@:75]1([CH3:23])O[C@@:74]([CH3:33])([CH:147]=[CH2:110])[CH2:35][CH2:16][C@@:56]1([H])[C@:36]2([CH3:16])[CH2:46][C:170](=O)O[C@:86]3([CH3:24])[CH3:33]', '24 26 H 14.33 -13.75 H 15.57 -11.63 C:15 20.51 -9.15 C:19 12.12 -14.57 C:18 14.05 -14.58 C:16 18.04 -7.76 C:17 16.84 -9.94 C:20 14.33 -9.90 O 10.62 -10.65 C:14 19.26 -8.46 C:12 16.84 -8.47 C:11 15.57 -9.19 C:6 15.57 -13.51 C:7 16.84 -12.79 C:1 13.08 -10.62 O 11.84 -12.79 O 18.04 -10.62 C:2 11.84 -11.35 C:4 13.08 -13.51 C:13 18.04 -9.19 C:5 14.33 -12.79 C:9 15.57 -10.62 C:8 16.84 -11.35 C:10 14.33 -11.35 21 1 -1 22 2 -1 3 10 2 19 4 -2 19 5 -1 20 6 -1 23 7 -2 24 8 -2 9 18 2 20 10 -2 11 12 1 11 20 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 24 1 16 18 1 16 19 1 17 20 1 17 23 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.33 -13.75 H 15.57 -11.63 C 20.51 -9.15 C 12.12 -14.57 C 14.05 -14.58 C 18.04 -7.76 C 16.84 -9.94 C 14.33 -9.90 O 10.62 -10.65 C 19.26 -8.46 C 16.84 -8.47 C 15.57 -9.19 C 15.57 -13.51 C 16.84 -12.79 C 13.08 -10.62 O 11.84 -12.79 O 18.04 -10.62 C 11.84 -11.35 C 13.08 -13.51 C 18.04 -9.19 C 14.33 -12.79 C 15.57 -10.62 C 16.84 -11.35 C 14.33 -11.35 21 1 -1 22 2 -1 3 10 2 19 4 -2 19 5 -1 20 6 -1 23 7 -2 24 8 -2 9 18 2 20 10 -2 11 12 1 11 20 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 24 1 16 18 1 16 19 1 17 20 1 17 23 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.33 -13.75 H 15.57 -11.63 C:110 20.51 -9.15 C:24 12.12 -14.57 C:33 14.05 -14.58 C:33 18.04 -7.76 C:23 16.84 -9.94 C:16 14.33 -9.90 O 10.62 -10.65 C:147 19.26 -8.46 C:35 16.84 -8.47 C:16 15.57 -9.19 C:22 15.57 -13.51 C:42 16.84 -12.79 C:46 13.08 -10.62 O 11.84 -12.79 O 18.04 -10.62 C:170 11.84 -11.35 C:86 13.08 -13.51 C:74 18.04 -9.19 C:52 14.33 -12.79 C:56 15.57 -10.62 C:75 16.84 -11.35 C:36 14.33 -11.35 21 1 -1 22 2 -1 3 10 2 19 4 -2 19 5 -1 20 6 -1 23 7 -2 24 8 -2 9 18 2 20 10 -2 11 12 1 11 20 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 24 1 16 18 1 16 19 1 17 20 1 17 23 1 19 21 1 21 24 1 22 23 1 22 24 1', 'C19H30O3', 306.217, 'C', 'ph55_891_5', 113, '', '', '1', 1, NULL, NULL),
(4946, '', 'Ent-3-oxo-13-epi-manoyl oxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]23[CH2:6][CH2:7][C@:8]1([CH3:17])O[C@@:13]([CH3:16])([CH:14]=[CH2:15])[CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][C:3](=O)[C@@:4]3([CH3:18])[CH3:19]', '[H][C@]23CC[C@]1(C)O[C@@](C)(C=C)CC[C@@]1([H])[C@]2(C)CCC(=O)[C@@]3(C)C', '[H][C@:55]23[CH2:21][CH2:42][C@:75]1([CH3:23])O[C@@:74]([CH3:33])([CH:147]=[CH2:110])[CH2:35][CH2:16][C@@:58]1([H])[C@:36]2([CH3:15])[CH2:38][CH2:34][C:217](=O)[C@@:47]3([CH3:27])[CH3:21]', '24 26 H 14.32 -13.70 H 15.59 -11.58 C:15 20.52 -9.10 C:18 14.04 -14.53 C:19 12.12 -14.52 C:16 18.05 -7.71 C:17 16.84 -9.89 C:20 14.32 -9.85 O 10.63 -13.44 C:14 19.26 -8.41 C:2 11.84 -11.30 C:12 16.84 -8.42 C:1 13.07 -10.57 C:11 15.56 -9.14 C:6 15.56 -13.46 C:7 16.84 -12.74 O 18.04 -10.57 C:3 11.84 -12.74 C:4 13.07 -13.46 C:13 18.04 -9.14 C:5 14.32 -12.74 C:9 15.56 -10.57 C:8 16.84 -11.30 C:10 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 23 7 -2 24 8 -2 9 18 2 20 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 22 1 15 16 1 15 21 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.32 -13.70 H 15.59 -11.58 C 20.52 -9.10 C 14.04 -14.53 C 12.12 -14.52 C 18.05 -7.71 C 16.84 -9.89 C 14.32 -9.85 O 10.63 -13.44 C 19.26 -8.41 C 11.84 -11.30 C 16.84 -8.42 C 13.07 -10.57 C 15.56 -9.14 C 15.56 -13.46 C 16.84 -12.74 O 18.04 -10.57 C 11.84 -12.74 C 13.07 -13.46 C 18.04 -9.14 C 14.32 -12.74 C 15.56 -10.57 C 16.84 -11.30 C 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 23 7 -2 24 8 -2 9 18 2 20 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 22 1 15 16 1 15 21 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.32 -13.70 H 15.59 -11.58 C:110 20.52 -9.10 C:27 14.04 -14.53 C:21 12.12 -14.52 C:33 18.05 -7.71 C:23 16.84 -9.89 C:15 14.32 -9.85 O 10.63 -13.44 C:147 19.26 -8.41 C:34 11.84 -11.30 C:35 16.84 -8.42 C:38 13.07 -10.57 C:16 15.56 -9.14 C:21 15.56 -13.46 C:42 16.84 -12.74 O 18.04 -10.57 C:217 11.84 -12.74 C:47 13.07 -13.46 C:74 18.04 -9.14 C:55 14.32 -12.74 C:58 15.56 -10.57 C:75 16.84 -11.30 C:36 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 23 7 -2 24 8 -2 9 18 2 20 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 22 1 15 16 1 15 21 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', 'C20H32O2', 304.229, 'C', 'ph55_891_6', 113, 'No has incluido el H en 4', '', '1', 1, NULL, NULL),
