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
(16964, 'Dendronpholide E', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:16]=[C:15]([C:17](=O)O[CH2:17001][CH3:17002])[C@@H:1]1[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C:5](=O)[CH2:6][CH2:7][C:8]([CH3:19])=[CH:9][CH2:10][CH:11]=[C:12]([CH3:20])[C@H:13](O)[CH2:14]1', 'C=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CCC(C)=CCC=C(C)[C@H](O)C1', '[CH2:125]=[C:144]([C:167](=O)O[CH2:61][CH3:15])[C@@H:39]1[CH2:25][CH2:40][C@@:79]([CH3:25])(O)[C:214](=O)[CH2:33][CH2:32][C:133]([CH3:16])=[CH:123][CH2:27][CH:125]=[C:135]([CH3:11])[C@H:74](O)[CH2:40]1', '27 27 C:16 14.74 -14.91 C:17002 20.81 -14.21 C:19 19.59 -6.52 C:20 17.16 -10.72 C:18 20.99 -12.11 O 17.16 -16.31 O 18.38 -10.02 O 13.52 -10.02 O 20.29 -13.32 C:9 18.38 -8.62 C:11 15.95 -8.62 C:17001 19.59 -14.91 C:10 17.16 -7.92 C:7 20.81 -8.62 C:6 20.81 -10.02 C:2 17.16 -12.11 C:3 18.38 -12.81 C:14 14.74 -12.11 O 18.38 -14.21 C:8 19.59 -7.92 C:12 15.95 -10.02 C:15 15.95 -14.21 C:17 17.16 -14.91 C:5 19.59 -10.72 C:13 14.74 -10.72 C:1 15.95 -12.81 C:4 19.59 -12.11 1 22 2 2 12 1 3 20 1 4 21 1 27 5 -1 6 23 2 7 24 2 25 8 -1 27 9 -2 10 13 1 10 20 2 11 13 1 11 21 2 12 19 1 14 15 1 14 20 1 15 24 1 16 17 1 16 26 1 17 27 1 18 25 1 18 26 1 19 23 1 21 25 1 22 23 1 26 22 -1 24 27 1', '27 27 C 14.74 -14.91 C 20.81 -14.21 C 19.59 -6.52 C 17.16 -10.72 C 20.99 -12.11 O 17.16 -16.31 O 18.38 -10.02 O 13.52 -10.02 O 20.29 -13.32 C 18.38 -8.62 C 15.95 -8.62 C 19.59 -14.91 C 17.16 -7.92 C 20.81 -8.62 C 20.81 -10.02 C 17.16 -12.11 C 18.38 -12.81 C 14.74 -12.11 O 18.38 -14.21 C 19.59 -7.92 C 15.95 -10.02 C 15.95 -14.21 C 17.16 -14.91 C 19.59 -10.72 C 14.74 -10.72 C 15.95 -12.81 C 19.59 -12.11 1 22 2 2 12 1 3 20 1 4 21 1 27 5 -1 6 23 2 7 24 2 25 8 -1 27 9 -2 10 13 1 10 20 2 11 13 1 11 21 2 12 19 1 14 15 1 14 20 1 15 24 1 16 17 1 16 26 1 17 27 1 18 25 1 18 26 1 19 23 1 21 25 1 22 23 1 26 22 -1 24 27 1', '27 27 C:125 14.74 -14.91 C:15 20.81 -14.21 C:16 19.59 -6.52 C:11 17.16 -10.72 C:25 20.99 -12.11 O 17.16 -16.31 O 18.38 -10.02 O 13.52 -10.02 O 20.29 -13.32 C:123 18.38 -8.62 C:125 15.95 -8.62 C:61 19.59 -14.91 C:27 17.16 -7.92 C:32 20.81 -8.62 C:33 20.81 -10.02 C:25 17.16 -12.11 C:40 18.38 -12.81 C:40 14.74 -12.11 O 18.38 -14.21 C:133 19.59 -7.92 C:135 15.95 -10.02 C:144 15.95 -14.21 C:167 17.16 -14.91 C:214 19.59 -10.72 C:74 14.74 -10.72 C:39 15.95 -12.81 C:79 19.59 -12.11 1 22 2 2 12 1 3 20 1 4 21 1 27 5 -1 6 23 2 7 24 2 25 8 -1 27 9 -2 10 13 1 10 20 2 11 13 1 11 21 2 12 19 1 14 15 1 14 20 1 15 24 1 16 17 1 16 26 1 17 27 1 18 25 1 18 26 1 19 23 1 21 25 1 22 23 1 26 22 -1 24 27 1', 'C22H34O5', 378.232, 'D', 'np08_1152_6', 4234, '', '', '1', 47, NULL, NULL),
(16965, 'Dendronpholide F', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O)[C@@H:1]3[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]2([CH3:20])O[C@H:13]2[CH2:14]3', 'C=C(C(=O)O)[C@@H]3CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C3', '[CH2:124]=[C:146]([C:169](=O)O)[C@@H:38]3[CH2:27][CH2:36][C@@:73]([CH3:25])(O)[C@@H:88]1[CH2:28][CH2:36][C@@:83]([CH3:21])(O1)[C@@H:76](O[C:172]([CH3:21])=O)[CH2:25][CH2:35][C@:61]2([CH3:18])O[C@H:59]2[CH2:32]3', '29 31 C:17 21.77 -9.30 C:9002 9.18 -11.92 C:18 17.46 -7.75 C:19 11.94 -10.52 C:20 16.37 -13.78 O 10.74 -10.10 O 23.11 -11.72 O 21.05 -12.93 O 16.12 -7.44 C:2 18.89 -9.40 C:10 14.11 -12.74 C:6 14.01 -8.38 C:3 17.59 -9.70 C:11 15.14 -11.77 C:7 12.86 -9.20 C:14 18.79 -11.72 O 11.55 -12.38 O 14.67 -10.52 O 17.59 -13.01 C:9001 10.48 -11.46 C:16 21.77 -11.72 C:15 21.05 -10.52 C:1 19.60 -10.52 C:9 12.86 -11.92 C:5 15.14 -9.20 C:13 17.46 -11.52 C:4 16.50 -8.78 C:8 13.29 -10.52 C:12 16.37 -12.38 1 22 2 2 20 1 27 3 -1 28 4 -2 29 5 -2 6 20 2 7 21 2 8 21 1 27 9 -2 10 13 1 10 23 1 11 14 1 11 24 1 12 15 1 12 25 1 13 27 1 14 29 1 15 28 1 16 23 1 16 26 1 17 20 1 24 17 -2 25 18 -1 18 28 1 26 19 -2 19 29 1 21 22 1 23 22 -1 24 28 1 25 27 1 26 29 1', '29 31 C 21.77 -9.30 C 9.18 -11.92 C 17.46 -7.75 C 11.94 -10.52 C 16.37 -13.78 O 10.74 -10.10 O 23.11 -11.72 O 21.05 -12.93 O 16.12 -7.44 C 18.89 -9.40 C 14.11 -12.74 C 14.01 -8.38 C 17.59 -9.70 C 15.14 -11.77 C 12.86 -9.20 C 18.79 -11.72 O 11.55 -12.38 O 14.67 -10.52 O 17.59 -13.01 C 10.48 -11.46 C 21.77 -11.72 C 21.05 -10.52 C 19.60 -10.52 C 12.86 -11.92 C 15.14 -9.20 C 17.46 -11.52 C 16.50 -8.78 C 13.29 -10.52 C 16.37 -12.38 1 22 2 2 20 1 27 3 -1 28 4 -2 29 5 -2 6 20 2 7 21 2 8 21 1 27 9 -2 10 13 1 10 23 1 11 14 1 11 24 1 12 15 1 12 25 1 13 27 1 14 29 1 15 28 1 16 23 1 16 26 1 17 20 1 24 17 -2 25 18 -1 18 28 1 26 19 -2 19 29 1 21 22 1 23 22 -1 24 28 1 25 27 1 26 29 1', '29 31 C:124 21.77 -9.30 C:21 9.18 -11.92 C:25 17.46 -7.75 C:21 11.94 -10.52 C:18 16.37 -13.78 O 10.74 -10.10 O 23.11 -11.72 O 21.05 -12.93 O 16.12 -7.44 C:27 18.89 -9.40 C:25 14.11 -12.74 C:28 14.01 -8.38 C:36 17.59 -9.70 C:35 15.14 -11.77 C:36 12.86 -9.20 C:32 18.79 -11.72 O 11.55 -12.38 O 14.67 -10.52 O 17.59 -13.01 C:172 10.48 -11.46 C:169 21.77 -11.72 C:146 21.05 -10.52 C:38 19.60 -10.52 C:76 12.86 -11.92 C:88 15.14 -9.20 C:59 17.46 -11.52 C:73 16.50 -8.78 C:83 13.29 -10.52 C:61 16.37 -12.38 1 22 2 2 20 1 27 3 -1 28 4 -2 29 5 -2 6 20 2 7 21 2 8 21 1 27 9 -2 10 13 1 10 23 1 11 14 1 11 24 1 12 15 1 12 25 1 13 27 1 14 29 1 15 28 1 16 23 1 16 26 1 17 20 1 24 17 -2 25 18 -1 18 28 1 26 19 -2 19 29 1 21 22 1 23 22 -1 24 28 1 25 27 1 26 29 1', 'C22H34O7', 410.231, 'D', 'np08_1152_7', 4234, '', '', '1', 47, NULL, NULL),
(16966, 'Dendronpholide G', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O[CH3:16001])[C@@H:1]3[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]2([CH3:20])O[C@H:13]2[CH2:14]3', 'C=C(C(=O)OC)[C@@H]3CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C3', '[CH2:125]=[C:145]([C:168](=O)O[CH3:53])[C@@H:39]3[CH2:27][CH2:37][C@@:74]([CH3:26])(O)[C@@H:89]1[CH2:29][CH2:37][C@@:84]([CH3:22])(O1)[C@@H:77](O[C:173]([CH3:22])=O)[CH2:25][CH2:36][C@:62]2([CH3:18])O[C@H:60]2[CH2:33]3', '30 32 C:17 21.73 -9.08 C:16001 21.73 -13.93 C:9002 9.17 -11.70 C:18 17.45 -7.53 C:19 11.94 -10.29 C:20 16.36 -13.56 O 10.74 -9.87 O 23.11 -11.50 O 16.12 -7.22 C:2 18.88 -9.17 C:10 14.11 -12.52 C:6 14.01 -8.16 C:3 17.58 -9.47 C:11 15.14 -11.55 C:7 12.86 -8.98 C:14 18.78 -11.50 O 21.05 -12.71 O 11.55 -12.16 O 14.67 -10.29 O 17.58 -12.79 C:9001 10.47 -11.24 C:15 21.05 -10.29 C:16 21.73 -11.50 C:1 19.59 -10.29 C:9 12.86 -11.70 C:5 15.14 -8.98 C:13 17.45 -11.30 C:4 16.49 -8.56 C:8 13.29 -10.29 C:12 16.36 -12.16 1 22 2 2 17 1 3 21 1 28 4 -1 29 5 -2 30 6 -2 7 21 2 8 23 2 28 9 -2 10 13 1 10 24 1 11 14 1 11 25 1 12 15 1 12 26 1 13 28 1 14 30 1 15 29 1 16 24 1 16 27 1 17 23 1 18 21 1 25 18 -2 26 19 -1 19 29 1 27 20 -2 20 30 1 22 23 1 24 22 -1 25 29 1 26 28 1 27 30 1', '30 32 C 21.73 -9.08 C 21.73 -13.93 C 9.17 -11.70 C 17.45 -7.53 C 11.94 -10.29 C 16.36 -13.56 O 10.74 -9.87 O 23.11 -11.50 O 16.12 -7.22 C 18.88 -9.17 C 14.11 -12.52 C 14.01 -8.16 C 17.58 -9.47 C 15.14 -11.55 C 12.86 -8.98 C 18.78 -11.50 O 21.05 -12.71 O 11.55 -12.16 O 14.67 -10.29 O 17.58 -12.79 C 10.47 -11.24 C 21.05 -10.29 C 21.73 -11.50 C 19.59 -10.29 C 12.86 -11.70 C 15.14 -8.98 C 17.45 -11.30 C 16.49 -8.56 C 13.29 -10.29 C 16.36 -12.16 1 22 2 2 17 1 3 21 1 28 4 -1 29 5 -2 30 6 -2 7 21 2 8 23 2 28 9 -2 10 13 1 10 24 1 11 14 1 11 25 1 12 15 1 12 26 1 13 28 1 14 30 1 15 29 1 16 24 1 16 27 1 17 23 1 18 21 1 25 18 -2 26 19 -1 19 29 1 27 20 -2 20 30 1 22 23 1 24 22 -1 25 29 1 26 28 1 27 30 1', '30 32 C:125 21.73 -9.08 C:53 21.73 -13.93 C:22 9.17 -11.70 C:26 17.45 -7.53 C:22 11.94 -10.29 C:18 16.36 -13.56 O 10.74 -9.87 O 23.11 -11.50 O 16.12 -7.22 C:27 18.88 -9.17 C:25 14.11 -12.52 C:29 14.01 -8.16 C:37 17.58 -9.47 C:36 15.14 -11.55 C:37 12.86 -8.98 C:33 18.78 -11.50 O 21.05 -12.71 O 11.55 -12.16 O 14.67 -10.29 O 17.58 -12.79 C:173 10.47 -11.24 C:145 21.05 -10.29 C:168 21.73 -11.50 C:39 19.59 -10.29 C:77 12.86 -11.70 C:89 15.14 -8.98 C:60 17.45 -11.30 C:74 16.49 -8.56 C:84 13.29 -10.29 C:62 16.36 -12.16 1 22 2 2 17 1 3 21 1 28 4 -1 29 5 -2 30 6 -2 7 21 2 8 23 2 28 9 -2 10 13 1 10 24 1 11 14 1 11 25 1 12 15 1 12 26 1 13 28 1 14 30 1 15 29 1 16 24 1 16 27 1 17 23 1 18 21 1 25 18 -2 26 19 -1 19 29 1 27 20 -2 20 30 1 22 23 1 24 22 -1 25 29 1 26 28 1 27 30 1', 'C23H36O7', 424.242, 'D', 'np08_1152_8', 4234, '', '', '1', 47, NULL, NULL),