(4947, '', 'Ent-3b-hydroxy-13-epi-manoyl oxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]23[CH2:6][CH2:7][C@:8]1([CH3:17])O[C@@:13]([CH3:16])([CH:14]=[CH2:15])[CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]3([CH3:18])[CH3:19]', '[H][C@]23CC[C@]1(C)O[C@@](C)(C=C)CC[C@@]1([H])[C@]2(C)CC[C@@H](O)[C@@]3(C)C', '[H][C@:55]23[CH2:20][CH2:43][C@:76]1([CH3:24])O[C@@:73]([CH3:33])([CH:148]=[CH2:110])[CH2:35][CH2:16][C@@:58]1([H])[C@:37]2([CH3:16])[CH2:38][CH2:27][C@@H:79](O)[C@@:39]3([CH3:28])[CH3:15]', '24 26 H 14.32 -13.70 H 15.59 -11.58 C:15 20.52 -9.10 C:18 14.04 -14.53 C:19 12.12 -14.52 C:16 18.04 -7.71 C:17 16.84 -9.89 C:20 14.32 -9.85 O 10.63 -13.44 C:14 19.26 -8.41 C:2 11.84 -11.30 C:12 16.84 -8.42 C:1 13.07 -10.57 C:11 15.56 -9.14 C:6 15.56 -13.46 C:7 16.84 -12.74 O 18.04 -10.57 C:3 11.84 -12.74 C:4 13.07 -13.46 C:13 18.04 -9.14 C:5 14.32 -12.74 C:9 15.56 -10.57 C:8 16.84 -11.30 C:10 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 23 7 -2 24 8 -2 18 9 -2 20 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 22 1 15 16 1 15 21 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.32 -13.70 H 15.59 -11.58 C 20.52 -9.10 C 14.04 -14.53 C 12.12 -14.52 C 18.04 -7.71 C 16.84 -9.89 C 14.32 -9.85 O 10.63 -13.44 C 19.26 -8.41 C 11.84 -11.30 C 16.84 -8.42 C 13.07 -10.57 C 15.56 -9.14 C 15.56 -13.46 C 16.84 -12.74 O 18.04 -10.57 C 11.84 -12.74 C 13.07 -13.46 C 18.04 -9.14 C 14.32 -12.74 C 15.56 -10.57 C 16.84 -11.30 C 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 23 7 -2 24 8 -2 18 9 -2 20 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 22 1 15 16 1 15 21 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.32 -13.70 H 15.59 -11.58 C:110 20.52 -9.10 C:28 14.04 -14.53 C:15 12.12 -14.52 C:33 18.04 -7.71 C:24 16.84 -9.89 C:16 14.32 -9.85 O 10.63 -13.44 C:148 19.26 -8.41 C:27 11.84 -11.30 C:35 16.84 -8.42 C:38 13.07 -10.57 C:16 15.56 -9.14 C:20 15.56 -13.46 C:43 16.84 -12.74 O 18.04 -10.57 C:79 11.84 -12.74 C:39 13.07 -13.46 C:73 18.04 -9.14 C:55 14.32 -12.74 C:58 15.56 -10.57 C:76 16.84 -11.30 C:37 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 23 7 -2 24 8 -2 18 9 -2 20 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 22 1 15 16 1 15 21 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', 'C20H34O2', 306.229, 'C', 'ph55_891_7', 113, 'No indicas la estereoquimica del OH', '', '1', 1, NULL, NULL),
(4948, '', '(13R,14S)-Ent-8 ,13;14,15-diepoxy-13-epi-labdan-3-one', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:14]4([C@@:13]3([CH3:16])[CH2:12][CH2:11][C@:9]2([H])[C@:8]([CH3:17])([CH2:7][CH2:6][C@:5]1([H])[C@@:4]([CH3:19])([CH3:18])[C:3](=O)[CH2:2][CH2:1][C@:10]12[CH3:20])O3)[CH2:15]O4', '[H][C@@]4([C@@]3(C)CC[C@]2([H])[C@](C)(CC[C@]1([H])[C@@](C)(C)C(=O)CC[C@]12C)O3)CO4', '[H][C@@:58]4([C@@:72]3([CH3:29])[CH2:31][CH2:17][C@:57]2([H])[C@:74]([CH3:24])([CH2:42][CH2:21][C@:55]1([H])[C@@:47]([CH3:21])([CH3:27])[C:217](=O)[CH2:34][CH2:38][C@:36]12[CH3:15])O3)[CH2:47]O4', '26 29 H 19.29 -9.52 H 14.31 -13.75 H 15.59 -11.61 C:19 12.09 -14.58 C:18 14.03 -14.59 C:16 18.06 -7.72 C:17 16.85 -9.91 C:20 14.31 -9.87 O 10.59 -13.49 C:2 11.81 -11.33 C:1 13.05 -10.60 C:12 16.85 -8.42 C:7 16.85 -12.78 C:6 15.56 -13.51 C:11 15.56 -9.15 C:15 20.51 -9.11 O 20.51 -7.70 O 18.06 -10.60 C:3 11.81 -12.78 C:4 13.05 -13.51 C:14 19.28 -8.41 C:13 18.06 -9.15 C:8 16.85 -11.33 C:5 14.31 -12.78 C:9 15.56 -10.60 C:10 14.31 -11.33 21 1 -2 24 2 -1 25 3 -1 20 4 -2 20 5 -1 22 6 -1 23 7 -2 26 8 -2 9 19 2 10 11 1 10 19 1 11 26 1 12 15 1 12 22 1 13 14 1 13 23 1 14 24 1 15 25 1 16 17 1 16 21 1 17 21 1 18 22 1 18 23 1 19 20 1 20 24 1 21 22 1 23 25 1 24 26 1 25 26 1', '26 29 H 19.29 -9.52 H 14.31 -13.75 H 15.59 -11.61 C 12.09 -14.58 C 14.03 -14.59 C 18.06 -7.72 C 16.85 -9.91 C 14.31 -9.87 O 10.59 -13.49 C 11.81 -11.33 C 13.05 -10.60 C 16.85 -8.42 C 16.85 -12.78 C 15.56 -13.51 C 15.56 -9.15 C 20.51 -9.11 O 20.51 -7.70 O 18.06 -10.60 C 11.81 -12.78 C 13.05 -13.51 C 19.28 -8.41 C 18.06 -9.15 C 16.85 -11.33 C 14.31 -12.78 C 15.56 -10.60 C 14.31 -11.33 21 1 -2 24 2 -1 25 3 -1 20 4 -2 20 5 -1 22 6 -1 23 7 -2 26 8 -2 9 19 2 10 11 1 10 19 1 11 26 1 12 15 1 12 22 1 13 14 1 13 23 1 14 24 1 15 25 1 16 17 1 16 21 1 17 21 1 18 22 1 18 23 1 19 20 1 20 24 1 21 22 1 23 25 1 24 26 1 25 26 1', '26 29 H 19.29 -9.52 H 14.31 -13.75 H 15.59 -11.61 C:21 12.09 -14.58 C:27 14.03 -14.59 C:29 18.06 -7.72 C:24 16.85 -9.91 C:15 14.31 -9.87 O 10.59 -13.49 C:34 11.81 -11.33 C:38 13.05 -10.60 C:31 16.85 -8.42 C:42 16.85 -12.78 C:21 15.56 -13.51 C:17 15.56 -9.15 C:47 20.51 -9.11 O 20.51 -7.70 O 18.06 -10.60 C:217 11.81 -12.78 C:47 13.05 -13.51 C:58 19.28 -8.41 C:72 18.06 -9.15 C:74 16.85 -11.33 C:55 14.31 -12.78 C:57 15.56 -10.60 C:36 14.31 -11.33 21 1 -2 24 2 -1 25 3 -1 20 4 -2 20 5 -1 22 6 -1 23 7 -2 26 8 -2 9 19 2 10 11 1 10 19 1 11 26 1 12 15 1 12 22 1 13 14 1 13 23 1 14 24 1 15 25 1 16 17 1 16 21 1 17 21 1 18 22 1 18 23 1 19 20 1 20 24 1 21 22 1 23 25 1 24 26 1 25 26 1', 'C20H32O3', 320.236, 'C', 'ph55_891_8', 113, '', '', '1', 1, NULL, NULL),