(16967, 'Dendronpholide I', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O)[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]([CH3:20])(O)[C@H:13](O)[CH2:14]2', 'C=C(C(=O)O)[C@@H]2CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@](C)(O)[C@H](O)C2', '[CH2:128]=[C:141]([C:166](=O)O)[C@@H:36]2[CH2:31][CH2:35][C@@:73]([CH3:25])(O)[C@@H:88]1[CH2:29][CH2:36][C@@:84]([CH3:24])(O1)[C@@H:78](O[C:171]([CH3:22])=O)[CH2:23][CH2:36][C@:72]([CH3:24])(O)[C@H:78](O)[CH2:25]2', '30 31 C:17 21.73 -9.31 C:9002 9.17 -11.92 C:20 17.18 -13.53 C:18 17.46 -7.77 C:19 11.94 -10.51 O 10.74 -10.09 O 23.11 -11.77 O 21.02 -12.94 O 17.18 -10.15 O 15.79 -13.67 O 16.13 -7.46 C:2 18.90 -9.40 C:10 14.11 -12.75 C:6 14.01 -8.39 C:11 15.14 -11.77 C:3 17.59 -9.70 C:7 12.85 -9.21 C:14 18.80 -11.77 O 11.55 -12.39 O 14.67 -10.51 C:9001 10.47 -11.46 C:16 21.73 -11.77 C:15 21.02 -10.51 C:13 17.46 -11.52 C:1 19.61 -10.51 C:9 12.85 -11.92 C:5 15.14 -9.21 C:12 16.37 -12.39 C:4 16.50 -8.79 C:8 13.28 -10.51 1 23 2 2 21 1 28 3 -2 29 4 -1 30 5 -2 6 21 2 7 22 2 8 22 1 24 9 -2 28 10 -1 29 11 -2 12 16 1 12 25 1 13 15 1 13 26 1 14 17 1 14 27 1 15 28 1 16 29 1 17 30 1 18 24 1 18 25 1 19 21 1 26 19 -2 27 20 -1 20 30 1 22 23 1 25 23 -1 24 28 1 26 30 1 27 29 1', '30 31 C 21.73 -9.31 C 9.17 -11.92 C 17.18 -13.53 C 17.46 -7.77 C 11.94 -10.51 O 10.74 -10.09 O 23.11 -11.77 O 21.02 -12.94 O 17.18 -10.15 O 15.79 -13.67 O 16.13 -7.46 C 18.90 -9.40 C 14.11 -12.75 C 14.01 -8.39 C 15.14 -11.77 C 17.59 -9.70 C 12.85 -9.21 C 18.80 -11.77 O 11.55 -12.39 O 14.67 -10.51 C 10.47 -11.46 C 21.73 -11.77 C 21.02 -10.51 C 17.46 -11.52 C 19.61 -10.51 C 12.85 -11.92 C 15.14 -9.21 C 16.37 -12.39 C 16.50 -8.79 C 13.28 -10.51 1 23 2 2 21 1 28 3 -2 29 4 -1 30 5 -2 6 21 2 7 22 2 8 22 1 24 9 -2 28 10 -1 29 11 -2 12 16 1 12 25 1 13 15 1 13 26 1 14 17 1 14 27 1 15 28 1 16 29 1 17 30 1 18 24 1 18 25 1 19 21 1 26 19 -2 27 20 -1 20 30 1 22 23 1 25 23 -1 24 28 1 26 30 1 27 29 1', '30 31 C:128 21.73 -9.31 C:22 9.17 -11.92 C:24 17.18 -13.53 C:25 17.46 -7.77 C:24 11.94 -10.51 O 10.74 -10.09 O 23.11 -11.77 O 21.02 -12.94 O 17.18 -10.15 O 15.79 -13.67 O 16.13 -7.46 C:31 18.90 -9.40 C:23 14.11 -12.75 C:29 14.01 -8.39 C:36 15.14 -11.77 C:35 17.59 -9.70 C:36 12.85 -9.21 C:25 18.80 -11.77 O 11.55 -12.39 O 14.67 -10.51 C:171 10.47 -11.46 C:166 21.73 -11.77 C:141 21.02 -10.51 C:78 17.46 -11.52 C:36 19.61 -10.51 C:78 12.85 -11.92 C:88 15.14 -9.21 C:72 16.37 -12.39 C:73 16.50 -8.79 C:84 13.28 -10.51 1 23 2 2 21 1 28 3 -2 29 4 -1 30 5 -2 6 21 2 7 22 2 8 22 1 24 9 -2 28 10 -1 29 11 -2 12 16 1 12 25 1 13 15 1 13 26 1 14 17 1 14 27 1 15 28 1 16 29 1 17 30 1 18 24 1 18 25 1 19 21 1 26 19 -2 27 20 -1 20 30 1 22 23 1 25 23 -1 24 28 1 26 30 1 27 29 1', 'C22H36O8', 428.231, 'D', 'np08_1152_10', 4234, '', '', '1', 47, NULL, NULL),
(16968, 'Dendronpholide J', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O)[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O)[CH2:10][CH2:11][C@:12]([CH3:20])(O)[C@@H:13](O[C:13001]([CH3:13002])=O)[CH2:14]2', 'C=C(C(=O)O)[C@@H]2CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C2', '[CH2:131]=[C:140]([C:166](=O)O)[C@@H:36]2[CH2:29][CH2:32][C@@:72]([CH3:28])(O)[C@@H:89]1[CH2:28][CH2:36][C@@:82]([CH3:21])(O1)[C@@H:77](O)[CH2:24][CH2:37][C@:73]([CH3:26])(O)[C@@H:80](O[C:171]([CH3:22])=O)[CH2:23]2', '30 31 C:17 20.52 -8.82 C:13002 18.23 -14.16 C:18 16.25 -7.27 C:20 15.97 -13.03 C:19 10.73 -10.02 O 18.94 -11.85 O 21.91 -11.28 O 19.81 -12.45 O 10.34 -11.90 O 14.92 -6.96 O 14.58 -13.17 C:10 12.89 -12.26 C:2 17.69 -8.91 C:6 12.79 -7.90 C:11 13.93 -11.28 C:3 16.38 -9.21 C:7 11.64 -8.72 C:14 17.59 -11.28 O 16.57 -12.39 O 13.46 -10.02 C:13001 17.91 -12.80 C:16 20.52 -11.28 C:15 19.81 -10.02 C:9 11.64 -11.43 C:1 18.40 -10.02 C:5 13.93 -8.72 C:13 16.25 -11.03 C:4 15.30 -8.30 C:12 15.17 -11.90 C:8 12.06 -10.02 1 23 2 2 21 1 28 3 -1 29 4 -2 30 5 -2 6 21 2 7 22 2 8 22 1 24 9 -2 28 10 -2 29 11 -1 12 15 1 12 24 1 13 16 1 13 25 1 14 17 1 14 26 1 15 29 1 16 28 1 17 30 1 18 25 1 18 27 1 19 21 1 27 19 -2 26 20 -1 20 30 1 22 23 1 25 23 -1 24 30 1 26 28 1 27 29 1', '30 31 C 20.52 -8.82 C 18.23 -14.16 C 16.25 -7.27 C 15.97 -13.03 C 10.73 -10.02 O 18.94 -11.85 O 21.91 -11.28 O 19.81 -12.45 O 10.34 -11.90 O 14.92 -6.96 O 14.58 -13.17 C 12.89 -12.26 C 17.69 -8.91 C 12.79 -7.90 C 13.93 -11.28 C 16.38 -9.21 C 11.64 -8.72 C 17.59 -11.28 O 16.57 -12.39 O 13.46 -10.02 C 17.91 -12.80 C 20.52 -11.28 C 19.81 -10.02 C 11.64 -11.43 C 18.40 -10.02 C 13.93 -8.72 C 16.25 -11.03 C 15.30 -8.30 C 15.17 -11.90 C 12.06 -10.02 1 23 2 2 21 1 28 3 -1 29 4 -2 30 5 -2 6 21 2 7 22 2 8 22 1 24 9 -2 28 10 -2 29 11 -1 12 15 1 12 24 1 13 16 1 13 25 1 14 17 1 14 26 1 15 29 1 16 28 1 17 30 1 18 25 1 18 27 1 19 21 1 27 19 -2 26 20 -1 20 30 1 22 23 1 25 23 -1 24 30 1 26 28 1 27 29 1', '30 31 C:131 20.52 -8.82 C:22 18.23 -14.16 C:28 16.25 -7.27 C:26 15.97 -13.03 C:21 10.73 -10.02 O 18.94 -11.85 O 21.91 -11.28 O 19.81 -12.45 O 10.34 -11.90 O 14.92 -6.96 O 14.58 -13.17 C:24 12.89 -12.26 C:29 17.69 -8.91 C:28 12.79 -7.90 C:37 13.93 -11.28 C:32 16.38 -9.21 C:36 11.64 -8.72 C:23 17.59 -11.28 O 16.57 -12.39 O 13.46 -10.02 C:171 17.91 -12.80 C:166 20.52 -11.28 C:140 19.81 -10.02 C:77 11.64 -11.43 C:36 18.40 -10.02 C:89 13.93 -8.72 C:80 16.25 -11.03 C:72 15.30 -8.30 C:73 15.17 -11.90 C:82 12.06 -10.02 1 23 2 2 21 1 28 3 -1 29 4 -2 30 5 -2 6 21 2 7 22 2 8 22 1 24 9 -2 28 10 -2 29 11 -1 12 15 1 12 24 1 13 16 1 13 25 1 14 17 1 14 26 1 15 29 1 16 28 1 17 30 1 18 25 1 18 27 1 19 21 1 27 19 -2 26 20 -1 20 30 1 22 23 1 25 23 -1 24 30 1 26 28 1 27 29 1', 'C22H36O8', 428.231, 'D', 'np08_1152_11', 4234, '', '', '1', 47, NULL, NULL),
(16969, 'Dendronpholide K', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O)[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]([CH3:20])(O[CH3:12001])[C@H:13](O)[CH2:14]2', 'C=C(C(=O)O)[C@@H]2CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C2', '[CH2:127]=[C:141]([C:165](=O)O)[C@@H:36]2[CH2:30][CH2:34][C@@:72]([CH3:25])(O)[C@@H:88]1[CH2:29][CH2:36][C@@:83]([CH3:23])(O1)[C@@H:77](O[C:171]([CH3:21])=O)[CH2:22][CH2:30][C@:77]([CH3:17])(O[CH3:49])[C@H:77](O)[CH2:25]2', '31 32 C:17 21.74 -8.75 C:12001 16.62 -14.25 C:9002 9.17 -11.36 C:18 17.47 -7.21 C:20 17.19 -12.97 C:19 11.95 -9.95 O 10.75 -9.53 O 23.12 -11.21 O 21.03 -12.38 O 17.19 -9.59 O 16.14 -6.90 C:2 18.91 -8.84 C:6 14.02 -7.83 C:10 14.12 -12.19 C:3 17.60 -9.14 C:11 15.15 -11.21 C:7 12.86 -8.65 C:14 18.81 -11.21 O 15.80 -13.11 O 11.56 -11.83 O 14.68 -9.95 C:9001 10.48 -10.90 C:16 21.74 -11.21 C:15 21.03 -9.95 C:13 17.47 -10.96 C:1 19.62 -9.95 C:5 15.15 -8.65 C:9 12.86 -11.36 C:4 16.52 -8.23 C:12 16.39 -11.83 C:8 13.29 -9.95 1 24 2 2 19 1 3 22 1 29 4 -1 30 5 -2 31 6 -2 7 22 2 8 23 2 9 23 1 25 10 -2 29 11 -2 12 15 1 12 26 1 13 17 1 13 27 1 14 16 1 14 28 1 15 29 1 16 30 1 17 31 1 18 25 1 18 26 1 30 19 -1 20 22 1 28 20 -2 27 21 -1 21 31 1 23 24 1 26 24 -1 25 30 1 27 29 1 28 31 1', '31 32 C 21.74 -8.75 C 16.62 -14.25 C 9.17 -11.36 C 17.47 -7.21 C 17.19 -12.97 C 11.95 -9.95 O 10.75 -9.53 O 23.12 -11.21 O 21.03 -12.38 O 17.19 -9.59 O 16.14 -6.90 C 18.91 -8.84 C 14.02 -7.83 C 14.12 -12.19 C 17.60 -9.14 C 15.15 -11.21 C 12.86 -8.65 C 18.81 -11.21 O 15.80 -13.11 O 11.56 -11.83 O 14.68 -9.95 C 10.48 -10.90 C 21.74 -11.21 C 21.03 -9.95 C 17.47 -10.96 C 19.62 -9.95 C 15.15 -8.65 C 12.86 -11.36 C 16.52 -8.23 C 16.39 -11.83 C 13.29 -9.95 1 24 2 2 19 1 3 22 1 29 4 -1 30 5 -2 31 6 -2 7 22 2 8 23 2 9 23 1 25 10 -2 29 11 -2 12 15 1 12 26 1 13 17 1 13 27 1 14 16 1 14 28 1 15 29 1 16 30 1 17 31 1 18 25 1 18 26 1 30 19 -1 20 22 1 28 20 -2 27 21 -1 21 31 1 23 24 1 26 24 -1 25 30 1 27 29 1 28 31 1', '31 32 C:127 21.74 -8.75 C:49 16.62 -14.25 C:21 9.17 -11.36 C:25 17.47 -7.21 C:17 17.19 -12.97 C:23 11.95 -9.95 O 10.75 -9.53 O 23.12 -11.21 O 21.03 -12.38 O 17.19 -9.59 O 16.14 -6.90 C:30 18.91 -8.84 C:29 14.02 -7.83 C:22 14.12 -12.19 C:34 17.60 -9.14 C:30 15.15 -11.21 C:36 12.86 -8.65 C:25 18.81 -11.21 O 15.80 -13.11 O 11.56 -11.83 O 14.68 -9.95 C:171 10.48 -10.90 C:165 21.74 -11.21 C:141 21.03 -9.95 C:77 17.47 -10.96 C:36 19.62 -9.95 C:88 15.15 -8.65 C:77 12.86 -11.36 C:72 16.52 -8.23 C:77 16.39 -11.83 C:83 13.29 -9.95 1 24 2 2 19 1 3 22 1 29 4 -1 30 5 -2 31 6 -2 7 22 2 8 23 2 9 23 1 25 10 -2 29 11 -2 12 15 1 12 26 1 13 17 1 13 27 1 14 16 1 14 28 1 15 29 1 16 30 1 17 31 1 18 25 1 18 26 1 30 19 -1 20 22 1 28 20 -2 27 21 -1 21 31 1 23 24 1 26 24 -1 25 30 1 27 29 1 28 31 1', 'C23H38O8', 442.241, 'D', 'np08_1152_12', 4234, '', '', '1', 47, NULL, NULL),
(16970, 'Dendronpholide L', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O[CH2:16001][CH3:16002])[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]([CH3:20])(O)[C@@H:13](O)[CH2:14]2', 'C=C(C(=O)OCC)[C@@H]2CC[C@@](C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@H](O)C2', '[CH2:124]=[C:145]([C:168](=O)O[CH2:61][CH3:15])[C@@H:34]2[CH2:32][CH2:25][C@@:72]([CH3:24])(O)[C@H:89]1[CH2:27][CH2:36][C@@:83]([CH3:21])(O1)[C@@H:78](O[C:171]([CH3:21])=O)[CH2:22][CH2:38][C@:74]([CH3:27])(O)[C@@H:68](O)[CH2:22]2', '32 33 C:17 21.68 -8.48 C:16002 20.98 -14.54 C:9002 9.14 -11.13 C:20 17.14 -12.69 C:18 17.42 -6.93 C:19 11.90 -9.67 O 10.68 -9.28 O 23.08 -10.93 O 17.14 -9.28 O 15.75 -12.83 O 16.09 -6.62 C:16001 21.68 -13.32 C:2 18.86 -8.57 C:6 13.96 -7.56 C:10 14.06 -11.92 C:3 17.55 -8.87 C:11 15.10 -10.93 C:7 12.81 -8.38 C:14 18.76 -10.93 O 20.98 -12.11 O 11.52 -11.56 O 14.63 -9.67 C:9001 10.44 -10.65 C:15 20.98 -9.67 C:16 21.68 -10.93 C:13 17.42 -10.65 C:1 19.57 -9.67 C:5 15.10 -8.38 C:9 12.81 -11.08 C:12 16.34 -11.56 C:4 16.47 -7.96 C:8 13.23 -9.67 1 24 2 2 12 1 3 23 1 30 4 -2 31 5 -1 32 6 -2 7 23 2 8 25 2 26 9 -1 30 10 -1 31 11 -2 12 20 1 13 16 1 13 27 1 14 18 1 14 28 1 15 17 1 15 29 1 16 31 1 17 30 1 18 32 1 19 26 1 19 27 1 20 25 1 21 23 1 29 21 -2 28 22 -2 22 32 1 24 25 1 27 24 -1 26 30 1 28 31 1 29 32 1', '32 33 C 21.68 -8.48 C 20.98 -14.54 C 9.14 -11.13 C 17.14 -12.69 C 17.42 -6.93 C 11.90 -9.67 O 10.68 -9.28 O 23.08 -10.93 O 17.14 -9.28 O 15.75 -12.83 O 16.09 -6.62 C 21.68 -13.32 C 18.86 -8.57 C 13.96 -7.56 C 14.06 -11.92 C 17.55 -8.87 C 15.10 -10.93 C 12.81 -8.38 C 18.76 -10.93 O 20.98 -12.11 O 11.52 -11.56 O 14.63 -9.67 C 10.44 -10.65 C 20.98 -9.67 C 21.68 -10.93 C 17.42 -10.65 C 19.57 -9.67 C 15.10 -8.38 C 12.81 -11.08 C 16.34 -11.56 C 16.47 -7.96 C 13.23 -9.67 1 24 2 2 12 1 3 23 1 30 4 -2 31 5 -1 32 6 -2 7 23 2 8 25 2 26 9 -1 30 10 -1 31 11 -2 12 20 1 13 16 1 13 27 1 14 18 1 14 28 1 15 17 1 15 29 1 16 31 1 17 30 1 18 32 1 19 26 1 19 27 1 20 25 1 21 23 1 29 21 -2 28 22 -2 22 32 1 24 25 1 27 24 -1 26 30 1 28 31 1 29 32 1', '32 33 C:124 21.68 -8.48 C:15 20.98 -14.54 C:21 9.14 -11.13 C:27 17.14 -12.69 C:24 17.42 -6.93 C:21 11.90 -9.67 O 10.68 -9.28 O 23.08 -10.93 O 17.14 -9.28 O 15.75 -12.83 O 16.09 -6.62 C:61 21.68 -13.32 C:32 18.86 -8.57 C:27 13.96 -7.56 C:22 14.06 -11.92 C:25 17.55 -8.87 C:38 15.10 -10.93 C:36 12.81 -8.38 C:22 18.76 -10.93 O 20.98 -12.11 O 11.52 -11.56 O 14.63 -9.67 C:171 10.44 -10.65 C:145 20.98 -9.67 C:168 21.68 -10.93 C:68 17.42 -10.65 C:34 19.57 -9.67 C:89 15.10 -8.38 C:78 12.81 -11.08 C:74 16.34 -11.56 C:72 16.47 -7.96 C:83 13.23 -9.67 1 24 2 2 12 1 3 23 1 30 4 -2 31 5 -1 32 6 -2 7 23 2 8 25 2 26 9 -1 30 10 -1 31 11 -2 12 20 1 13 16 1 13 27 1 14 18 1 14 28 1 15 17 1 15 29 1 16 31 1 17 30 1 18 32 1 19 26 1 19 27 1 20 25 1 21 23 1 29 21 -2 28 22 -2 22 32 1 24 25 1 27 24 -1 26 30 1 28 31 1 29 32 1', 'C24H40O8', 456.252, 'D', 'np08_1152_13', 4234, '', '', '1', 47, NULL, NULL),
(16971, 'Dendronpholide M', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O[CH3:16001])[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]([CH3:20])(O)[C@@H:13](O)[CH2:14]2', 'C=C(C(=O)OC)[C@@H]2CC[C@@](C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@H](O)C2', '[CH2:124]=[C:145]([C:168](=O)O[CH3:52])[C@@H:34]2[CH2:32][CH2:25][C@@:72]([CH3:24])(O)[C@H:89]1[CH2:26][CH2:36][C@@:83]([CH3:21])(O1)[C@@H:78](O[C:171]([CH3:22])=O)[CH2:22][CH2:38][C@:74]([CH3:27])(O)[C@@H:68](O)[CH2:22]2', '31 32 C:17 21.68 -9.10 C:16001 21.68 -13.94 C:9002 9.14 -11.75 C:20 17.14 -13.31 C:18 17.42 -7.55 C:19 11.90 -10.29 O 10.68 -9.90 O 23.08 -11.55 O 17.14 -9.90 O 15.75 -13.45 O 16.09 -7.24 C:2 18.86 -9.19 C:10 14.06 -12.54 C:6 13.96 -8.18 C:3 17.55 -9.49 C:11 15.10 -11.55 C:7 12.81 -9.00 C:14 18.76 -11.55 O 20.98 -12.73 O 11.52 -12.18 O 14.63 -10.29 C:9001 10.44 -11.27 C:15 20.98 -10.29 C:16 21.68 -11.55 C:13 17.42 -11.27 C:1 19.57 -10.29 C:9 12.81 -11.70 C:5 15.10 -9.00 C:12 16.34 -12.18 C:4 16.47 -8.58 C:8 13.23 -10.29 1 23 2 2 19 1 3 22 1 29 4 -2 30 5 -1 31 6 -2 7 22 2 8 24 2 25 9 -1 29 10 -1 30 11 -2 12 15 1 12 26 1 13 16 1 13 27 1 14 17 1 14 28 1 15 30 1 16 29 1 17 31 1 18 25 1 18 26 1 19 24 1 20 22 1 27 20 -2 28 21 -2 21 31 1 23 24 1 26 23 -1 25 29 1 27 31 1 28 30 1', '31 32 C 21.68 -9.10 C 21.68 -13.94 C 9.14 -11.75 C 17.14 -13.31 C 17.42 -7.55 C 11.90 -10.29 O 10.68 -9.90 O 23.08 -11.55 O 17.14 -9.90 O 15.75 -13.45 O 16.09 -7.24 C 18.86 -9.19 C 14.06 -12.54 C 13.96 -8.18 C 17.55 -9.49 C 15.10 -11.55 C 12.81 -9.00 C 18.76 -11.55 O 20.98 -12.73 O 11.52 -12.18 O 14.63 -10.29 C 10.44 -11.27 C 20.98 -10.29 C 21.68 -11.55 C 17.42 -11.27 C 19.57 -10.29 C 12.81 -11.70 C 15.10 -9.00 C 16.34 -12.18 C 16.47 -8.58 C 13.23 -10.29 1 23 2 2 19 1 3 22 1 29 4 -2 30 5 -1 31 6 -2 7 22 2 8 24 2 25 9 -1 29 10 -1 30 11 -2 12 15 1 12 26 1 13 16 1 13 27 1 14 17 1 14 28 1 15 30 1 16 29 1 17 31 1 18 25 1 18 26 1 19 24 1 20 22 1 27 20 -2 28 21 -2 21 31 1 23 24 1 26 23 -1 25 29 1 27 31 1 28 30 1', '31 32 C:124 21.68 -9.10 C:52 21.68 -13.94 C:22 9.14 -11.75 C:27 17.14 -13.31 C:24 17.42 -7.55 C:21 11.90 -10.29 O 10.68 -9.90 O 23.08 -11.55 O 17.14 -9.90 O 15.75 -13.45 O 16.09 -7.24 C:32 18.86 -9.19 C:22 14.06 -12.54 C:26 13.96 -8.18 C:25 17.55 -9.49 C:38 15.10 -11.55 C:36 12.81 -9.00 C:22 18.76 -11.55 O 20.98 -12.73 O 11.52 -12.18 O 14.63 -10.29 C:171 10.44 -11.27 C:145 20.98 -10.29 C:168 21.68 -11.55 C:68 17.42 -11.27 C:34 19.57 -10.29 C:78 12.81 -11.70 C:89 15.10 -9.00 C:74 16.34 -12.18 C:72 16.47 -8.58 C:83 13.23 -10.29 1 23 2 2 19 1 3 22 1 29 4 -2 30 5 -1 31 6 -2 7 22 2 8 24 2 25 9 -1 29 10 -1 30 11 -2 12 15 1 12 26 1 13 16 1 13 27 1 14 17 1 14 28 1 15 30 1 16 29 1 17 31 1 18 25 1 18 26 1 19 24 1 20 22 1 27 20 -2 28 21 -2 21 31 1 23 24 1 26 23 -1 25 29 1 27 31 1 28 30 1', 'C23H38O8', 442.241, 'D', 'np08_1152_14', 4234, '', '', '1', 47, NULL, NULL),
(16972, 'Dendronpholide N', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O[CH2:16001][CH3:16002])[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH2:11][C@:12]([CH3:20])(O)[C@H:13](O[CH3:13001])[CH2:14]2', 'C=C(C(=O)OCC)[C@@H]2CC[C@@](C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC[C@](C)(O)[C@H](OC)C2', '[CH2:123]=[C:146]([C:168](=O)O[CH2:61][CH3:15])[C@@H:34]2[CH2:31][CH2:26][C@@:72]([CH3:24])(O)[C@H:89]1[CH2:27][CH2:36][C@@:83]([CH3:21])(O1)[C@@H:78](O[C:171]([CH3:21])=O)[CH2:23][CH2:38][C@:75]([CH3:25])(O)[C@H:81](O[CH3:60])[CH2:30]2', '33 34 C:17 21.68 -8.48 C:16002 20.98 -14.53 C:13001 19.05 -12.45 C:9002 9.14 -11.13 C:18 17.42 -6.93 C:20 17.14 -12.69 C:19 11.90 -9.67 O 10.68 -9.28 O 23.08 -10.93 O 16.09 -6.62 O 15.75 -12.83 C:16001 21.68 -13.32 C:2 18.86 -8.57 C:10 14.06 -11.92 C:6 13.96 -7.56 C:3 17.55 -8.87 C:11 15.10 -10.93 C:7 12.81 -8.38 C:14 18.76 -10.93 O 17.72 -12.02 O 20.98 -12.11 O 11.52 -11.56 O 14.63 -9.67 C:9001 10.44 -10.65 C:15 20.98 -9.67 C:16 21.68 -10.93 C:1 19.57 -9.67 C:9 12.81 -11.08 C:5 15.10 -8.38 C:13 17.42 -10.65 C:4 16.47 -7.96 C:12 16.34 -11.56 C:8 13.23 -9.67 1 25 2 2 12 1 3 20 1 4 24 1 31 5 -1 32 6 -2 33 7 -2 8 24 2 9 26 2 31 10 -2 32 11 -1 12 21 1 13 16 1 13 27 1 14 17 1 14 28 1 15 18 1 15 29 1 16 31 1 17 32 1 18 33 1 19 27 1 19 30 1 30 20 -1 21 26 1 22 24 1 28 22 -2 29 23 -2 23 33 1 25 26 1 27 25 -1 28 33 1 29 31 1 30 32 1', '33 34 C 21.68 -8.48 C 20.98 -14.53 C 19.05 -12.45 C 9.14 -11.13 C 17.42 -6.93 C 17.14 -12.69 C 11.90 -9.67 O 10.68 -9.28 O 23.08 -10.93 O 16.09 -6.62 O 15.75 -12.83 C 21.68 -13.32 C 18.86 -8.57 C 14.06 -11.92 C 13.96 -7.56 C 17.55 -8.87 C 15.10 -10.93 C 12.81 -8.38 C 18.76 -10.93 O 17.72 -12.02 O 20.98 -12.11 O 11.52 -11.56 O 14.63 -9.67 C 10.44 -10.65 C 20.98 -9.67 C 21.68 -10.93 C 19.57 -9.67 C 12.81 -11.08 C 15.10 -8.38 C 17.42 -10.65 C 16.47 -7.96 C 16.34 -11.56 C 13.23 -9.67 1 25 2 2 12 1 3 20 1 4 24 1 31 5 -1 32 6 -2 33 7 -2 8 24 2 9 26 2 31 10 -2 32 11 -1 12 21 1 13 16 1 13 27 1 14 17 1 14 28 1 15 18 1 15 29 1 16 31 1 17 32 1 18 33 1 19 27 1 19 30 1 30 20 -1 21 26 1 22 24 1 28 22 -2 29 23 -2 23 33 1 25 26 1 27 25 -1 28 33 1 29 31 1 30 32 1', '33 34 C:123 21.68 -8.48 C:15 20.98 -14.53 C:60 19.05 -12.45 C:21 9.14 -11.13 C:24 17.42 -6.93 C:25 17.14 -12.69 C:21 11.90 -9.67 O 10.68 -9.28 O 23.08 -10.93 O 16.09 -6.62 O 15.75 -12.83 C:61 21.68 -13.32 C:31 18.86 -8.57 C:23 14.06 -11.92 C:27 13.96 -7.56 C:26 17.55 -8.87 C:38 15.10 -10.93 C:36 12.81 -8.38 C:30 18.76 -10.93 O 17.72 -12.02 O 20.98 -12.11 O 11.52 -11.56 O 14.63 -9.67 C:171 10.44 -10.65 C:146 20.98 -9.67 C:168 21.68 -10.93 C:34 19.57 -9.67 C:78 12.81 -11.08 C:89 15.10 -8.38 C:81 17.42 -10.65 C:72 16.47 -7.96 C:75 16.34 -11.56 C:83 13.23 -9.67 1 25 2 2 12 1 3 20 1 4 24 1 31 5 -1 32 6 -2 33 7 -2 8 24 2 9 26 2 31 10 -2 32 11 -1 12 21 1 13 16 1 13 27 1 14 17 1 14 28 1 15 18 1 15 29 1 16 31 1 17 32 1 18 33 1 19 27 1 19 30 1 30 20 -1 21 26 1 22 24 1 28 22 -2 29 23 -2 23 33 1 25 26 1 27 25 -1 28 33 1 29 31 1 30 32 1', 'C25H42O8', 470.263, 'D', 'np08_1152_15', 4234, '', '', '1', 47, NULL, NULL),