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(4961, '', '3b-Hydroxy-11-oxo-labda-8(17),13(16),14-triene', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]12[CH2:6][CH2:7][C:8](=[CH2:17])[C@H:9]([C:11](=O)[CH2:12][C:13](=[CH2:16])[CH:14]=[CH2:15])[C@@:10]1([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@:4]2([CH3:18])[CH3:19]', '[H][C@@]12CCC(=C)[C@H](C(=O)CC(=C)C=C)[C@@]1(C)CC[C@@H](O)[C@]2(C)C', '[H][C@@:54]12[CH2:23][CH2:37][C:144](=[CH2:109])[C@H:66]([C:208](=O)[CH2:49][C:140](=[CH2:120])[CH:138]=[CH2:115])[C@@:40]1([CH3:15])[CH2:37][CH2:28][C@@H:79](O)[C@:39]2([CH3:28])[CH3:15]', '23 24 H 15.55 -15.14 C:15 19.24 -6.39 C:16 16.78 -7.79 C:17 19.24 -12.05 C:18 15.27 -15.95 C:19 13.37 -15.94 C:20 15.55 -11.34 O 15.57 -9.91 O 11.88 -14.89 C:14 19.24 -7.79 C:7 18.02 -14.19 C:12 18.02 -9.92 C:2 13.09 -12.77 C:6 16.78 -14.90 C:1 14.32 -12.05 C:13 18.02 -8.50 C:8 18.02 -12.77 C:11 16.78 -10.62 C:3 13.09 -14.19 C:9 16.78 -12.05 C:4 14.32 -14.90 C:5 15.55 -14.19 C:10 15.55 -12.77 22 1 -2 2 10 2 3 16 2 4 17 2 21 5 -2 21 6 -1 23 7 -1 8 18 2 19 9 -2 10 16 1 11 14 1 11 17 1 12 16 1 12 18 1 13 15 1 13 19 1 14 22 1 15 23 1 17 20 1 20 18 -1 19 21 1 20 23 1 21 22 1 22 23 1', '23 24 H 15.55 -15.14 C 19.24 -6.39 C 16.78 -7.79 C 19.24 -12.05 C 15.27 -15.95 C 13.37 -15.94 C 15.55 -11.34 O 15.57 -9.91 O 11.88 -14.89 C 19.24 -7.79 C 18.02 -14.19 C 18.02 -9.92 C 13.09 -12.77 C 16.78 -14.90 C 14.32 -12.05 C 18.02 -8.50 C 18.02 -12.77 C 16.78 -10.62 C 13.09 -14.19 C 16.78 -12.05 C 14.32 -14.90 C 15.55 -14.19 C 15.55 -12.77 22 1 -2 2 10 2 3 16 2 4 17 2 21 5 -2 21 6 -1 23 7 -1 8 18 2 19 9 -2 10 16 1 11 14 1 11 17 1 12 16 1 12 18 1 13 15 1 13 19 1 14 22 1 15 23 1 17 20 1 20 18 -1 19 21 1 20 23 1 21 22 1 22 23 1', '23 24 H 15.55 -15.14 C:115 19.24 -6.39 C:120 16.78 -7.79 C:109 19.24 -12.05 C:28 15.27 -15.95 C:15 13.37 -15.94 C:15 15.55 -11.34 O 15.57 -9.91 O 11.88 -14.89 C:138 19.24 -7.79 C:37 18.02 -14.19 C:49 18.02 -9.92 C:28 13.09 -12.77 C:23 16.78 -14.90 C:37 14.32 -12.05 C:140 18.02 -8.50 C:144 18.02 -12.77 C:208 16.78 -10.62 C:79 13.09 -14.19 C:66 16.78 -12.05 C:39 14.32 -14.90 C:54 15.55 -14.19 C:40 15.55 -12.77 22 1 -2 2 10 2 3 16 2 4 17 2 21 5 -2 21 6 -1 23 7 -1 8 18 2 19 9 -2 10 16 1 11 14 1 11 17 1 12 16 1 12 18 1 13 15 1 13 19 1 14 22 1 15 23 1 17 20 1 20 18 -1 19 21 1 20 23 1 21 22 1 22 23 1', 'C20H30O2', 302.221, 'C', 'ph63_227_3', 863, '', '', '1', 1, NULL, NULL),
(4962, '', '3a-Hydroxy-11-oxo-labda-8(17),13(16),14-triene', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]12[CH2:6][CH2:7][C:8](=[CH2:17])[C@H:9]([C:11](=O)[CH2:12][C:13](=[CH2:16])[CH:14]=[CH2:15])[C@@:10]1([CH3:20])[CH2:1][CH2:2][C@H:3](O)[C@:4]2([CH3:18])[CH3:19]', '[H][C@@]12CCC(=C)[C@H](C(=O)CC(=C)C=C)[C@@]1(C)CC[C@H](O)[C@]2(C)C', '[H][C@@:48]12[CH2:23][CH2:37][C:145](=[CH2:109])[C@H:66]([C:208](=O)[CH2:49][C:140](=[CH2:120])[CH:138]=[CH2:115])[C@@:40]1([CH3:14])[CH2:31][CH2:26][C@H:76](O)[C@:38]2([CH3:28])[CH3:22]', '23 24 H 15.55 -15.14 C:15 19.24 -6.39 C:16 16.78 -7.79 C:17 19.24 -12.05 C:18 15.27 -15.95 C:19 13.37 -15.94 C:20 15.55 -11.34 O 15.57 -9.91 O 11.88 -14.89 C:14 19.24 -7.79 C:7 18.02 -14.19 C:12 18.02 -9.92 C:2 13.09 -12.77 C:6 16.78 -14.90 C:1 14.32 -12.05 C:13 18.02 -8.50 C:8 18.02 -12.77 C:11 16.78 -10.62 C:3 13.09 -14.19 C:9 16.78 -12.05 C:4 14.32 -14.90 C:5 15.55 -14.19 C:10 15.55 -12.77 22 1 -2 2 10 2 3 16 2 4 17 2 21 5 -2 21 6 -1 23 7 -1 8 18 2 19 9 -1 10 16 1 11 14 1 11 17 1 12 16 1 12 18 1 13 15 1 13 19 1 14 22 1 15 23 1 17 20 1 20 18 -1 19 21 1 20 23 1 21 22 1 22 23 1', '23 24 H 15.55 -15.14 C 19.24 -6.39 C 16.78 -7.79 C 19.24 -12.05 C 15.27 -15.95 C 13.37 -15.94 C 15.55 -11.34 O 15.57 -9.91 O 11.88 -14.89 C 19.24 -7.79 C 18.02 -14.19 C 18.02 -9.92 C 13.09 -12.77 C 16.78 -14.90 C 14.32 -12.05 C 18.02 -8.50 C 18.02 -12.77 C 16.78 -10.62 C 13.09 -14.19 C 16.78 -12.05 C 14.32 -14.90 C 15.55 -14.19 C 15.55 -12.77 22 1 -2 2 10 2 3 16 2 4 17 2 21 5 -2 21 6 -1 23 7 -1 8 18 2 19 9 -1 10 16 1 11 14 1 11 17 1 12 16 1 12 18 1 13 15 1 13 19 1 14 22 1 15 23 1 17 20 1 20 18 -1 19 21 1 20 23 1 21 22 1 22 23 1', '23 24 H 15.55 -15.14 C:115 19.24 -6.39 C:120 16.78 -7.79 C:109 19.24 -12.05 C:28 15.27 -15.95 C:22 13.37 -15.94 C:14 15.55 -11.34 O 