(16973, 'Dendronpholide O', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O[CH2:16001][CH3:16002])[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH:11]=[C:12]([CH3:20])[C@H:13](O)[CH2:14]2', 'C=C(C(=O)OCC)[C@@H]2CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC=C(C)[C@H](O)C2', '[CH2:125]=[C:146]([C:168](=O)O[CH2:61][CH3:15])[C@@H:38]2[CH2:26][CH2:43][C@@:73]([CH3:20])(O)[C@@H:86]1[CH2:26][CH2:37][C@@:84]([CH3:20])(O1)[C@@H:78](O[C:171]([CH3:22])=O)[CH2:30][CH:123]=[C:136]([CH3:11])[C@H:75](O)[CH2:42]2', '31 32 C:17 21.72 -8.47 C:16002 21.02 -14.53 C:9002 9.19 -11.13 C:20 16.52 -12.94 C:18 17.46 -6.92 C:19 11.95 -9.66 O 10.74 -9.27 O 23.12 -10.93 O 17.18 -9.27 O 16.13 -6.61 C:11 15.14 -10.93 C:16001 21.72 -13.31 C:10 14.11 -11.91 C:2 18.90 -8.56 C:6 14.01 -7.55 C:3 17.59 -8.86 C:7 12.86 -8.37 C:14 18.80 -10.93 O 21.02 -12.10 O 11.58 -11.56 O 14.67 -9.66 C:9001 10.50 -10.65 C:12 16.38 -11.56 C:15 21.02 -9.66 C:16 21.72 -10.93 C:13 17.46 -10.65 C:1 19.61 -9.66 C:9 12.86 -11.08 C:5 15.14 -8.37 C:4 16.52 -7.95 C:8 13.28 -9.66 1 24 2 2 12 1 3 22 1 4 23 1 30 5 -1 31 6 -2 7 22 2 8 25 2 26 9 -2 30 10 -2 11 13 1 11 23 2 12 19 1 13 28 1 14 16 1 14 27 1 15 17 1 15 29 1 16 30 1 17 31 1 18 26 1 18 27 1 19 25 1 20 22 1 28 20 -2 29 21 -1 21 31 1 23 26 1 24 25 1 27 24 -1 28 31 1 29 30 1', '31 32 C 21.72 -8.47 C 21.02 -14.53 C 9.19 -11.13 C 16.52 -12.94 C 17.46 -6.92 C 11.95 -9.66 O 10.74 -9.27 O 23.12 -10.93 O 17.18 -9.27 O 16.13 -6.61 C 15.14 -10.93 C 21.72 -13.31 C 14.11 -11.91 C 18.90 -8.56 C 14.01 -7.55 C 17.59 -8.86 C 12.86 -8.37 C 18.80 -10.93 O 21.02 -12.10 O 11.58 -11.56 O 14.67 -9.66 C 10.50 -10.65 C 16.38 -11.56 C 21.02 -9.66 C 21.72 -10.93 C 17.46 -10.65 C 19.61 -9.66 C 12.86 -11.08 C 15.14 -8.37 C 16.52 -7.95 C 13.28 -9.66 1 24 2 2 12 1 3 22 1 4 23 1 30 5 -1 31 6 -2 7 22 2 8 25 2 26 9 -2 30 10 -2 11 13 1 11 23 2 12 19 1 13 28 1 14 16 1 14 27 1 15 17 1 15 29 1 16 30 1 17 31 1 18 26 1 18 27 1 19 25 1 20 22 1 28 20 -2 29 21 -1 21 31 1 23 26 1 24 25 1 27 24 -1 28 31 1 29 30 1', '31 32 C:125 21.72 -8.47 C:15 21.02 -14.53 C:22 9.19 -11.13 C:11 16.52 -12.94 C:20 17.46 -6.92 C:20 11.95 -9.66 O 10.74 -9.27 O 23.12 -10.93 O 17.18 -9.27 O 16.13 -6.61 C:123 15.14 -10.93 C:61 21.72 -13.31 C:30 14.11 -11.91 C:26 18.90 -8.56 C:26 14.01 -7.55 C:43 17.59 -8.86 C:37 12.86 -8.37 C:42 18.80 -10.93 O 21.02 -12.10 O 11.58 -11.56 O 14.67 -9.66 C:171 10.50 -10.65 C:136 16.38 -11.56 C:146 21.02 -9.66 C:168 21.72 -10.93 C:75 17.46 -10.65 C:38 19.61 -9.66 C:78 12.86 -11.08 C:86 15.14 -8.37 C:73 16.52 -7.95 C:84 13.28 -9.66 1 24 2 2 12 1 3 22 1 4 23 1 30 5 -1 31 6 -2 7 22 2 8 25 2 26 9 -2 30 10 -2 11 13 1 11 23 2 12 19 1 13 28 1 14 16 1 14 27 1 15 17 1 15 29 1 16 30 1 17 31 1 18 26 1 18 27 1 19 25 1 20 22 1 28 20 -2 29 21 -1 21 31 1 23 26 1 24 25 1 27 24 -1 28 31 1 29 30 1', 'C24H38O7', 438.253, 'D', 'np08_1152_16', 4234, '', '', '1', 47, NULL, NULL),
(16974, 'Dendronpholide P', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]([C:16](=O)O[CH3:16001])[C@@H:1]2[CH2:2][CH2:3][C@@:4]([CH3:18])(O)[C@@H:5]1[CH2:6][CH2:7][C@@:8]([CH3:19])(O1)[C@@H:9](O[C:9001]([CH3:9002])=O)[CH2:10][CH:11]=[C:12]([CH3:20])[C@H:13](O)[CH2:14]2', 'C=C(C(=O)OC)[C@@H]2CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O1)[C@@H](OC(C)=O)CC=C(C)[C@H](O)C2', '[CH2:125]=[C:145]([C:168](=O)O[CH3:52])[C@@H:37]2[CH2:26][CH2:42][C@@:72]([CH3:20])(O)[C@@H:86]1[CH2:26][CH2:37][C@@:84]([CH3:19])(O1)[C@@H:78](O[C:170]([CH3:21])=O)[CH2:30][CH:122]=[C:136]([CH3:10])[C@H:75](O)[CH2:42]2', '30 31 C:17 21.72 -9.09 C:16001 21.72 -13.93 C:9002 9.19 -11.75 C:20 16.52 -13.56 C:18 17.46 -7.54 C:19 11.95 -10.28 O 10.74 -9.89 O 23.12 -11.55 O 17.18 -9.89 O 16.13 -7.23 C:11 15.14 -11.55 C:10 14.11 -12.53 C:2 18.90 -9.18 C:6 14.01 -8.17 C:3 17.59 -9.48 C:7 12.86 -8.99 C:14 18.80 -11.55 O 21.02 -12.72 O 11.58 -12.18 O 14.67 -10.28 C:9001 10.50 -11.27 C:12 16.38 -12.18 C:15 21.02 -10.28 C:16 21.72 -11.55 C:13 17.46 -11.27 C:1 19.61 -10.28 C:9 12.86 -11.70 C:5 15.14 -8.99 C:4 16.52 -8.57 C:8 13.28 -10.28 1 23 2 2 18 1 3 21 1 4 22 1 29 5 -1 30 6 -2 7 21 2 8 24 2 25 9 -2 29 10 -2 11 12 1 11 22 2 12 27 1 13 15 1 13 26 1 14 16 1 14 28 1 15 29 1 16 30 1 17 25 1 17 26 1 18 24 1 19 21 1 27 19 -2 28 20 -1 20 30 1 22 25 1 23 24 1 26 23 -1 27 30 1 28 29 1', '30 31 C 21.72 -9.09 C 21.72 -13.93 C 9.19 -11.75 C 16.52 -13.56 C 17.46 -7.54 C 11.95 -10.28 O 10.74 -9.89 O 23.12 -11.55 O 17.18 -9.89 O 16.13 -7.23 C 15.14 -11.55 C 14.11 -12.53 C 18.90 -9.18 C 14.01 -8.17 C 17.59 -9.48 C 12.86 -8.99 C 18.80 -11.55 O 21.02 -12.72 O 11.58 -12.18 O 14.67 -10.28 C 10.50 -11.27 C 16.38 -12.18 C 21.02 -10.28 C 21.72 -11.55 C 17.46 -11.27 C 19.61 -10.28 C 12.86 -11.70 C 15.14 -8.99 C 16.52 -8.57 C 13.28 -10.28 1 23 2 2 18 1 3 21 1 4 22 1 29 5 -1 30 6 -2 7 21 2 8 24 2 25 9 -2 29 10 -2 11 12 1 11 22 2 12 27 1 13 15 1 13 26 1 14 16 1 14 28 1 15 29 1 16 30 1 17 25 1 17 26 1 18 24 1 19 21 1 27 19 -2 28 20 -1 20 30 1 22 25 1 23 24 1 26 23 -1 27 30 1 28 29 1', '30 31 C:125 21.72 -9.09 C:52 21.72 -13.93 C:21 9.19 -11.75 C:10 16.52 -13.56 C:20 17.46 -7.54 C:19 11.95 -10.28 O 10.74 -9.89 O 23.12 -11.55 O 17.18 -9.89 O 16.13 -7.23 C:122 15.14 -11.55 C:30 14.11 -12.53 C:26 18.90 -9.18 C:26 14.01 -8.17 C:42 17.59 -9.48 C:37 12.86 -8.99 C:42 18.80 -11.55 O 21.02 -12.72 O 11.58 -12.18 O 14.67 -10.28 C:170 10.50 -11.27 C:136 16.38 -12.18 C:145 21.02 -10.28 C:168 21.72 -11.55 C:75 17.46 -11.27 C:37 19.61 -10.28 C:78 12.86 -11.70 C:86 15.14 -8.99 C:72 16.52 -8.57 C:84 13.28 -10.28 1 23 2 2 18 1 3 21 1 4 22 1 29 5 -1 30 6 -2 7 21 2 8 24 2 25 9 -2 29 10 -2 11 12 1 11 22 2 12 27 1 13 15 1 13 26 1 14 16 1 14 28 1 15 29 1 16 30 1 17 25 1 17 26 1 18 24 1 19 21 1 27 19 -2 28 20 -1 20 30 1 22 25 1 23 24 1 26 23 -1 27 30 1 28 29 1', 'C23H36O7', 424.242, 'D', 'np08_1152_17', 4234, '', '', '1', 47, NULL, NULL),
(16975, 'Dendronpholide Q', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:17]=[C:15]1[C:16](=O)O[C@:4]3([CH3:18])[CH2:3][CH2:2][C@@H:1]1[CH2:14][C@H:13](O[C:13001]([CH3:13002])=O)[C@@:12]2([CH3:20])[CH2:11][CH2:10][C@H:9](O2)[C@@:8]([CH3:19])(O)[CH2:7][CH2:6][C@H:5]3O[C:5001]([CH3:5002])=O', 'C=C1C(=O)O[C@]3(C)CC[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H](O2)[C@@](C)(O)CC[C@H]3OC(C)=O', '[CH2:124]=[C:145]1[C:168](=O)O[C@:88]3([CH3:24])[CH2:33][CH2:29][C@@H:32]1[CH2:34][C@H:76](O[C:170]([CH3:21])=O)[C@@:86]2([CH3:16])[CH2:37][CH2:25][C@H:85](O2)[C@@:73]([CH3:19])(O)[CH2:40][CH2:26][C@H:75]3O[C:171]([CH3:21])=O', '32 34 C:17 13.92 -14.39 C:5002 21.48 -9.38 C:13002 10.83 -12.84 C:19 16.32 -6.12 C:18 19.13 -12.09 C:20 10.91 -10.05 O 20.32 -11.42 O 13.28 -12.84 O 15.89 -15.02 O 14.95 -6.12 C:2 15.62 -11.42 C:6 16.79 -9.41 C:10 13.28 -7.34 C:7 16.79 -8.01 C:3 16.79 -12.09 C:11 12.06 -8.01 C:14 13.28 -11.42 O 19.13 -9.41 O 12.06 -10.75 O 17.70 -12.84 O 14.01 -9.41 C:5001 20.32 -10.05 C:13001 12.06 -12.15 C:15 14.83 -13.40 C:16 16.15 -13.69 C:1 14.43 -12.09 C:5 17.96 -10.05 C:9 14.43 -8.01 C:13 13.28 -10.05 C:8 15.62 -7.34 C:4 17.96 -11.42 C:12 12.06 -9.38 1 24 2 2 22 1 3 23 1 30 4 -2 31 5 -1 32 6 -2 7 22 2 8 23 2 9 25 2 30 10 -1 11 15 1 11 26 1 12 14 1 12 27 1 13 16 1 13 28 1 14 30 1 15 31 1 16 32 1 17 26 1 17 29 1 18 22 1 27 18 -1 19 23 1 29 19 -2 20 25 1 20 31 1 28 21 -1 21 32 1 24 25 1 26 24 -1 27 31 1 28 30 1 29 32 1', '32 34 C 13.92 -14.39 C 21.48 -9.38 C 10.83 -12.84 C 16.32 -6.12 C 19.13 -12.09 C 10.91 -10.05 O 20.32 -11.42 O 13.28 -12.84 O 15.89 -15.02 O 14.95 -6.12 C 15.62 -11.42 C 16.79 -9.41 C 13.28 -7.34 C 16.79 -8.01 C 16.79 -12.09 C 12.06 -8.01 C 13.28 -11.42 O 19.13 -9.41 O 12.06 -10.75 O 17.70 -12.84 O 14.01 -9.41 C 20.32 -10.05 C 12.06 -12.15 C 14.83 -13.40 C 16.15 -13.69 C 14.43 -12.09 C 17.96 -10.05 C 14.43 -8.01 C 13.28 -10.05 C 15.62 -7.34 C 17.96 -11.42 C 12.06 -9.38 1 24 2 2 22 1 3 23 1 30 4 -2 31 5 -1 32 6 -2 7 22 2 8 23 2 9 25 2 30 10 -1 11 15 1 11 26 1 12 14 1 12 27 1 13 16 1 13 28 1 14 30 1 15 31 1 16 32 1 17 26 1 17 29 1 18 22 1 27 18 -1 19 23 1 29 19 -2 20 25 1 20 31 1 28 21 -1 21 32 1 24 25 1 26 24 -1 27 31 1 28 30 1 29 32 1', '32 34 C:124 13.92 -14.39 C:21 21.48 -9.38 C:21 10.83 -12.84 C:19 16.32 -6.12 C:24 19.13 -12.09 C:16 10.91 -10.05 O 20.32 -11.42 O 13.28 -12.84 O 15.89 -15.02 O 14.95 -6.12 C:29 15.62 -11.42 C:26 16.79 -9.41 C:25 13.28 -7.34 C:40 16.79 -8.01 C:33 16.79 -12.09 C:37 12.06 -8.01 C:34 13.28 -11.42 O 19.13 -9.41 O 12.06 -10.75 O 17.70 -12.84 O 14.01 -9.41 C:171 20.32 -10.05 C:170 12.06 -12.15 C:145 14.83 -13.40 C:168 16.15 -13.69 C:32 14.43 -12.09 C:75 17.96 -10.05 C:85 14.43 -8.01 C:76 13.28 -10.05 C:73 15.62 -7.34 C:88 17.96 -11.42 C:86 12.06 -9.38 1 24 2 2 22 1 3 23 1 30 4 -2 31 5 -1 32 6 -2 7 22 2 8 23 2 9 25 2 30 10 -1 11 15 1 11 26 1 12 14 1 12 27 1 13 16 1 13 28 1 14 30 1 15 31 1 16 32 1 17 26 1 17 29 1 18 22 1 27 18 -1 19 23 1 29 19 -2 20 25 1 20 31 1 28 21 -1 21 32 1 24 25 1 26 24 -1 27 31 1 28 30 1 29 32 1', 'C24H36O8', 452.252, 'D', 'np08_1152_18', 4234, '', '', '1', 47, NULL, NULL),
(16976, 'Dendronpholide R', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:19]=[C:8]1[CH2:7][CH2:6][C@@H:5](O[C:5001]([CH3:5002])=O)[C@:4]([CH3:18])(O)[CH2:3][CH2:2][C@@H:1]([C:15](=[CH2:17])[C:16](=O)O)[CH2:14][C@H:13](O)[C@@:12]2([CH3:20])[CH2:11][CH2:10][C@@H:9]1O2', 'C=C1CC[C@@H](OC(C)=O)[C@](C)(O)CC[C@@H](C(=C)C(=O)O)C[C@H](O)[C@@]2(C)CC[C@@H]1O2', '[CH2:117]=[C:147]1[CH2:28][CH2:29][C@@H:79](O[C:171]([CH3:21])=O)[C@:73]([CH3:25])(O)[CH2:36][CH2:30][C@@H:36]([C:140](=[CH2:131])[C:166](=O)O)[CH2:24][C@H:77](O)[C@@:82]2([CH3:21])[CH2:36][CH2:28][C@@H:85]1O2', '29 30 C:19 15.56 -5.79 C:17 15.56 -14.04 C:5002 21.50 -9.21 C:18 19.31 -11.28 C:20 10.77 -9.90 O 20.31 -11.28 O 13.15 -15.42 O 11.95 -13.35 O 11.95 -10.60 O 18.63 -12.48 C:7 16.75 -7.85 C:6 16.75 -9.22 C:2 15.56 -11.28 C:10 13.15 -7.17 C:3 16.75 -11.97 C:11 11.95 -7.85 C:14 13.15 -11.28 O 19.13 -9.21 O 13.91 -9.22 C:5001 20.31 -9.90 C:8 15.56 -7.17 C:16 13.15 -14.04 C:15 14.36 -13.35 C:13 13.15 -9.90 C:1 14.36 -11.97 C:9 14.36 -7.85 C:5 17.94 -9.90 C:4 17.94 -11.28 C:12 11.95 -9.21 1 21 2 2 23 2 3 20 1 28 4 -1 29 5 -2 6 20 2 7 22 2 8 22 1 24 9 -2 28 10 -2 11 12 1 11 21 1 12 27 1 13 15 1 13 25 1 14 16 1 14 26 1 15 28 1 16 29 1 17 24 1 17 25 1 18 20 1 27 18 -1 26 19 -1 19 29 1 21 26 1 22 23 1 25 23 -1 24 29 1 27 28 1', '29 30 C 15.56 -5.79 C 15.56 -14.04 C 21.50 -9.21 C 19.31 -11.28 C 10.77 -9.90 O 20.31 -11.28 O 13.15 -15.42 O 11.95 -13.35 O 11.95 -10.60 O 18.63 -12.48 C 16.75 -7.85 C 16.75 -9.22 C 15.56 -11.28 C 13.15 -7.17 C 16.75 -11.97 C 11.95 -7.85 C 13.15 -11.28 O 19.13 -9.21 O 13.91 -9.22 C 20.31 -9.90 C 15.56 -7.17 C 13.15 -14.04 C 14.36 -13.35 C 13.15 -9.90 C 14.36 -11.97 C 14.36 -7.85 C 17.94 -9.90 C 17.94 -11.28 C 11.95 -9.21 1 21 2 2 23 2 3 20 1 28 4 -1 29 5 -2 6 20 2 7 22 2 8 22 1 24 9 -2 28 10 -2 11 12 1 11 21 1 12 27 1 13 15 1 13 25 1 14 16 1 14 26 1 15 28 1 16 29 1 17 24 1 17 25 1 18 20 1 27 18 -1 26 19 -1 19 29 1 21 26 1 22 23 1 25 23 -1 24 29 1 27 28 1', '29 30 C:117 15.56 -5.79 C:131 15.56 -14.04 C:21 21.50 -9.21 C:25 19.31 -11.28 C:21 10.77 -9.90 O 20.31 -11.28 O 13.15 -15.42 O 11.95 -13.35 O 11.95 -10.60 O 18.63 -12.48 C:28 16.75 -7.85 C:29 16.75 -9.22 C:30 15.56 -11.28 C:28 13.15 -7.17 C:36 16.75 -11.97 C:36 11.95 -7.85 C:24 13.15 -11.28 O 19.13 -9.21 O 13.91 -9.22 C:171 20.31 -9.90 C:147 15.56 -7.17 C:166 13.15 -14.04 C:140 14.36 -13.35 C:77 13.15 -9.90 C:36 14.36 -11.97 C:85 14.36 -7.85 C:79 17.94 -9.90 C:73 17.94 -11.28 C:82 11.95 -9.21 1 21 2 2 23 2 3 20 1 28 4 -1 29 5 -2 6 20 2 7 22 2 8 22 1 24 9 -2 28 10 -2 11 12 1 11 21 1 12 27 1 13 15 1 13 25 1 14 16 1 14 26 1 15 28 1 16 29 1 17 24 1 17 25 1 18 20 1 27 18 -1 26 19 -1 19 29 1 21 26 1 22 23 1 25 23 -1 24 29 1 27 28 1', 'C22H34O7', 410.231, 'D', 'np08_1152_19', 4234, '', '', '1', 47, NULL, NULL),
(16977, '4-Methylene-5β -hydroxyovatodiolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:1]12[CH2:2][CH2:3][C:4](=[CH2:18])[C@@H:5](O)[CH2:6][CH2:7][C:8]3=[CH:9][C@@H:10]([CH2:11][C:12]([CH3:20])=[CH:13][C@@H:14]1O[C:15](=O)[C:16]2=[CH2:17])O[C:19]3=O', '[H][C@]12CCC(=C)[C@@H](O)CCC3=C[C@@H](CC(C)=C[C@@H]1OC(=O)C2=C)OC3=O', '[H][C@:46]12[CH2:31][CH2:32][C:153](=[CH2:109])[C@@H:70](O)[CH2:33][CH2:24][C:134]3=[CH:149][C@@H:80]([CH2:41][C:135]([CH3:19])=[CH:129][C@@H:79]1O[C:170](=O)[C:140]2=[CH2:121])O[C:174]3=O', '26 28 H 17.45 -14.36 C:18 21.48 -13.75 C:17 17.27 -16.16 C:20 12.99 -11.64 O 14.22 -16.48 O 18.38 -6.41 O 21.48 -10.95 C:13 15.41 -11.64 C:9 16.62 -9.54 C:3 19.06 -13.75 C:7 19.06 -9.54 C:6 19.06 -10.95 C:2 17.86 -13.05 C:11 14.22 -9.54 O 15.82 -7.46 O 14.35 -13.98 C:12 14.22 -10.95 C:4 20.27 -13.05 C:16 16.33 -15.12 C:15 14.92 -15.28 C:19 17.45 -7.46 C:8 17.86 -8.84 C:10 15.41 -8.84 C:5 20.27 -11.64 C:14 15.41 -13.05 C:1 16.62 -13.75 26 1 -1 2 18 2 3 19 2 4 17 1 5 20 2 6 21 2 24 7 -2 8 17 2 8 25 1 9 22 2 9 23 1 10 13 1 10 18 1 11 12 1 11 22 1 12 24 1 13 26 1 14 17 1 14 23 1 15 21 1 23 15 -1 16 20 1 25 16 -1 18 24 1 19 20 1 19 26 1 21 22 1 25 26 1', '26 28 H 17.45 -14.36 C 21.48 -13.75 C 17.27 -16.16 C 12.99 -11.64 O 14.22 -16.48 O 18.38 -6.41 O 21.48 -10.95 C 15.41 -11.64 C 16.62 -9.54 C 19.06 -13.75 C 19.06 -9.54 C 19.06 -10.95 C 17.86 -13.05 C 14.22 -9.54 O 15.82 -7.46 O 14.35 -13.98 C 14.22 -10.95 C 20.27 -13.05 C 16.33 -15.12 C 14.92 -15.28 C 17.45 -7.46 C 17.86 -8.84 C 15.41 -8.84 C 20.27 -11.64 C 15.41 -13.05 C 16.62 -13.75 26 1 -1 2 18 2 3 19 2 4 17 1 5 20 2 6 21 2 24 7 -2 8 17 2 8 25 1 9 22 2 9 23 1 10 13 1 10 18 1 11 12 1 11 22 1 12 24 1 13 26 1 14 17 1 14 23 1 15 21 1 23 15 -1 16 20 1 25 16 -1 18 24 1 19 20 1 19 26 1 21 22 1 25 26 1', '26 28 H 17.45 -14.36 C:109 21.48 -13.75 C:121 17.27 -16.16 C:19 12.99 -11.64 O 14.22 -16.48 O 18.38 -6.41 O 21.48 -10.95 C:129 15.41 -11.64 C:149 16.62 -9.54 C:32 19.06 -13.75 C:24 19.06 -9.54 C:33 19.06 -10.95 C:31 17.86 -13.05 C:41 14.22 -9.54 O 15.82 -7.46 O 14.35 -13.98 C:135 14.22 -10.95 C:153 20.27 -13.05 C:140 16.33 -15.12 C:170 14.92 -15.28 C:174 17.45 -7.46 C:134 17.86 -8.84 C:80 15.41 -8.84 C:70 20.27 -11.64 C:79 15.41 -13.05 C:46 16.62 -13.75 26 1 -1 2 18 2 3 19 2 4 17 1 5 20 2 6 21 2 24 7 -2 8 17 2 8 25 1 9 22 2 9 23 1 10 13 1 10 18 1 11 12 1 11 22 1 12 24 1 13 26 1 14 17 1 14 23 1 15 21 1 23 15 -1 16 20 1 25 16 -1 18 24 1 19 20 1 19 26 1 21 22 1 25 26 1', 'C20H24O5', 344.219, 'P', 'np08_1207_1', 4235, '', '', '1', 47, NULL, NULL),
(16978, '4-Methylene-5β -hydroperoxyovatodiolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:1]12[CH2:2][CH2:3][C:4](=[CH2:18])[C@@H:5](OO)[CH2:6][CH2:7][C:8]3=[CH:9][C@@H:10]([CH2:11][C:12]([CH3:20])=[CH:13][C@@H:14]1O[C:15](=O)[C:16]2=[CH2:17])O[C:19]3=O', '[H][C@]12CCC(=C)[C@@H](OO)CCC3=C[C@@H](CC(C)=C[C@@H]1OC(=O)C2=C)OC3=O', '[H][C@:45]12[CH2:31][CH2:32][C:148](=[CH2:112])[C@@H:83](OO)[CH2:28][CH2:24][C:134]3=[CH:150][C@@H:80]([CH2:41][C:135]([CH3:19])=[CH:129][C@@H:79]1O[C:170](=O)[C:140]2=[CH2:121])O[C:173]3=O', '27 29 H 16.84 -14.37 C:18 20.87 -13.76 C:17 16.66 -16.17 C:20 12.38 -11.64 O 13.61 -16.49 O 17.77 -6.41 O 22.08 -11.64 C:13 14.80 -11.64 C:9 16.01 -9.54 C:3 18.45 -13.76 C:7 18.45 -9.54 C:6 18.45 -10.95 C:2 17.25 -13.05 C:11 13.61 -9.54 O 20.87 -10.95 O 15.21 -7.46 O 13.74 -13.99 C:12 13.61 -10.95 C:4 19.66 -13.05 C:16 15.72 -15.13 C:15 14.31 -15.29 C:19 16.84 -7.46 C:8 17.25 -8.84 C:10 14.80 -8.84 C:5 19.66 -11.64 C:14 14.80 -13.05 C:1 16.01 -13.76 27 1 -1 2 19 2 3 20 2 4 18 1 5 21 2 6 22 2 7 15 1 8 18 2 8 26 1 9 23 2 9 24 1 10 13 1 10 19 1 11 12 1 11 23 1 12 25 1 13 27 1 14 18 1 14 24 1 25 15 -2 16 22 1 24 16 -1 17 21 1 26 17 -1 19 25 1 20 21 1 20 27 1 22 23 1 26 27 1', '27 29 H 16.84 -14.37 C 20.87 -13.76 C 16.66 -16.17 C 12.38 -11.64 O 13.61 -16.49 O 17.77 -6.41 O 22.08 -11.64 C 14.80 -11.64 C 16.01 -9.54 C 18.45 -13.76 C 18.45 -9.54 C 18.45 -10.95 C 17.25 -13.05 C 13.61 -9.54 O 20.87 -10.95 O 15.21 -7.46 O 13.74 -13.99 C 13.61 -10.95 C 19.66 -13.05 C 15.72 -15.13 C 14.31 -15.29 C 16.84 -7.46 C 17.25 -8.84 C 14.80 -8.84 C 19.66 -11.64 C 14.80 -13.05 C 16.01 -13.76 27 1 -1 2 19 2 3 20 2 4 18 1 5 21 2 6 22 2 7 15 1 8 18 2 8 26 1 9 23 2 9 24 1 10 13 1 10 19 1 11 12 1 11 23 1 12 25 1 13 27 1 14 18 1 14 24 1 25 15 -2 16 22 1 24 16 -1 17 21 1 26 17 -1 19 25 1 20 21 1 20 27 1 22 23 1 26 27 1', '27 29 H 16.84 -14.37 C:112 20.87 -13.76 C:121 16.66 -16.17 C:19 12.38 -11.64 O 13.61 -16.49 O 17.77 -6.41 O 22.08 -11.64 C:129 14.80 -11.64 C:150 16.01 -9.54 C:32 18.45 -13.76 C:24 18.45 -9.54 C:28 18.45 -10.95 C:31 17.25 -13.05 C:41 13.61 -9.54 O 20.87 -10.95 O 15.21 -7.46 O 13.74 -13.99 C:135 13.61 -10.95 C:148 19.66 -13.05 C:140 15.72 -15.13 C:170 14.31 -15.29 C:173 16.84 -7.46 C:134 17.25 -8.84 C:80 14.80 -8.84 C:83 19.66 -11.64 C:79 14.80 -13.05 C:45 16.01 -13.76 27 1 -1 2 19 2 3 20 2 4 18 1 5 21 2 6 22 2 7 15 1 8 18 2 8 26 1 9 23 2 9 24 1 10 13 1 10 19 1 11 12 1 11 23 1 12 25 1 13 27 1 14 18 1 14 24 1 25 15 -2 16 22 1 24 16 -1 17 21 1 26 17 -1 19 25 1 20 21 1 20 27 1 22 23 1 26 27 1', 'C20H24O6', 360.218, 'P', 'np08_1207_2', 4235, '', '', '1', 47, NULL, NULL),