15.57 -9.91 O 11.88 -14.89 C:138 19.24 -7.79 C:37 18.02 -14.19 C:49 18.02 -9.92 C:26 13.09 -12.77 C:23 16.78 -14.90 C:31 14.32 -12.05 C:140 18.02 -8.50 C:145 18.02 -12.77 C:208 16.78 -10.62 C:76 13.09 -14.19 C:66 16.78 -12.05 C:38 14.32 -14.90 C:48 15.55 -14.19 C:40 15.55 -12.77 22 1 -2 2 10 2 3 16 2 4 17 2 21 5 -2 21 6 -1 23 7 -1 8 18 2 19 9 -1 10 16 1 11 14 1 11 17 1 12 16 1 12 18 1 13 15 1 13 19 1 14 22 1 15 23 1 17 20 1 20 18 -1 19 21 1 20 23 1 21 22 1 22 23 1', 'C20H30O2', 302.221, 'C', 'ph63_227_4', 863, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(4980, '', '8(17),13-Ent-labdadien-15-->16-lactone-19-oic acid', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]23[CH2:6][CH2:7][C:8](=[CH2:17])[C@@H:9]([CH2:11][CH2:12][C:13]1=[CH:14][CH2:15]O[C:16]1=O)[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])[C:19](=O)O', '[H][C@]23CCC(=C)[C@@H](CCC1=CCOC1=O)[C@]2(C)CCC[C@@]3(C)C(=O)O', '[H][C@:56]23[CH2:26][CH2:39][C:147](=[CH2:107])[C@@H:56]([CH2:22][CH2:25][C:135]1=[CH:144][CH2:70]O[C:174]1=O)[C@:41]2([CH3:13])[CH2:39][CH2:20][CH2:38][C@@:44]3([CH3:29])[C:183](=O)O', '25 27 H 15.52 -14.54 C:17 19.22 -11.45 C:18 15.24 -15.34 C:20 15.52 -10.74 O 11.96 -15.02 O 15.51 -7.50 O 14.12 -16.50 C:14 19.14 -7.07 C:15 18.69 -5.74 C:2 13.05 -12.16 C:7 17.99 -13.59 C:12 17.99 -9.32 C:11 16.76 -10.03 C:3 13.05 -13.59 C:1 14.29 -11.45 C:6 16.76 -14.30 O 17.29 -5.74 C:8 17.99 -12.16 C:19 13.33 -15.33 C:16 16.86 -7.07 C:13 17.99 -7.90 C:9 16.76 -11.45 C:5 15.52 -13.59 C:4 14.29 -14.30 C:10 15.52 -12.16 23 1 -1 2 18 2 24 3 -1 25 4 -2 5 19 2 6 20 2 7 19 1 8 9 1 8 21 2 9 17 1 10 14 1 10 15 1 11 16 1 11 18 1 12 13 1 12 21 1 22 13 -2 14 24 1 15 25 1 16 23 1 17 20 1 18 22 1 24 19 -2 20 21 1 22 25 1 23 24 1 23 25 1', '25 27 H 15.52 -14.54 C 19.22 -11.45 C 15.24 -15.34 C 15.52 -10.74 O 11.96 -15.02 O 15.51 -7.50 O 14.12 -16.50 C 19.14 -7.07 C 18.69 -5.74 C 13.05 -12.16 C 17.99 -13.59 C 17.99 -9.32 C 16.76 -10.03 C 13.05 -13.59 C 14.29 -11.45 C 16.76 -14.30 O 17.29 -5.74 C 17.99 -12.16 C 13.33 -15.33 C 16.86 -7.07 C 17.99 -7.90 C 16.76 -11.45 C 15.52 -13.59 C 14.29 -14.30 C 15.52 -12.16 23 1 -1 2 18 2 24 3 -1 25 4 -2 5 19 2 6 20 2 7 19 1 8 9 1 8 21 2 9 17 1 10 14 1 10 15 1 11 16 1 11 18 1 12 13 1 12 21 1 22 13 -2 14 24 1 15 25 1 16 23 1 17 20 1 18 22 1 24 19 -2 20 21 1 22 25 1 23 24 1 23 25 1', '25 27 H 15.52 -14.54 C:107 19.22 -11.45 C:29 15.24 -15.34 C:13 15.52 -10.74 O 11.96 -15.02 O 15.51 -7.50 O 14.12 -16.50 C:144 19.14 -7.07 C:70 18.69 -5.74 C:20 13.05 -12.16 C:39 17.99 -13.59 C:25 17.99 -9.32 C:22 16.76 -10.03 C:38 13.05 -13.59 C:39 14.29 -11.45 C:26 16.76 -14.30 O 17.29 -5.74 C:147 17.99 -12.16 C:183 13.33 -15.33 C:174 16.86 -7.07 C:135 17.99 -7.90 C:56 16.76 -11.45 C:56 15.52 -13.59 C:44 14.29 -14.30 C:41 15.52 -12.16 23 1 -1 2 18 2 24 3 -1 25 4 -2 5 19 2 6 20 2 7 19 1 8 9 1 8 21 2 9 17 1 10 14 1 10 15 1 11 16 1 11 18 1 12 13 1 12 21 1 22 13 -2 14 24 1 15 25 1 16 23 1 17 20 1 18 22 1 24 19 -2 20 21 1 22 25 1 23 24 1 23 25 1', 'C20H28O4', 332.22, 'C', 'ph64_1309_6', 2422, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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
(5001, '', 'b-D-Glucopyranosyl-(1fi2)-b-D-glucopyranosyl-15,16-epoxy-12-oxo-8(17),13(16)-14-ent-labdatrien-19-oate', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]23[CH2:6][CH2:7][C:8](=[CH2:17])[C@@H:9]([CH2:11][C:12](=O)[c:13]1[cH:14][cH:15]o[cH:16]1)[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])[C:19](=O)O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O[C@@H:201]5O[C@@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O', '[H][C@]23CCC(=C)[C@@H](CC(=O)c1ccoc1)[C@]2(C)CCC[C@@]3(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O', '[H][C@:58]23[CH2:27][CH2:39][C:150](=[CH2:107])[C@@H:52]([CH2:38][C:197](=O)[c:129]1[cH:109][cH:146]o[cH:150]1)[C@:41]2([CH3:14])[CH2:41][CH2:21][CH2:39][C@@:46]3([CH3:29])[C:178](=O)O[C@@H:94]4O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:78]4O[C@@H:104]5O[C@@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]5O', '47 51 H 19.00 -11.61 C:17 22.70 -8.52 C:18 18.72 -12.42 C:20 19.00 -7.81 O 22.68 -7.09 O 15.44 -12.10 O 8.47 -14.15 O 15.12 -19.50 O 9.04 -11.78 O 13.37 -17.84 O 13.70 -10.44 O 10.95 -9.78 O 12.56 -15.12 C:15 22.17 -2.82 C:14 22.62 -4.15 C:16 20.34 -4.15 C:2 16.53 -9.24 C:206 9.83 -14.48 C:106 16.08 -18.48 C:7 21.47 -10.66 C:3 16.53 -10.66 C:1 17.76 -8.52 C:6 20.24 -11.37 C:11 20.24 -7.10 O 17.20 -13.75 O 12.15 -13.81 O 16.64 -16.11 O 14.48 -13.11 O 20.77 -2.82 C:8 21.47 -9.24 C:12 21.47 -6.39 C:19 16.80 -12.41 C:13 21.47 -4.97 C:205 10.79 -13.47 C:105 15.68 -17.13 C:201 13.12 -12.78 C:101 16.24 -14.77 C:204 10.40 -12.12 C:104 14.32 -16.81 C:202 12.73 -11.44 C:203 11.36 -11.11 C:103 13.92 -15.46 C:9 20.24 -8.52 C:102 14.88 -14.45 C:5 19.00 -10.66 C:4 17.76 -11.37 C:10 19.00 -9.24 45 1 -1 2 30 2 46 3 -1 47 4 -2 5 31 2 6 32 2 7 18 1 8 19 1 38 9 -1 39 10 -1 40 11 -1 41 12 -2 42 13 -2 14 15 2 14 29 1 15 33 1 16 29 1 16 33 2 17 21 1 17 22 1 34 18 -1 35 19 -2 20 23 1 20 30 1 21 46 1 22 47 1 23 45 1 24 31 1 43 24 -2 25 32 1 37 25 -2 26 34 1 26 36 1 27 35 1 27 37 1 36 28 -2 44 28 -1 30 43 1 31 33 1 46 32 -2 34 38 1 35 39 1 36 40 1 37 44 1 38 41 1 39 42 1 40 41 1 42 44 1 43 47 1 45 46 1 45 47 1', '47 51 H 19.00 -11.61 C 22.70 -8.52 C 18.72 -12.42 C 19.00 -7.81 O 22.68 -7.09 O 15.44 -12.10 O 8.47 -14.15 O 15.12 -19.50 O 9.04 -11.78 O 13.37 -17.84 O 13.70 -10.44 O 10.95 -9.78 O 12.56 -15.12 C 22.17 -2.82 C 22.62 -4.15 C 20.34 -4.15 C 16.53 -9.24 C 9.83 -14.48 C 16.08 -18.48 C 21.47 -10.66 C 16.53 -10.66 C 17.76 -8.52 C 20.24 -11.37 C 20.24 -7.10 O 17.20 -13.75 O 12.15 -13.81 O 16.64 -16.11 O 14.48 -13.11 O 20.77 -2.82 C 21.47 -9.24 C 21.47 -6.39 C 16.80 -12.41 C 21.47 -4.97 C 10.79 -13.47 C 15.68 -17.13 C 13.12 -12.78 C 16.24 -14.77 C 10.40 -12.12 C 14.32 -16.81 C 12.73 -11.44 C 11.36 -11.11 C 13.92 -15.46 C 20.24 -8.52 C 14.88 -14.45 C 19.00 -10.66 C 17.76 -11.37 C 19.00 -9.24 45 1 -1 2 30 2 46 3 -1 47 4 -2 5 31 2 6 32 2 7 18 1 8 19 1 38 9 -1 39 10 -1 40 11 -1 41 12 -2 42 13 -2 14 15 2 14 29 1 15 33 1 16 29 1 16 33 2 17 21 1 17 22 1 34 18 -1 35 19 -2 20 23 1 20 30 1 21 46 1 22 47 1 23 45 1 24 31 1 43 24 -2 25 32 1 37 25 -2 26 34 1 26 36 1 27 35 1 27 37 1 36 28 -2 44 28 -1 30 43 1 31 33 1 46 32 -2 34 38 1 35 39 1 36 40 1 37 44 1 38 41 1 39 42 1 40 41 1 42 44 1 43 47 1 45 46 1 45 47 1', '47 51 H 19.00 -11.61 C:107 22.70 -8.52 C:29 18.72 -12.42 C:14 19.00 -7.81 O 22.68 -7.09 O 15.44 -12.10 O 8.47 -14.15 O 15.12 -19.50 O 9.04 -11.78 O 13.37 -17.84 O 13.70 -10.44 O 10.95 -9.78 O 12.56 -15.12 C:146 22.17 -2.82 C:109 22.62 -4.15 C:150 20.34 -4.15 C:21 16.53 -9.24 C:63 9.83 -14.48 C:62 16.08 -18.48 C:39 21.47 -10.66 C:39 16.53 -10.66 C:41 17.76 -8.52 C:27 20.24 -11.37 C:38 20.24 -7.10 O 17.20 -13.75 O 12.15 -13.81 O 16.64 -16.11 O 14.48 -13.11 O 20.77 -2.82 C:150 21.47 -9.24 C:197 21.47 -6.39 C:178 16.80 -12.41 C:129 21.47 -4.97 C:78 10.79 -13.47 C:79 15.68 -17.13 C:104 13.12 -12.78 C:94 16.24 -14.77 C:72 10.40 -12.12 C:71 14.32 -16.81 C:76 12.73 -11.44 C:78 11.36 -11.11 C:79 13.92 -15.46 C:52 20.24 -8.52 C:78 14.88 -14.45 C:58 19.00 -10.66 C:46 17.76 -11.37 C:41 19.00 -9.24 45 1 -1 2 30 2 46 3 -1 47 4 -2 5 31 2 6 32 2 7 18 1 8 19 1 38 9 -1 39 10 -1 40 11 -1 41 12 -2 42 13 -2 14 15 2 14 29 1 15 33 1 16 29 1 16 33 2 17 21 1 17 22 1 34 18 -1 35 19 -2 20 23 1 20 30 1 21 46 1 22 47 1 23 45 1 24 31 1 43 24 -2 25 32 1 37 25 -2 26 34 1 26 36 1 27 35 1 27 37 1 36 28 -2 44 28 -1 30 43 1 31 33 1 46 32 -2 34 38 1 35 39 1 36 40 1 37 44 1 38 41 1 39 42 1 40 41 1 42 44 1 43 47 1 45 46 1 45 47 1', 'C32H46O14', 654.342, 'M', 'ph65_2401_1', 2423, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5028, 'Vitexilactone', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C@H:6](O[C:6002]([CH3:6003])=O)[CH2:7][C@@H:8]([CH3:17])[C@:9](O)([CH2:11][CH2:12][C:13]1=[CH:14][C:15](=O)O[CH2:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23[C@H](OC(C)=O)C[C@@H](C)[C@](O)(CCC1=CC(=O)OC1)[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:48]23[C@H:70](O[C:170]([CH3:22])=O)[CH2:36][C@@H:32]([CH3:16])[C@:77](O)([CH2:32][CH2:25][C:171]1=[CH:115][C:171](=O)O[CH2:73]1)[C@@:44]2([CH3:19])[CH2:34][CH2:19][CH2:44][C@@:34]3([CH3:24])[CH3:34]', '28 30 H 14.84 -14.51 C:6003 18.50 -15.67 C:17 18.53 -11.42 C:19 12.65 -15.31 C:18 14.56 -15.32 C:20 14.84 -10.71 O 17.30 -17.77 O 18.81 -4.56 O 17.28 -10.71 C:14 18.45 -7.03 C:2 12.37 -12.13 C:12 17.30 -9.28 C:16 16.17 -7.03 C:3 12.37 -13.55 C:1 13.62 -11.42 C:11 16.07 -9.99 C:7 17.30 -13.55 O 16.60 -5.70 O 16.07 -15.67 C:6002 17.29 -16.37 C:15 18.00 -5.70 C:13 17.30 -7.86 C:8 17.30 -12.13 C:6 16.07 -14.27 C:4 13.62 -14.27 C:10 14.84 -12.13 C:5 14.84 -13.55 C:9 16.07 -11.42 27 1 -2 2 20 1 23 3 -2 25 4 -1 25 5 -2 26 6 -1 7 20 2 8 21 2 28 9 -2 10 21 1 10 22 2 11 14 1 11 15 1 12 16 1 12 22 1 13 18 1 13 22 1 14 25 1 15 26 1 28 16 -1 17 23 1 17 24 1 18 21 1 19 20 1 24 19 -1 23 28 1 24 27 1 25 27 1 26 27 1 26 28 1', '28 30 H 14.84 -14.51 C 18.50 -15.67 C 18.53 -11.42 C 12.65 -15.31 C 14.56 -15.32 C 14.84 -10.71 O 17.30 -17.77 O 18.81 -4.56 O 17.28 -10.71 C 18.45 -7.03 C 12.37 -12.13 C 17.30 -9.28 C 16.17 -7.03 C 12.37 -13.55 C 13.62 -11.42 C 16.07 -9.99 C 17.30 -13.55 O 16.60 -5.70 O 16.07 -15.67 C 17.29 -16.37 C 18.00 -5.70 C 17.30 -7.86 C 17.30 -12.13 C 16.07 -14.27 C 13.62 -14.27 C 14.84 -12.13 C 14.84 -13.55 C 16.07 -11.42 27 1 -2 2 20 1 23 3 -2 25 4 -1 25 5 -2 26 6 -1 7 20 2 8 21 2 28 9 -2 10 21 1 10 22 2 11 14 1 11 15 1 12 16 1 12 22 1 13 18 1 13 22 1 14 25 1 15 26 1 28 16 -1 17 23 1 17 24 1 18 21 1 19 20 1 24 19 -1 23 28 1 24 27 1 25 27 1 26 27 1 26 28 1', '28 30 H 14.84 -14.51 C:22 18.50 -15.67 C:16 18.53 -11.42 C:24 12.65 -15.31 C:34 14.56 -15.32 C:19 14.84 -10.71 O 17.30 -17.77 O 18.81 -4.56 O 17.28 -10.71 C:115 18.45 -7.03 C:19 12.37 -12.13 C:25 17.30 -9.28 C:73 16.17 -7.03 C:44 12.37 -13.55 C:34 13.62 -11.42 C:32 16.07 -9.99 C:36 17.30 -13.55 O 16.60 -5.70 O 16.07 -15.67 C:170 17.29 -16.37 C:171 18.00 -5.70 C:171 17.30 -7.86 C:32 17.30 -12.13 C:70 16.07 -14.27 C:34 13.62 -14.27 C:44 14.84 -12.13 C:48 14.84 -13.55 C:77 16.07 -11.42 27 1 -2 2 20 1 23 3 -2 25 4 -1 25 5 -2 26 6 -1 7 20 2 8 21 2 28 9 -2 10 21 1 10 22 2 11 14 1 11 15 1 12 16 1 12 22 1 13 18 1 13 22 1 14 25 1 15 26 1 28 16 -1 17 23 1 17 24 1 18 21 1 19 20 1 24 19 -1 23 28 1 24 27 1 25 27 1 26 27 1 26 28 1', 'C22H34O5', 378.24, 'C', 'ph52_1555_2', 891, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(5045, 'Excoecarin R1 methyl ester', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]4([C@@:4]([CH3:19])([CH3:18])[C:3](=O)O[CH3:3002])[CH2:6][CH2:7][C@:8]3([CH3:17])O[C@@:13]([CH3:16])([C@@H:14](O)[CH2:15]O[C:103](=O)[C@:104]([CH3:118])([CH3:119])[C@@:105]2([H])[CH2:106][CH2:107][C@:108]1([CH3:117])O[C@@:113]([CH3:116])([CH:114]=[CH2:115])[CH2:112][CH2:111][C@@:109]1([H])[C@:110]2([CH3:120])[CH2:101][C:102](=O)O[CH3:102002])[CH2:12][CH2:11][C@@:9]3([H])[C@:10]4([CH3:20])[CH2:1][C:2](=O)O[CH3:2002]', '[H][C@@]4([C@@](C)(C)C(=O)OC)CC[C@]3(C)O[C@@](C)([C@@H](O)COC(=O)[C@](C)(C)[C@@]2([H])CC[C@]1(C)O[C@@](C)(C=C)CC[C@@]1([H])[C@]2(C)CC(=O)OC)CC[C@@]3([H])[C@]4(C)CC(=O)OC', '[H][C@@:46]4([C@@:46]([CH3:24])([CH3:28])[C:180](=O)O[CH3:52])[CH2:22][CH2:43][C@:75]3([CH3:24])O[C@@:74]([CH3:24])([C@@H:75](O)[CH2:66]O[C:179](=O)[C@:47]([CH3:27])([CH3:25])[C@@:48]2([H])[CH2:22][CH2:42][C@:76]1([CH3:23])O[C@@:73]([CH3:32])([CH:148]=[CH2:110])[CH2:35][CH2:15][C@@:51]1([H])[C@:42]2([CH3:20])[CH2:42][C:172](=O)O[CH3:51])[CH2:30][CH2:17][C@@:48]3([H])[C@:42]4([CH3:19])[CH2:41][C:172](=O)O[CH3:51]', '58 61 H 9.62 -14.12 H 20.75 -8.59 H 21.98 -10.50 H 10.86 -11.97 C:115 26.56 -11.70 C:2002 7.08 -7.37 C:102002 20.80 -15.03 C:3002 4.56 -13.15 C:19 7.33 -14.95 C:18 9.31 -14.96 C:118 18.52 -7.72 C:119 20.52 -7.71 C:116 25.13 -14.15 C:16 13.35 -8.05 C:117 23.21 -12.22 C:17 12.13 -10.24 C:20 9.62 -10.21 C:120 20.76 -12.22 O 9.62 -8.81 O 18.33 -13.64 O 7.04 -11.67 O 18.31 -10.83 O 14.57 -7.31 C:114 25.85 -12.93 C:112 23.22 -13.62 C:111 22.00 -12.93 C:11 10.86 -9.48 C:106 21.98 -8.71 C:6 10.86 -13.88 C:12 12.13 -8.77 C:107 23.21 -9.39 C:7 12.13 -13.15 C:15 15.85 -9.44 C:1 8.34 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14.59 -8.76 C:46 8.33 -13.88 C:47 19.51 -8.72 C:73 24.44 -12.92 C:46 9.62 -13.15 C:48 20.75 -9.40 C:51 21.99 -11.51 C:48 10.86 -10.96 C:74 13.34 -9.48 C:76 23.21 -10.81 C:75 12.13 -11.67 C:42 9.62 -11.67 C:42 20.75 -10.82 50 1 -2 51 2 -2 52 3 -2 53 4 -1 5 24 2 6 36 1 7 37 1 8 38 1 47 9 -2 47 10 -1 48 11 -1 48 12 -2 49 13 -2 54 14 -1 55 15 -1 56 16 -2 57 17 -2 58 18 -1 19 42 2 20 43 2 21 44 2 22 45 2 46 23 -1 49 24 -1 25 26 1 25 49 1 26 52 1 27 30 1 27 53 1 28 31 1 28 51 1 29 32 1 29 50 1 30 54 1 31 55 1 32 56 1 33 39 1 33 46 1 34 42 1 34 57 1 35 43 1 35 58 1 36 42 1 37 43 1 38 44 1 39 45 1 40 49 1 40 55 1 41 54 1 41 56 1 44 47 1 45 48 1 46 54 1 47 50 1 48 51 1 50 57 1 51 58 1 52 55 1 52 58 1 53 56 1 53 57 1', 'C43H70O11', 762.485, 'C', 'np03_108_1a', 1176, '', '', '1', 1, NULL, NULL),
(5046, 'Excoecarin R2 methyl ester', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]4([C@:4]([CH3:18])([CH3:19])[C:3](=O)O[CH3:3002])[CH2:6][CH2:7][C@:8]3([CH3:17])O[C@@:13]([CH3:16])([C@H:14](O)[CH2:15]O[C:102](=O)[CH2:101][C@:110]2([CH3:120])[C@@:105]([H])([C@:104]([CH3:118])([CH3:119])[C:103](=O)O[CH3:103002])[CH2:106][CH2:107][C@:108]1([CH3:117])O[C@@:113]([CH3:116])([CH:114]=[CH2:115])[CH2:112][CH2:111][C@:109]12[H])[CH2:12][CH2:11][C@@:9]3([H])[C@:10]4([CH3:20])[CH2:1][C:2](=O)O[CH3:2002]', '[H][C@@]4([C@](C)(C)C(=O)OC)CC[C@]3(C)O[C@@](C)([C@H](O)COC(=O)C[C@]2(C)[C@@]([H])([C@](C)(C)C(=O)OC)CC[C@]1(C)O[C@@](C)(C=C)CC[C@]12[H])CC[C@@]3([H])[C@]4(C)CC(=O)OC', '[H][C@@:47]4([C@:46]([CH3:28])([CH3:24])[C:180](=O)O[CH3:52])[CH2:22][CH2:43][C@:75]3([CH3:24])O[C@@:74]([CH3:24])([C@H:75](O)[CH2:66]O[C:171](=O)[CH2:42][C@:42]2([CH3:20])[C@@:48]([H])([C@:46]([CH3:27])([CH3:24])[C:180](=O)O[CH3:52])[CH2:22][CH2:42][C@:76]1([CH3:23])O[C@@:73]([CH3:33])([CH:148]=[CH2:110])[CH2:35][CH2:15][C@:51]12[H])[CH2:30][CH2:17][C@@:48]3([H])[C@:42]4([CH3:19])[CH2:41][C:172](=O)O[CH3:51]', '58 