(16979, '4-Methylene-5-oxovatodiolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:1]12[CH2:2][CH2:3][C:4](=[CH2:18])[C:5](=O)[CH2:6][CH2:7][C:8]3=[CH:9][C@H:10]([CH2:11][C:12]([CH3:20])=[CH:13][C@H:14]1O[C:15](=O)[C:16]2=[CH2:17])O[C:19]3=O', '[H][C@@]12CCC(=C)C(=O)CCC3=C[C@H](CC(C)=C[C@H]1OC(=O)C2=C)OC3=O', '[H][C@@:44]12[CH2:33][CH2:27][C:148](=[CH2:127])[C:200](=O)[CH2:34][CH2:21][C:133]3=[CH:150][C@H:79]([CH2:41][C:136]([CH3:19])=[CH:128][C@H:78]1O[C:170](=O)[C:141]2=[CH2:121])O[C:173]3=O', '26 28 H 17.44 -14.36 C:18 21.47 -13.75 C:17 17.26 -16.16 C:20 12.98 -11.64 O 21.47 -10.95 O 14.21 -16.48 O 18.37 -6.41 C:13 15.40 -11.64 C:9 16.61 -9.54 C:3 19.05 -13.75 C:6 19.05 -10.95 C:7 19.05 -9.54 C:2 17.85 -13.04 C:11 14.21 -9.54 O 15.81 -7.46 O 14.34 -13.98 C:12 14.21 -10.95 C:4 20.26 -13.04 C:16 16.32 -15.12 C:5 20.26 -11.64 C:15 14.91 -15.28 C:19 17.44 -7.46 C:8 17.85 -8.84 C:10 15.40 -8.84 C:14 15.40 -13.04 C:1 16.61 -13.75 26 1 -2 2 18 2 3 19 2 4 17 1 5 20 2 6 21 2 7 22 2 8 17 2 8 25 1 9 23 2 9 24 1 10 13 1 10 18 1 11 12 1 11 20 1 12 23 1 13 26 1 14 17 1 14 24 1 15 22 1 24 15 -2 16 21 1 25 16 -2 18 20 1 19 21 1 19 26 1 22 23 1 25 26 1', '26 28 H 17.44 -14.36 C 21.47 -13.75 C 17.26 -16.16 C 12.98 -11.64 O 21.47 -10.95 O 14.21 -16.48 O 18.37 -6.41 C 15.40 -11.64 C 16.61 -9.54 C 19.05 -13.75 C 19.05 -10.95 C 19.05 -9.54 C 17.85 -13.04 C 14.21 -9.54 O 15.81 -7.46 O 14.34 -13.98 C 14.21 -10.95 C 20.26 -13.04 C 16.32 -15.12 C 20.26 -11.64 C 14.91 -15.28 C 17.44 -7.46 C 17.85 -8.84 C 15.40 -8.84 C 15.40 -13.04 C 16.61 -13.75 26 1 -2 2 18 2 3 19 2 4 17 1 5 20 2 6 21 2 7 22 2 8 17 2 8 25 1 9 23 2 9 24 1 10 13 1 10 18 1 11 12 1 11 20 1 12 23 1 13 26 1 14 17 1 14 24 1 15 22 1 24 15 -2 16 21 1 25 16 -2 18 20 1 19 21 1 19 26 1 22 23 1 25 26 1', '26 28 H 17.44 -14.36 C:127 21.47 -13.75 C:121 17.26 -16.16 C:19 12.98 -11.64 O 21.47 -10.95 O 14.21 -16.48 O 18.37 -6.41 C:128 15.40 -11.64 C:150 16.61 -9.54 C:27 19.05 -13.75 C:34 19.05 -10.95 C:21 19.05 -9.54 C:33 17.85 -13.04 C:41 14.21 -9.54 O 15.81 -7.46 O 14.34 -13.98 C:136 14.21 -10.95 C:148 20.26 -13.04 C:141 16.32 -15.12 C:200 20.26 -11.64 C:170 14.91 -15.28 C:173 17.44 -7.46 C:133 17.85 -8.84 C:79 15.40 -8.84 C:78 15.40 -13.04 C:44 16.61 -13.75 26 1 -2 2 18 2 3 19 2 4 17 1 5 20 2 6 21 2 7 22 2 8 17 2 8 25 1 9 23 2 9 24 1 10 13 1 10 18 1 11 12 1 11 20 1 12 23 1 13 26 1 14 17 1 14 24 1 15 22 1 24 15 -2 16 21 1 25 16 -2 18 20 1 19 21 1 19 26 1 22 23 1 25 26 1', 'C20H22O5', 342.219, 'P', 'np08_1207_3', 4235, '', '', '1', 47, NULL, NULL),
(16980, '4α-Hydroxy-5-enovatodiolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:1]12[CH2:2][CH2:3][C@:4]([CH3:18])(O)[CH:5]=[CH:6][CH2:7][C:8]3=[CH:9][C@@H:10]([CH2:11][C:12]([CH3:20])=[CH:13][C@@H:14]1O[C:15](=O)[C:16]2=[CH2:17])O[C:19]3=O', '[H][C@]12CC[C@](C)(O)C=CCC3=C[C@@H](CC(C)=C[C@@H]1OC(=O)C2=C)OC3=O', '[H][C@:9999]12[CH2:25][CH2:39][C@:72]([CH3:31])(O)[CH:142]=[CH:124][CH2:28][C:134]3=[CH:147][C@@H:79]([CH2:42][C:135]([CH3:19])=[CH:129][C@@H:80]1O[C:171](=O)[C:141]2=[CH2:120])O[C:173]3=O', '26 28 H 17.37 -14.33 C:17 17.19 -16.13 C:20 12.91 -11.62 C:18 21.62 -13.02 O 14.14 -16.45 O 18.31 -6.39 O 20.90 -14.25 C:6 18.97 -10.93 C:5 20.19 -11.62 C:13 15.33 -11.62 C:9 16.54 -9.54 C:7 18.97 -9.54 C:3 18.97 -13.72 C:2 17.77 -13.02 C:11 14.14 -9.54 O 15.75 -7.45 O 14.27 -13.96 C:12 14.14 -10.93 C:16 16.25 -15.09 C:15 14.85 -15.25 C:19 17.37 -7.45 C:8 17.77 -8.83 C:10 15.33 -8.83 C:14 15.33 -13.02 C:4 20.19 -13.02 C:1 16.54 -13.72 26 1 -1 2 19 2 3 18 1 25 4 -2 5 20 2 6 21 2 25 7 -1 8 9 2 8 12 1 9 25 1 10 18 2 10 24 1 11 22 2 11 23 1 12 22 1 13 14 1 13 25 1 14 26 1 15 18 1 15 23 1 16 21 1 23 16 -1 17 20 1 24 17 -1 19 20 1 19 26 1 21 22 1 24 26 1', '26 28 H 17.37 -14.33 C 17.19 -16.13 C 12.91 -11.62 C 21.62 -13.02 O 14.14 -16.45 O 18.31 -6.39 O 20.90 -14.25 C 18.97 -10.93 C 20.19 -11.62 C 15.33 -11.62 C 16.54 -9.54 C 18.97 -9.54 C 18.97 -13.72 C 17.77 -13.02 C 14.14 -9.54 O 15.75 -7.45 O 14.27 -13.96 C 14.14 -10.93 C 16.25 -15.09 C 14.85 -15.25 C 17.37 -7.45 C 17.77 -8.83 C 15.33 -8.83 C 15.33 -13.02 C 20.19 -13.02 C 16.54 -13.72 26 1 -1 2 19 2 3 18 1 25 4 -2 5 20 2 6 21 2 25 7 -1 8 9 2 8 12 1 9 25 1 10 18 2 10 24 1 11 22 2 11 23 1 12 22 1 13 14 1 13 25 1 14 26 1 15 18 1 15 23 1 16 21 1 23 16 -1 17 20 1 24 17 -1 19 20 1 19 26 1 21 22 1 24 26 1', '26 28 H 17.37 -14.33 C:120 17.19 -16.13 C:19 12.91 -11.62 C:31 21.62 -13.02 O 14.14 -16.45 O 18.31 -6.39 O 20.90 -14.25 C:124 18.97 -10.93 C:142 20.19 -11.62 C:129 15.33 -11.62 C:147 16.54 -9.54 C:28 18.97 -9.54 C:39 18.97 -13.72 C:25 17.77 -13.02 C:42 14.14 -9.54 O 15.75 -7.45 O 14.27 -13.96 C:135 14.14 -10.93 C:141 16.25 -15.09 C:171 14.85 -15.25 C:173 17.37 -7.45 C:134 17.77 -8.83 C:79 15.33 -8.83 C:80 15.33 -13.02 C:72 20.19 -13.02 C 16.54 -13.72 26 1 -1 2 19 2 3 18 1 25 4 -2 5 20 2 6 21 2 25 7 -1 8 9 2 8 12 1 9 25 1 10 18 2 10 24 1 11 22 2 11 23 1 12 22 1 13 14 1 13 25 1 14 26 1 15 18 1 15 23 1 16 21 1 23 16 -1 17 20 1 24 17 -1 19 20 1 19 26 1 21 22 1 24 26 1', 'C20H24O5', 344.219, 'P', 'np08_1207_4', 4235, '', '', '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
(16981, '4α-Hydroperoxy-5-enovatodiolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:1]12[CH2:2][CH2:3][C@:4]([CH3:18])(OO)[CH:5]=[CH:6][CH2:7][C:8]3=[CH:9][C@@H:10]([CH2:11][C:12]([CH3:20])=[CH:13][C@@H:14]1O[C:15](=O)[C:16]2=[CH2:17])O[C:19]3=O', '[H][C@]12CC[C@](C)(OO)C=CCC3=C[C@@H](CC(C)=C[C@@H]1OC(=O)C2=C)OC3=O', '[H][C@:48]12[CH2:25][CH2:39][C@:72]([CH3:31])(OO)[CH:142]=[CH:124][CH2:28][C:134]3=[CH:147][C@@H:79]([CH2:42][C:135]([CH3:19])=[CH:129][C@@H:80]1O[C:171](=O)[C:141]2=[CH2:120])O[C:173]3=O', '27 29 H 17.37 -14.34 C:17 17.19 -16.13 C:20 12.92 -11.63 C:18 21.62 -13.03 O 14.15 -16.45 O 18.31 -6.39 O 20.20 -15.47 C:6 18.97 -10.94 C:5 20.20 -11.63 C:13 15.34 -11.63 C:9 16.54 -9.55 C:7 18.97 -9.55 C:3 18.97 -13.73 C:2 17.77 -13.03 C:11 14.15 -9.55 O 20.90 -14.26 O 15.75 -7.45 O 14.28 -13.97 C:12 14.15 -10.94 C:16 16.25 -15.10 C:15 14.86 -15.26 C:19 17.37 -7.45 C:8 17.77 -8.84 C:10 15.34 -8.84 C:14 15.34 -13.03 C:4 20.19 -13.03 C:1 16.54 -13.73 27 1 -1 2 20 2 3 19 1 26 4 -2 5 21 2 6 22 2 7 16 1 8 9 2 8 12 1 9 26 1 10 19 2 10 25 1 11 23 2 11 24 1 12 23 1 13 14 1 13 26 1 14 27 1 15 19 1 15 24 1 26 16 -1 17 22 1 24 17 -1 18 21 1 25 18 -1 20 21 1 20 27 1 22 23 1 25 27 1', '27 29 H 17.37 -14.34 C 17.19 -16.13 C 12.92 -11.63 C 21.62 -13.03 O 14.15 -16.45 O 18.31 -6.39 O 20.20 -15.47 C 18.97 -10.94 C 20.20 -11.63 C 15.34 -11.63 C 16.54 -9.55 C 18.97 -9.55 C 18.97 -13.73 C 17.77 -13.03 C 14.15 -9.55 O 20.90 -14.26 O 15.75 -7.45 O 14.28 -13.97 C 14.15 -10.94 C 16.25 -15.10 C 14.86 -15.26 C 17.37 -7.45 C 17.77 -8.84 C 15.34 -8.84 C 15.34 -13.03 C 20.19 -13.03 C 16.54 -13.73 27 1 -1 2 20 2 3 19 1 26 4 -2 5 21 2 6 22 2 7 16 1 8 9 2 8 12 1 9 26 1 10 19 2 10 25 1 11 23 2 11 24 1 12 23 1 13 14 1 13 26 1 14 27 1 15 19 1 15 24 1 26 16 -1 17 22 1 24 17 -1 18 21 1 25 18 -1 20 21 1 20 27 1 22 23 1 25 27 1', '27 29 H 17.37 -14.34 C:120 17.19 -16.13 C:19 12.92 -11.63 C:31 21.62 -13.03 O 14.15 -16.45 O 18.31 -6.39 O 20.20 -15.47 C:124 18.97 -10.94 C:142 20.20 -11.63 C:129 15.34 -11.63 C:147 16.54 -9.55 C:28 18.97 -9.55 C:39 18.97 -13.73 C:25 17.77 -13.03 C:42 14.15 -9.55 O 20.90 -14.26 O 15.75 -7.45 O 14.28 -13.97 C:135 14.15 -10.94 C:141 16.25 -15.10 C:171 14.86 -15.26 C:173 17.37 -7.45 C:134 17.77 -8.84 C:79 15.34 -8.84 C:80 15.34 -13.03 C:72 20.19 -13.03 C:48 16.54 -13.73 27 1 -1 2 20 2 3 19 1 26 4 -2 5 21 2 6 22 2 7 16 1 8 9 2 8 12 1 9 26 1 10 19 2 10 25 1 11 23 2 11 24 1 12 23 1 13 14 1 13 26 1 14 27 1 15 19 1 15 24 1 26 16 -1 17 22 1 24 17 -1 18 21 1 25 18 -1 20 21 1 20 27 1 22 23 1 25 27 1', 'C20H24O6', 360.218, 'P', 'np08_1207_5', 4235, '', '', '1', 47, NULL, NULL),
(16982, 'Apigenin 7-O-β-D-(6′′-cis-p-coumaroyl) glucoside', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[C:301]([CH:302]=[CH:303][c:304]1[cH:309][cH:308][c:307](O)[cH:306][cH:305]1)O[CH2:206][C@H:205]5O[C@@H:201](O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[cH:3][c:2]([c:101]2[cH:102][cH:103][c:104](O)[cH:105][cH:106]2)o[c:9]3[cH:8]4)[C@H:202](O)[C@@H:203](O)[C@@H:204]5O', 'O=C(C=Cc1ccc(O)cc1)OC[C@H]5O[C@@H](Oc4ccc3c(=O)cc(c2ccc(O)cc2)oc3c4)[C@H](O)[C@@H](O)[C@@H]5O', 'O=[C:168]([CH:115]=[CH:146][c:124]1[cH:131][cH:117][c:163](O)[cH:117][cH:131]1)O[CH2:64][C@H:77]5O[C@@H:102](O[c:163]4[cH:101][cH:161][c:107]3[c:183](=O)[cH:104][c:165]([c:122]2[cH:129][cH:117][c:163](O)[cH:117][cH:129]2)o[c:158]3[cH:95]4)[C@H:75](O)[C@@H:78](O)[C@@H:71]5O', '41 45 O 17.89 -8.64 O 17.89 -18.44 O 20.32 -4.44 O 23.94 -12.15 O 10.60 -10.04 O 13.04 -8.64 O 10.60 -12.86 C:302 19.10 -10.74 C:303 20.32 -10.04 C:308 19.10 -6.54 C:306 21.52 -6.54 C:103 22.73 -14.25 C:105 21.52 -12.15 C:309 19.10 -7.94 C:305 21.52 -7.94 C:102 21.52 -14.95 C:106 20.32 -12.86 C:6 14.25 -16.35 C:5 15.47 -17.05 C:3 19.10 -16.35 C:8 15.47 -14.25 C:206 15.47 -10.04 O 16.68 -10.74 O 13.04 -14.25 O 14.25 -12.15 O 17.89 -14.25 C:301 17.89 -10.04 C:307 20.32 -5.84 C:104 22.73 -12.86 C:304 20.32 -8.64 C:7 14.25 -14.95 C:101 20.32 -14.25 C:2 19.10 -14.95 C:4 17.89 -17.05 C:9 16.68 -14.95 C:10 16.68 -16.35 C:203 11.84 -10.74 C:204 13.04 -10.04 C:202 11.84 -12.15 C:205 14.25 -10.74 C:201 13.04 -12.86 1 27 2 2 34 2 3 28 1 4 29 1 37 5 -1 38 6 -2 39 7 -2 8 9 2 8 27 1 9 30 1 10 14 2 10 28 1 11 15 1 11 28 2 12 16 1 12 29 2 13 17 2 13 29 1 14 30 1 15 30 2 16 32 2 17 32 1 18 19 2 18 31 1 19 36 1 20 33 2 20 34 1 21 31 2 21 35 1 22 23 1 40 22 -1 23 27 1 24 31 1 41 24 -1 25 40 1 25 41 1 26 33 1 26 35 1 32 33 1 34 36 1 35 36 2 37 38 1 37 39 1 38 40 1 39 41 1', '41 45 O 17.89 -8.64 O 17.89 -18.44 O 20.32 -4.44 O 23.94 -12.15 O 10.60 -10.04 O 13.04 -8.64 O 10.60 -12.86 C 19.10 -10.74 C 20.32 -10.04 C 19.10 -6.54 C 21.52 -6.54 C 22.73 -14.25 C 21.52 -12.15 C 19.10 -7.94 C 21.52 -7.94 C 21.52 -14.95 C 20.32 -12.86 C 14.25 -16.35 C 15.47 -17.05 C 19.10 -16.35 C 15.47 -14.25 C 15.47 -10.04 O 16.68 -10.74 O 13.04 -14.25 O 14.25 -12.15 O 17.89 -14.25 C 17.89 -10.04 C 20.32 -5.84 C 22.73 -12.86 C 20.32 -8.64 C 14.25 -14.95 C 20.32 -14.25 C 19.10 -14.95 C 17.89 -17.05 C 16.68 -14.95 C 16.68 -16.35 C 11.84 -10.74 C 13.04 -10.04 C 11.84 -12.15 C 14.25 -10.74 C 13.04 -12.86 1 27 2 2 34 2 3 28 1 4 29 1 37 5 -1 38 6 -2 39 7 -2 8 9 2 8 27 1 9 30 1 10 14 2 10 28 1 11 15 1 11 28 2 12 16 1 12 29 2 13 17 2 13 29 1 14 30 1 15 30 2 16 32 2 17 32 1 18 19 2 18 31 1 19 36 1 20 33 2 20 34 1 21 31 2 21 35 1 22 23 1 40 22 -1 23 27 1 24 31 1 41 24 -1 25 40 1 25 41 1 26 33 1 26 35 1 32 33 1 34 36 1 35 36 2 37 38 1 37 39 1 38 40 1 39 41 1', '41 45 O 17.89 -8.64 O 17.89 -18.44 O 20.32 -4.44 O 23.94 -12.15 O 10.60 -10.04 O 13.04 -8.64 O 10.60 -12.86 C:115 19.10 -10.74 C:146 20.32 -10.04 C:117 19.10 -6.54 C:117 21.52 -6.54 C:117 22.73 -14.25 C:117 21.52 -12.15 C:131 19.10 -7.94 C:131 21.52 -7.94 C:129 21.52 -14.95 C:129 20.32 -12.86 C:101 14.25 -16.35 C:161 15.47 -17.05 C:104 19.10 -16.35 C:95 15.47 -14.25 C:64 15.47 -10.04 O 16.68 -10.74 O 13.04 -14.25 O 14.25 -12.15 O 17.89 -14.25 C:168 17.89 -10.04 C:163 20.32 -5.84 C:163 22.73 -12.86 C:124 20.32 -8.64 C:163 14.25 -14.95 C:122 20.32 -14.25 C:165 19.10 -14.95 C:183 17.89 -17.05 C:158 16.68 -14.95 C:107 16.68 -16.35 C:78 11.84 -10.74 C:71 13.04 -10.04 C:75 11.84 -12.15 C:77 14.25 -10.74 C:102 13.04 -12.86 1 27 2 2 34 2 3 28 1 4 29 1 37 5 -1 38 6 -2 39 7 -2 8 9 2 8 27 1 9 30 1 10 14 2 10 28 1 11 15 1 11 28 2 12 16 1 12 29 2 13 17 2 13 29 1 14 30 1 15 30 2 16 32 2 17 32 1 18 19 2 18 31 1 19 36 1 20 33 2 20 34 1 21 31 2 21 35 1 22 23 1 40 22 -1 23 27 1 24 31 1 41 24 -1 25 40 1 25 41 1 26 33 1 26 35 1 32 33 1 34 36 1 35 36 2 37 38 1 37 39 1 38 40 1 39 41 1', 'C30H26O11', 562.314, 'P', 'np08_1207_6', 4235, '', '1', '1', 47, NULL, NULL),
(16983, 'Leptodienone A', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:16]=[C:15]([CH3:17])[C@@H:1]2[CH2:14][CH2:13][C:12]([CH3:20])=[CH:11][CH2:10][CH2:9][C:8]([CH3:19])=[CH:7][C:6](=O)[CH2:5][C@@:4]1([CH3:18])O[C@@H:3]1[CH2:2]2', 'C=C(C)[C@@H]2CCC(C)=CCCC(C)=CC(=O)C[C@@]1(C)O[C@@H]1C2', '[CH2:111]=[C:148]([CH3:19])[C@@H:43]2[CH2:30][CH2:35][C:136]([CH3:18])=[CH:122][CH2:25][CH2:31][C:161]([CH3:24])=[CH:126][C:198](=O)[CH2:54][C@@:59]1([CH3:19])O[C@@H:61]1[CH2:33]2', '22 23 C:16 12.51 -14.76 C:17 14.93 -14.76 C:20 14.93 -10.56 C:19 17.37 -6.36 C:18 18.58 -12.66 O 19.79 -10.56 C:11 13.72 -8.46 C:7 18.58 -8.46 C:10 14.93 -7.76 C:9 16.16 -8.46 C:13 12.51 -10.56 C:14 12.51 -11.96 C:2 14.93 -11.96 C:5 17.37 -10.56 O 17.37 -13.36 C:15 13.72 -14.06 C:12 13.72 -9.86 C:8 17.37 -7.76 C:6 18.58 -9.86 C:1 13.72 -12.66 C:3 16.16 -12.66 C:4 17.37 -11.96 1 16 2 2 16 1 3 17 1 4 18 1 22 5 -2 6 19 2 7 9 1 7 17 2 8 18 2 8 19 1 9 10 1 10 18 1 11 12 1 11 17 1 12 20 1 13 20 1 13 21 1 14 19 1 14 22 1 21 15 -2 15 22 1 20 16 -2 21 22 1', '22 23 C 12.51 -14.76 C 14.93 -14.76 C 14.93 -10.56 C 17.37 -6.36 C 18.58 -12.66 O 19.79 -10.56 C 13.72 -8.46 C 18.58 -8.46 C 14.93 -7.76 C 16.16 -8.46 C 12.51 -10.56 C 12.51 -11.96 C 14.93 -11.96 C 17.37 -10.56 O 17.37 -13.36 C 13.72 -14.06 C 13.72 -9.86 C 17.37 -7.76 C 18.58 -9.86 C 13.72 -12.66 C 16.16 -12.66 C 17.37 -11.96 1 16 2 2 16 1 3 17 1 4 18 1 22 5 -2 6 19 2 7 9 1 7 17 2 8 18 2 8 19 1 9 10 1 10 18 1 11 12 1 11 17 1 12 20 1 13 20 1 13 21 1 14 19 1 14 22 1 21 15 -2 15 22 1 20 16 -2 21 22 1', '22 23 C:111 12.51 -14.76 C:19 14.93 -14.76 C:18 14.93 -10.56 C:24 17.37 -6.36 C:19 18.58 -12.66 O 19.79 -10.56 C:122 13.72 -8.46 C:126 18.58 -8.46 C:25 14.93 -7.76 C:31 16.16 -8.46 C:35 12.51 -10.56 C:30 12.51 -11.96 C:33 14.93 -11.96 C:54 17.37 -10.56 O 17.37 -13.36 C:148 13.72 -14.06 C:136 13.72 -9.86 C:161 17.37 -7.76 C:198 18.58 -9.86 C:43 13.72 -12.66 C:61 16.16 -12.66 C:59 17.37 -11.96 1 16 2 2 16 1 3 17 1 4 18 1 22 5 -2 6 19 2 7 9 1 7 17 2 8 18 2 8 19 1 9 10 1 10 18 1 11 12 1 11 17 1 12 20 1 13 20 1 13 21 1 14 19 1 14 22 1 21 15 -2 15 22 1 20 16 -2 21 22 1', 'C20H30O2', 302.213, 'C', 'np08_1637_2', 4236, '', '', '1', 47, NULL, NULL),
(16984, 'Leptodienone B', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:16]=[C:15]([CH3:17])[C@@H:1]2[CH2:14][CH2:13][C:12]([CH3:20])=[CH:11][CH2:10][CH2:9][C:8]([CH3:19])=[CH:7][C:6](=O)[CH2:5][C@@:4]1([CH3:18])O[C@@H:3]1[CH2:2]2', 'C=C(C)[C@@H]2CCC(C)=CCCC(C)=CC(=O)C[C@@]1(C)O[C@@H]1C2', '[CH2:112]=[C:148]([CH3:18])[C@@H:42]2[CH2:30][CH2:35][C:136]([CH3:18])=[CH:123][CH2:24][CH2:41][C:161]([CH3:19])=[CH:124][C:197](=O)[CH2:55][C@@:59]1([CH3:17])O[C@@H:62]1[CH2:34]2', '22 23 C:16 16.71 -14.80 C:17 19.14 -14.80 C:20 13.08 -12.70 C:19 14.29 -6.40 C:18 16.71 -10.60 O 16.71 -6.40 C:11 14.29 -10.60 C:7 15.50 -8.50 C:10 13.08 -9.90 C:9 13.08 -8.50 C:13 15.50 -12.70 C:14 16.71 -12.00 C:2 19.14 -12.00 C:5 17.92 -8.50 O 19.14 -9.20 C:15 17.92 -14.10 C:12 14.29 -12.00 C:8 14.29 -7.80 C:6 16.71 -7.80 C:1 17.92 -12.70 C:3 19.14 -10.60 C:4 17.92 -9.90 1 16 2 2 16 1 3 17 1 4 18 1 22 5 -2 6 19 2 7 9 1 7 17 2 8 18 2 8 19 1 9 10 1 10 18 1 11 12 1 11 17 1 12 20 1 13 20 1 13 21 1 14 19 1 14 22 1 21 15 -2 15 22 1 20 16 -2 21 22 1', '22 23 C 16.71 -14.80 C 19.14 -14.80 C 13.08 -12.70 C 14.29 -6.40 C 16.71 -10.60 O 16.71 -6.40 C 14.29 -10.60 C 15.50 -8.50 C 13.08 -9.90 C 13.08 -8.50 C 15.50 -12.70 C 16.71 -12.00 C 19.14 -12.00 C 17.92 -8.50 O 19.14 -9.20 C 17.92 -14.10 C 14.29 -12.00 C 14.29 -7.80 C 16.71 -7.80 C 17.92 -12.70 C 19.14 -10.60 C 17.92 -9.90 1 16 2 2 16 1 3 17 1 4 18 1 22 5 -2 6 19 2 7 9 1 7 17 2 8 18 2 8 19 1 9 10 1 10 18 1 11 12 1 11 17 1 12 20 1 13 20 1 13 21 1 14 19 1 14 22 1 21 15 -2 15 22 1 20 16 -2 21 22 1', '22 23 C:112 16.71 -14.80 C:18 19.14 -14.80 C:18 13.08 -12.70 C:19 14.29 -6.40 C:17 16.71 -10.60 O 16.71 -6.40 C:123 14.29 -10.60 C:124 15.50 -8.50 C:24 13.08 -9.90 C:41 13.08 -8.50 C:35 15.50 -12.70 C:30 16.71 -12.00 C:34 19.14 -12.00 C:55 17.92 -8.50 O 19.14 -9.20 C:148 17.92 -14.10 C:136 14.29 -12.00 C:161 14.29 -7.80 C:197 16.71 -7.80 C:42 17.92 -12.70 C:62 19.14 -10.60 C:59 17.92 -9.90 1 16 2 2 16 1 3 17 1 4 18 1 22 5 -2 6 19 2 7 9 1 7 17 2 8 18 2 8 19 1 9 10 1 10 18 1 11 12 1 11 17 1 12 20 1 13 20 1 13 21 1 14 19 1 14 22 1 21 15 -2 15 22 1 20 16 -2 21 22 1', 'C20H30O2', 302.213, 'C+C', 'np08_1637_3', 4236, '', '', '1', 47, NULL, NULL),
(16985, 'Durumhemiketalolide A', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:1]12[CH2:2][C@@H:3](O[C:16](=O)[C:15]1=[CH2:17])[C@@:4]3([CH2:18]O)[CH2:5][CH2:6][CH:7]=[C:8]([CH3:19])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[CH2:13][C@:14]2(O)O3', '[H][C@@]12C[C@@H](OC(=O)C1=C)[C@@]3(CO)CCC=C(C)CCC=C(C)C[C@]2(O)O3', '[H][C@@:46]12[CH2:32][C@@H:85](O[C:168](=O)[C:139]1=[CH2:124])[C@@:72]3([CH2:67]O)[CH2:34][CH2:22][CH:127]=[C:134]([CH3:15])[CH2:40][CH2:25][CH:131]=[C:128]([CH3:19])[CH2:46][C@:114]2(O)O3', '26 28 H 16.24 -13.28 C:17 17.99 -14.83 C:19 13.06 -6.29 C:20 11.84 -12.70 O 20.46 -13.40 O 19.24 -9.86 O 15.54 -13.40 C:11 13.06 -10.56 C:7 14.29 -8.43 C:10 11.84 -9.86 C:6 15.54 -7.71 C:18 17.99 -9.15 C:9 11.84 -8.43 C:5 16.75 -8.43 C:13 14.29 -12.70 C:2 17.99 -11.99 O 19.24 -11.27 O 15.54 -10.56 C:8 13.06 -7.71 C:12 13.06 -11.99 C:15 17.99 -13.40 C:16 19.24 -12.70 C:3 17.99 -10.56 C:1 16.75 -12.70 C:14 15.54 -11.99 C:4 16.75 -9.86 24 1 -1 2 21 2 3 19 1 4 20 1 5 22 2 6 12 1 25 7 -1 8 10 1 8 20 2 9 11 1 9 19 2 10 13 1 11 14 1 26 12 -1 13 19 1 14 26 1 15 20 1 15 25 1 16 23 1 16 24 1 17 22 1 23 17 -2 18 25 1 18 26 1 21 22 1 21 24 1 23 26 1 24 25 1', '26 28 H 16.24 -13.28 C 17.99 -14.83 C 13.06 -6.29 C 11.84 -12.70 O 20.46 -13.40 O 19.24 -9.86 O 15.54 -13.40 C 13.06 -10.56 C 14.29 -8.43 C 11.84 -9.86 C 15.54 -7.71 C 17.99 -9.15 C 11.84 -8.43 C 16.75 -8.43 C 14.29 -12.70 C 17.99 -11.99 O 19.24 -11.27 O 15.54 -10.56 C 13.06 -7.71 C 13.06 -11.99 C 17.99 -13.40 C 19.24 -12.70 C 17.99 -10.56 C 16.75 -12.70 C 15.54 -11.99 C 16.75 -9.86 24 1 -1 2 21 2 3 19 1 4 20 1 5 22 2 6 12 1 25 7 -1 8 10 1 8 20 2 9 11 1 9 19 2 10 13 1 11 14 1 26 12 -1 13 19 1 14 26 1 15 20 1 15 25 1 16 23 1 16 24 1 17 22 1 23 17 -2 18 25 1 18 26 1 21 22 1 21 24 1 23 26 1 24 25 1', '26 28 H 16.24 -13.28 C:124 17.99 -14.83 C:15 13.06 -6.29 C:19 11.84 -12.70 O 20.46 -13.40 O 19.24 -9.86 O 15.54 -13.40 C:131 13.06 -10.56 C:127 14.29 -8.43 C:25 11.84 -9.86 C:22 15.54 -7.71 C:67 17.99 -9.15 C:40 11.84 -8.43 C:34 16.75 -8.43 C:46 14.29 -12.70 C:32 17.99 -11.99 O 19.24 -11.27 O 15.54 -10.56 C:134 13.06 -7.71 C:128 13.06 -11.99 C:139 17.99 -13.40 C:168 19.24 -12.70 C:85 17.99 -10.56 C:46 16.75 -12.70 C:114 15.54 -11.99 C:72 16.75 -9.86 24 1 -1 2 21 2 3 19 1 4 20 1 5 22 2 6 12 1 25 7 -1 8 10 1 8 20 2 9 11 1 9 19 2 10 13 1 11 14 1 26 12 -1 13 19 1 14 26 1 15 20 1 15 25 1 16 23 1 16 24 1 17 22 1 23 17 -2 18 25 1 18 26 1 21 22 1 21 24 1 23 26 1 24 25 1', 'C20H28O5', 348.219, 'C', 'np09_152_1', 4237, '', '', '1', 47, NULL, NULL),