61 H 11.20 -15.54 H 23.57 -11.11 H 21.62 -11.85 H 12.47 -13.40 C:115 24.75 -15.67 C:2002 8.70 -8.77 C:3002 6.20 -14.56 C:103002 21.10 -5.90 C:18 10.90 -16.38 C:19 8.95 -16.37 C:118 23.87 -7.31 C:119 24.90 -8.99 C:116 21.40 -16.10 C:16 14.95 -9.46 C:117 24.81 -13.63 C:17 13.74 -11.67 C:20 11.20 -11.64 C:120 22.32 -9.39 O 11.20 -10.23 O 19.90 -12.25 O 8.66 -13.09 O 21.12 -8.70 O 16.17 -8.72 C:114 23.40 -16.07 C:112 21.13 -14.38 C:111 21.13 -12.96 C:11 12.47 -10.90 C:106 24.79 -10.78 C:6 12.47 -15.30 C:12 13.74 -10.18 C:107 24.80 -12.21 C:7 13.74 -14.56 C:15 17.44 -10.86 C:1 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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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(5082, '', '3b -Z-caffeoyl taraxerol.', 'Terpenoids', 'Triterpenoids', 'Taraxeranes', '[H][C@@:5]46[CH2:6][CH2:7][C@@:8]3([CH3:26])[C:14]2=[CH:15][CH2:16][C@@:17]1([CH3:28])[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH2:19][C@@:18]1([H])[C@:13]2([CH3:27])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O)[c:3006](O)[cH:3005]5)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]46CC[C@@]3(C)C2=CC[C@@]1(C)CC[C@](C)(C)C[C@@]1([H])[C@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(O)c(O)c5)[C@]6(C)C', '[H][C@@:56]46[CH2:19][CH2:37][C@@:39]3([CH3:26])[C:158]2=[CH:117][CH2:38][C@@:36]1([CH3:30])[CH2:34][CH2:33][C@:29]([CH3:33])([CH3:21])[CH2:41][C@@:49]1([H])[C@:38]2([CH3:30])[CH2:35][CH2:18][C@:49]3([H])[C@@:38]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:167](=O)[CH:117]=[CH:144][c:127]5[cH:124][cH:117][c:147](O)[c:145](O)[cH:117]5)[C@:38]6([CH3:28])[CH3:17]', '46 51 H 16.08 -15.07 H 21.07 -10.78 H 17.39 -12.84 C:29 23.16 -6.40 C:30 21.51 -6.39 C:23 15.57 -15.95 C:24 14.07 -15.90 C:28 22.34 -8.99 C:27 19.84 -9.01 C:26 18.60 -11.11 C:25 16.08 -11.11 O 11.18 -12.62 O 8.72 -8.45 O 11.15 -9.82 C:3002 10.00 -14.74 C:3003 8.78 -14.05 C:15 21.07 -12.55 C:3009 7.52 -11.97 C:3008 7.52 -10.57 C:3005 9.94 -11.94 C:16 22.34 -11.84 C:2 13.63 -12.55 C:21 23.57 -8.29 C:22 23.57 -9.72 C:1 14.85 -11.84 C:7 18.59 -13.99 C:12 18.59 -9.72 C:6 17.36 -14.71 C:11 17.36 -10.42 C:19 21.07 -8.29 O 12.42 -14.71 C:3001 11.20 -14.02 C:14 19.84 -11.84 C:3004 8.78 -12.65 C:3007 8.72 -9.85 C:3006 9.94 -10.54 C:3 13.63 -13.99 C:20 22.34 -7.56 C:4 14.85 -14.71 C:17 22.34 -10.42 C:13 19.84 -10.42 C:8 18.59 -12.55 C:5 16.08 -13.99 C:18 21.07 -9.72 C:9 17.36 -11.84 C:10 16.08 -12.55 43 1 -2 44 2 -1 45 3 -2 38 4 -2 38 5 -1 39 6 -2 39 7 -1 40 8 -1 41 9 -2 42 10 -1 46 11 -1 12 32 2 13 35 1 14 36 1 15 16 2 15 32 1 16 34 1 17 21 1 17 33 2 18 19 2 18 34 1 19 35 1 20 34 2 20 36 1 21 40 1 22 25 1 22 37 1 23 24 1 23 38 1 24 40 1 25 46 1 26 28 1 26 42 1 27 29 1 27 41 1 28 43 1 29 45 1 30 38 1 30 44 1 31 32 1 37 31 -1 33 41 1 33 42 1 35 36 2 37 39 1 39 43 1 40 44 1 41 44 1 42 45 1 43 46 1 45 46 1', '46 51 H 16.08 -15.07 H 21.07 -10.78 H 17.39 -12.84 C 23.16 -6.40 C 21.51 -6.39 C 15.57 -15.95 C 14.07 -15.90 C 22.34 -8.99 C 19.84 -9.01 C 18.60 -11.11 C 16.08 -11.11 O 11.18 -12.62 O 8.72 -8.45 O 11.15 -9.82 C 10.00 -14.74 C 8.78 -14.05 C 21.07 -12.55 C 7.52 -11.97 C 7.52 -10.57 C 9.94 -11.94 C 22.34 -11.84 C 13.63 -12.55 C 23.57 -8.29 C 23.57 -9.72 C 14.85 -11.84 C 18.59 -13.99 C 18.59 -9.72 C 17.36 -14.71 C 17.36 -10.42 C 21.07 -8.29 O 12.42 -14.71 C 11.20 -14.02 C 19.84 -11.84 C 8.78 -12.65 C 8.72 -9.85 C 9.94 -10.54 C 13.63 -13.99 C 22.34 -7.56 C 14.85 -14.71 C 22.34 -10.42 C 19.84 -10.42 C 18.59 -12.55 C 16.08 -13.99 C 21.07 -9.72 C 17.36 -11.84 C 16.08 -12.55 43 1 -2 44 2 -1 45 3 -2 38 4 -2 38 5 -1 39 6 -2 39 7 -1 40 8 -1 41 9 -2 42 10 -1 46 11 -1 12 32 2 13 35 1 14 36 1 15 16 2 15 32 1 16 34 1 17 21 1 17 33 2 18 19 2 18 34 1 19 35 1 20 34 2 20 36 1 21 40 1 22 25 1 22 37 1 23 24 1 23 38 1 24 40 1 25 46 1 26 28 1 26 42 1 27 29 1 27 41 1 28 43 1 29 45 1 30 38 1 30 44 1 31 32 1 37 31 -1 33 41 1 33 42 1 35 36 2 37 39 1 39 43 1 40 44 1 41 44 1 42 45 1 43 46 1 45 46 1', '46 51 H 16.08 -15.07 H 21.07 -10.78 H 17.39 -12.84 C:33 23.16 -6.40 C:21 21.51 -6.39 C:28 15.57 -15.95 C:17 14.07 -15.90 C:30 22.34 -8.99 C:30 19.84 -9.01 C:26 18.60 -11.11 C:16 16.08 -11.11 O 11.18 -12.62 O 8.72 -8.45 O 11.15 -9.82 C:117 10.00 -14.74 C:144 8.78 -14.05 C:117 21.07 -12.55 C:124 7.52 -11.97 C:117 7.52 -10.57 C:117 9.94 -11.94 C:38 22.34 -11.84 C:24 13.63 -12.55 C:33 23.57 -8.29 C:34 23.57 -9.72 C:38 14.85 -11.84 C:37 18.59 -13.99 C:35 18.59 -9.72 C:19 17.36 -14.71 C:18 17.36 -10.42 C:41 21.07 -8.29 O 12.42 -14.71 C:167 11.20 -14.02 C:158 19.84 -11.84 C:127 8.78 -12.65 C:147 8.72 -9.85 C:145 9.94 -10.54 C:81 13.63 -13.99 C:29 22.34 -7.56 C:38 14.85 -14.71 C:36 22.34 -10.42 C:38 19.84 -10.42 C:39 18.59 -12.55 C:56 16.08 -13.99 C:49 21.07 -9.72 C:49 17.36 -11.84 C:38 16.08 -12.55 43 1 -2 44 2 -1 45 3 -2 38 4 -2 38 5 -1 39 6 -2 39 7 -1 40 8 -1 41 9 -2 42 10 -1 46 11 -1 12 32 2 13 35 1 14 36 1 15 16 2 15 32 1 16 34 1 17 21 1 17 33 2 18 19 2 18 34 1 19 35 1 20 34 2 20 36 1 21 40 1 22 25 1 22 37 1 23 24 1 23 38 1 24 40 1 25 46 1 26 28 1 26 42 1 27 29 1 27 41 1 28 43 1 29 45 1 30 38 1 30 44 1 31 32 1 37 31 -1 33 41 1 33 42 1 35 36 2 37 39 1 39 43 1 40 44 1 41 44 1 42 45 1 43 46 1 45 46 1', 'C39H56O4', 588.439, 'c+M', 'cpb04_883_3', 1260, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(5084, 'Lupeportlandol acetate', '3alpha-acetoxy-19alphaH-lup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CC[C@@H](OC(C)=O)[C@]5(C)C', '[H][C@@:50]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:35]2([H])[C@@:51]1([H])[C@@H:45]([C:151](=[CH2:109])[CH3:25])[CH2:31][CH2:41][C@:42]1([CH3:21])[CH2:37][CH2:28][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:34][CH2:28][C@@H:78](O[C:9999]([CH3:9999])=O)[C@:37]5([CH3:28])[CH3:22]', '38 42 H 14.97 -15.16 H 18.73 -9.56 H 16.23 -12.98 H 19.99 -10.92 C:29 19.78 -6.06 C:30 17.95 -7.73 C:3002 8.85 -14.99 C:23 14.55 -16.14 C:24 12.76 -16.19 C:28 21.26 -9.15 C:25 14.97 -11.33 C:27 18.73 -13.49 C:26 17.48 -11.33 O 10.03 -12.87 C:2 12.47 -12.76 C:21 21.72 -8.32 C:22 22.30 -9.62 C:12 17.48 -9.86 C:11 16.23 -10.60 C:6 16.23 -14.95 C:1 13.72 -12.04 C:16 21.26 -12.04 C:7 17.48 -14.23 C:15 19.99 -12.76 O 11.27 -14.95 C:20 19.34 -7.43 C:3001 10.05 -14.27 C:3 12.47 -14.23 C:19 20.29 -8.48 C:4 13.72 -14.95 C:5 14.97 -14.23 C:13 18.73 -10.60 C:9 16.23 -12.04 C:17 21.26 -10.60 C:18 19.99 -9.86 C:10 14.97 -12.76 C:14 18.73 -12.04 C:8 17.48 -12.76 31 1 -2 32 2 -1 33 3 -2 35 4 -2 5 26 2 6 26 1 7 27 1 30 8 -2 30 9 -1 34 10 -1 36 11 -1 37 12 -2 38 13 -1 14 27 2 15 21 1 15 28 1 16 17 1 16 29 1 17 34 1 18 19 1 18 32 1 19 33 1 20 23 1 20 31 1 21 36 1 22 24 1 22 34 1 23 38 1 24 37 1 25 27 1 28 25 -2 29 26 -1 28 30 1 29 35 1 30 31 1 31 36 1 32 35 1 32 37 1 33 36 1 33 38 1 34 35 1 37 38 1', '38 42 H 14.97 -15.16 H 18.73 -9.56 H 16.23 -12.98 H 19.99 -10.92 C 19.78 -6.06 C 17.95 -7.73 C 8.85 -14.99 C 14.55 -16.14 C 12.76 -16.19 C 21.26 -9.15 C 14.97 -11.33 C 18.73 -13.49 C 17.48 -11.33 O 10.03 -12.87 C 12.47 -12.76 C 21.72 -8.32 C 22.30 -9.62 C 17.48 -9.86 C 16.23 -10.60 C 16.23 -14.95 C 13.72 -12.04 C 21.26 -12.04 C 17.48 -14.23 C 19.99 -12.76 O 11.27 -14.95 C 19.34 -7.43 C 10.05 -14.27 C 12.47 -14.23 C 20.29 -8.48 C 13.72 -14.95 C 14.97 -14.23 C 18.73 -10.60 C 16.23 -12.04 C 21.26 -10.60 C 19.99 -9.86 C 14.97 -12.76 C 18.73 -12.04 C 17.48 -12.76 31 1 -2 32 2 -1 33 3 -2 35 4 -2 5 26 2 6 26 1 7 27 1 30 8 -2 30 9 -1 34 10 -1 36 11 -1 37 12 -2 38 13 -1 14 27 2 15 21 1 15 28 1 16 17 1 16 29 1 17 34 1 18 19 1 18 32 1 19 33 1 20 23 1 20 31 1 21 36 1 22 24 1 22 34 1 23 38 1 24 37 1 25 27 1 28 25 -2 29 26 -1 28 30 1 29 35 1 30 31 1 31 36 1 32 35 1 32 37 1 33 36 1 33 38 1 34 35 1 37 38 1', '38 42 H 14.97 -15.16 H 18.73 -9.56 H 16.23 -12.98 H 19.99 -10.92 C:109 19.78 -6.06 C:25 17.95 -7.73 C 8.85 -14.99 C:28 14.55 -16.14 C:22 12.76 -16.19 C:21 21.26 -9.15 C:16 14.97 -11.33 C:15 18.73 -13.49 C:16 17.48 -11.33 O 10.03 -12.87 C:28 12.47 -12.76 C:31 21.72 -8.32 C:41 22.30 -9.62 C:25 17.48 -9.86 C:21 16.23 -10.60 C:18 16.23 -14.95 C:34 13.72 -12.04 C:37 21.26 -12.04 C:34 17.48 -14.23 C:28 19.99 -12.76 O 11.27 -14.95 C:151 19.34 -7.43 C 10.05 -14.27 C:78 12.47 -14.23 C:45 20.29 -8.48 C:37 13.72 -14.95 C:50 14.97 -14.23 C:35 18.73 -10.60 C:50 16.23 -12.04 C:42 21.26 -10.60 C:51 19.99 -9.86 C:37 14.97 -12.76 C:43 18.73 -12.04 C:41 17.48 -12.76 31 1 -2 32 2 -1 33 3 -2 35 4 -2 5 26 2 6 26 1 7 27 1 30 8 -2 30 9 -1 34 10 -1 36 11 -1 37 12 -2 38 13 -1 14 27 2 15 21 1 15 28 1 16 17 1 16 29 1 17 34 1 18 19 1 18 32 1 19 33 1 20 23 1 20 31 1 21 36 1 22 24 1 22 34 1 23 38 1 24 37 1 25 27 1 28 25 -2 29 26 -1 28 30 1 29 35 1 30 31 1 31 36 1 32 35 1 32 37 1 33 36 1 33 38 1 34 35 1 37 38 1', 'C32H52O2', 468.373, 'C', 'jbcs04_742_1a', 1407, '', '', '1', 1, NULL, NULL),
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