(16986, 'Durumhemiketalolide B', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:1]12[CH2:2][C@@H:3](O[C:16](=O)[C:15]1=[CH2:17])[C@@:4]3([CH2:18]O[C:18001]([CH3:18002])=O)[CH2:5][CH2:6][CH:7]=[C:8]([CH3:19])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[CH2:13][C@:14]2(O)O3', '[H][C@@]12C[C@@H](OC(=O)C1=C)[C@@]3(COC(C)=O)CCC=C(C)CCC=C(C)C[C@]2(O)O3', '[H][C@@:46]12[CH2:33][C@@H:83](O[C:168](=O)[C:140]1=[CH2:124])[C@@:74]3([CH2:67]O[C:172]([CH3:21])=O)[CH2:34][CH2:22][CH:128]=[C:133]([CH3:15])[CH2:39][CH2:25][CH:131]=[C:128]([CH3:19])[CH2:46][C@:115]2(O)O3', '29 31 H 15.59 -13.32 C:17 17.34 -14.86 C:18002 21.01 -9.91 C:19 12.43 -6.34 C:20 11.21 -12.74 O 19.81 -7.76 O 19.81 -13.44 O 14.89 -13.44 C:11 12.43 -10.60 C:7 13.66 -8.48 C:10 11.21 -9.91 C:6 14.89 -7.76 C:9 11.21 -8.48 C:5 16.10 -8.48 C:18 17.34 -9.20 C:13 13.66 -12.74 C:2 17.34 -12.03 O 18.59 -9.91 O 18.59 -11.31 O 14.89 -10.60 C:18001 19.81 -9.20 C:8 12.43 -7.76 C:12 12.43 -12.03 C:15 17.34 -13.44 C:16 18.59 -12.74 C:3 17.34 -10.60 C:1 16.10 -12.74 C:14 14.89 -12.03 C:4 16.10 -9.91 27 1 -1 2 24 2 3 21 1 4 22 1 5 23 1 6 21 2 7 25 2 28 8 -1 9 11 1 9 23 2 10 12 1 10 22 2 11 13 1 12 14 1 13 22 1 14 29 1 15 18 1 29 15 -1 16 23 1 16 28 1 17 26 1 17 27 1 18 21 1 19 25 1 26 19 -2 20 28 1 20 29 1 24 25 1 24 27 1 26 29 1 27 28 1', '29 31 H 15.59 -13.32 C 17.34 -14.86 C 21.01 -9.91 C 12.43 -6.34 C 11.21 -12.74 O 19.81 -7.76 O 19.81 -13.44 O 14.89 -13.44 C 12.43 -10.60 C 13.66 -8.48 C 11.21 -9.91 C 14.89 -7.76 C 11.21 -8.48 C 16.10 -8.48 C 17.34 -9.20 C 13.66 -12.74 C 17.34 -12.03 O 18.59 -9.91 O 18.59 -11.31 O 14.89 -10.60 C 19.81 -9.20 C 12.43 -7.76 C 12.43 -12.03 C 17.34 -13.44 C 18.59 -12.74 C 17.34 -10.60 C 16.10 -12.74 C 14.89 -12.03 C 16.10 -9.91 27 1 -1 2 24 2 3 21 1 4 22 1 5 23 1 6 21 2 7 25 2 28 8 -1 9 11 1 9 23 2 10 12 1 10 22 2 11 13 1 12 14 1 13 22 1 14 29 1 15 18 1 29 15 -1 16 23 1 16 28 1 17 26 1 17 27 1 18 21 1 19 25 1 26 19 -2 20 28 1 20 29 1 24 25 1 24 27 1 26 29 1 27 28 1', '29 31 H 15.59 -13.32 C:124 17.34 -14.86 C:21 21.01 -9.91 C:15 12.43 -6.34 C:19 11.21 -12.74 O 19.81 -7.76 O 19.81 -13.44 O 14.89 -13.44 C:131 12.43 -10.60 C:128 13.66 -8.48 C:25 11.21 -9.91 C:22 14.89 -7.76 C:39 11.21 -8.48 C:34 16.10 -8.48 C:67 17.34 -9.20 C:46 13.66 -12.74 C:33 17.34 -12.03 O 18.59 -9.91 O 18.59 -11.31 O 14.89 -10.60 C:172 19.81 -9.20 C:133 12.43 -7.76 C:128 12.43 -12.03 C:140 17.34 -13.44 C:168 18.59 -12.74 C:83 17.34 -10.60 C:46 16.10 -12.74 C:115 14.89 -12.03 C:74 16.10 -9.91 27 1 -1 2 24 2 3 21 1 4 22 1 5 23 1 6 21 2 7 25 2 28 8 -1 9 11 1 9 23 2 10 12 1 10 22 2 11 13 1 12 14 1 13 22 1 14 29 1 15 18 1 29 15 -1 16 23 1 16 28 1 17 26 1 17 27 1 18 21 1 19 25 1 26 19 -2 20 28 1 20 29 1 24 25 1 24 27 1 26 29 1 27 28 1', 'C22H30O6', 390.24, 'C', 'np09_152_2', 4237, '', '', '1', 47, NULL, NULL),
(16987, 'Durumhemiketalolide C', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:1]12[CH2:2][C@@H:3](O[C:16](=O)[C:15]1=[CH2:17])[C@:4]3([CH2:18]O[C:18001]([CH3:18002])=O)[CH2:5][CH2:6][CH:7]=[C:8]([CH3:19])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[CH2:13][C@:14]2(O)O3', '[H][C@@]12C[C@@H](OC(=O)C1=C)[C@]3(COC(C)=O)CCC=C(C)CCC=C(C)C[C@]2(O)O3', '[H][C@@:48]12[CH2:35][C@@H:83](O[C:171](=O)[C:139]1=[CH2:124])[C@:74]3([CH2:67]O[C:171]([CH3:21])=O)[CH2:35][CH2:22][CH:126]=[C:134]([CH3:16])[CH2:38][CH2:25][CH:131]=[C:128]([CH3:18])[CH2:47][C@:115]2(O)O3', '29 31 H 15.58 -13.32 C:17 17.33 -14.86 C:18002 21.01 -9.91 C:19 12.43 -6.34 C:20 11.21 -12.74 O 19.81 -7.76 O 19.81 -13.44 O 14.89 -13.44 C:11 12.43 -10.60 C:7 13.66 -8.48 C:10 11.21 -9.91 C:6 14.89 -7.76 C:9 11.21 -8.48 C:5 16.09 -8.48 C:18 17.33 -9.20 C:13 13.66 -12.74 C:2 17.33 -12.03 O 18.59 -9.91 O 18.59 -11.31 O 14.89 -10.60 C:18001 19.81 -9.20 C:8 12.43 -7.76 C:12 12.43 -12.03 C:15 17.33 -13.44 C:16 18.59 -12.74 C:3 17.33 -10.60 C:1 16.09 -12.74 C:14 14.89 -12.03 C:4 16.09 -9.91 27 1 -1 2 24 2 3 21 1 4 22 1 5 23 1 6 21 2 7 25 2 28 8 -1 9 11 1 9 23 2 10 12 1 10 22 2 11 13 1 12 14 1 13 22 1 14 29 1 15 18 1 29 15 -2 16 23 1 16 28 1 17 26 1 17 27 1 18 21 1 19 25 1 26 19 -2 20 28 1 20 29 1 24 25 1 24 27 1 26 29 1 27 28 1', '29 31 H 15.58 -13.32 C 17.33 -14.86 C 21.01 -9.91 C 12.43 -6.34 C 11.21 -12.74 O 19.81 -7.76 O 19.81 -13.44 O 14.89 -13.44 C 12.43 -10.60 C 13.66 -8.48 C 11.21 -9.91 C 14.89 -7.76 C 11.21 -8.48 C 16.09 -8.48 C 17.33 -9.20 C 13.66 -12.74 C 17.33 -12.03 O 18.59 -9.91 O 18.59 -11.31 O 14.89 -10.60 C 19.81 -9.20 C 12.43 -7.76 C 12.43 -12.03 C 17.33 -13.44 C 18.59 -12.74 C 17.33 -10.60 C 16.09 -12.74 C 14.89 -12.03 C 16.09 -9.91 27 1 -1 2 24 2 3 21 1 4 22 1 5 23 1 6 21 2 7 25 2 28 8 -1 9 11 1 9 23 2 10 12 1 10 22 2 11 13 1 12 14 1 13 22 1 14 29 1 15 18 1 29 15 -2 16 23 1 16 28 1 17 26 1 17 27 1 18 21 1 19 25 1 26 19 -2 20 28 1 20 29 1 24 25 1 24 27 1 26 29 1 27 28 1', '29 31 H 15.58 -13.32 C:124 17.33 -14.86 C:21 21.01 -9.91 C:16 12.43 -6.34 C:18 11.21 -12.74 O 19.81 -7.76 O 19.81 -13.44 O 14.89 -13.44 C:131 12.43 -10.60 C:126 13.66 -8.48 C:25 11.21 -9.91 C:22 14.89 -7.76 C:38 11.21 -8.48 C:35 16.09 -8.48 C:67 17.33 -9.20 C:47 13.66 -12.74 C:35 17.33 -12.03 O 18.59 -9.91 O 18.59 -11.31 O 14.89 -10.60 C:171 19.81 -9.20 C:134 12.43 -7.76 C:128 12.43 -12.03 C:139 17.33 -13.44 C:171 18.59 -12.74 C:83 17.33 -10.60 C:48 16.09 -12.74 C:115 14.89 -12.03 C:74 16.09 -9.91 27 1 -1 2 24 2 3 21 1 4 22 1 5 23 1 6 21 2 7 25 2 28 8 -1 9 11 1 9 23 2 10 12 1 10 22 2 11 13 1 12 14 1 13 22 1 14 29 1 15 18 1 29 15 -2 16 23 1 16 28 1 17 26 1 17 27 1 18 21 1 19 25 1 26 19 -2 20 28 1 20 29 1 24 25 1 24 27 1 26 29 1 27 28 1', 'C22H30O6', 390.24, 'C', 'np09_152_3', 4237, '', '', '1', 47, NULL, NULL),
(16988, '13-Dehydroxysarcoglaucol', '2,5,6,9,10,13,14,16-octahydro-4,12,15-trimethylcyclotetradeca[b]furan-8-carboxylic acid methyl ester', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:2]12[CH:3]=[C:4]([CH3:18])[CH2:5][CH2:6][CH:7]=[C:8]([C:19](=O)O[CH3:19001])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[CH2:13][CH2:14][C:1]1=[C:15]([CH3:17])[CH2:16]O2', '[H][C@]12C=C(C)CCC=C(C(=O)OC)CCC=C(C)CCC1=C(C)CO2', '[H][C@:85]12[CH:127]=[C:142]([CH3:15])[CH2:40][CH2:27][CH:144]=[C:131]([C:170](=O)O[CH3:51])[CH2:36][CH2:25][CH:124]=[C:137]([CH3:16])[CH2:38][CH2:27][C:135]1=[C:128]([CH3:10])[CH2:79]O2', '25 26 H 18.45 -8.69 C:19001 9.87 -11.77 C:20 16.93 -13.82 C:18 16.93 -7.39 C:17 22.35 -10.99 O 11.26 -9.38 C:11 15.26 -11.97 C:7 12.93 -9.24 C:3 17.69 -9.74 C:10 14.09 -12.82 C:6 14.09 -8.39 C:5 15.26 -9.24 C:13 17.69 -11.46 C:9 12.93 -11.97 C:14 19.07 -11.77 C:16 21.23 -8.81 O 11.26 -11.77 O 19.92 -8.31 C:12 16.62 -12.41 C:4 16.62 -8.81 C:15 21.23 -10.17 C:19 11.96 -10.59 C:8 13.37 -10.59 C:1 19.92 -10.59 C:2 19.07 -9.38 25 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 10 1 7 19 2 8 11 1 8 23 2 9 20 2 9 25 1 10 14 1 11 12 1 12 20 1 13 15 1 13 19 1 14 23 1 15 24 1 16 18 1 16 21 1 17 22 1 18 25 1 21 24 2 22 23 1 24 25 1', '25 26 H 18.45 -8.69 C 9.87 -11.77 C 16.93 -13.82 C 16.93 -7.39 C 22.35 -10.99 O 11.26 -9.38 C 15.26 -11.97 C 12.93 -9.24 C 17.69 -9.74 C 14.09 -12.82 C 14.09 -8.39 C 15.26 -9.24 C 17.69 -11.46 C 12.93 -11.97 C 19.07 -11.77 C 21.23 -8.81 O 11.26 -11.77 O 19.92 -8.31 C 16.62 -12.41 C 16.62 -8.81 C 21.23 -10.17 C 11.96 -10.59 C 13.37 -10.59 C 19.92 -10.59 C 19.07 -9.38 25 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 10 1 7 19 2 8 11 1 8 23 2 9 20 2 9 25 1 10 14 1 11 12 1 12 20 1 13 15 1 13 19 1 14 23 1 15 24 1 16 18 1 16 21 1 17 22 1 18 25 1 21 24 2 22 23 1 24 25 1', '25 26 H 18.45 -8.69 C:51 9.87 -11.77 C:16 16.93 -13.82 C:15 16.93 -7.39 C:10 22.35 -10.99 O 11.26 -9.38 C:124 15.26 -11.97 C:144 12.93 -9.24 C:127 17.69 -9.74 C:25 14.09 -12.82 C:27 14.09 -8.39 C:40 15.26 -9.24 C:38 17.69 -11.46 C:36 12.93 -11.97 C:27 19.07 -11.77 C:79 21.23 -8.81 O 11.26 -11.77 O 19.92 -8.31 C:137 16.62 -12.41 C:142 16.62 -8.81 C:128 21.23 -10.17 C:170 11.96 -10.59 C:131 13.37 -10.59 C:135 19.92 -10.59 C:85 19.07 -9.38 25 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 10 1 7 19 2 8 11 1 8 23 2 9 20 2 9 25 1 10 14 1 11 12 1 12 20 1 13 15 1 13 19 1 14 23 1 15 24 1 16 18 1 16 21 1 17 22 1 18 25 1 21 24 2 22 23 1 24 25 1', 'C21H30O3', 330.231, 'C', 'obc03_944_1', 4238, '', '', '1', 47, NULL, NULL),
(16989, '13-Dehydroxysarcoglaucol-16-one', '2,5,6,9,10,13,14,16-octahydro-4,12,15-trimethyl-16-oxocyclotetradeca[b]furan-8-carboxylic acid methyl ester', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:2]12[CH:3]=[C:4]([CH3:18])[CH2:5][CH2:6][CH:7]=[C:8]([C:19](=O)O[CH3:19001])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[CH2:13][CH2:14][C:1]1=[C:15]([CH3:17])[C:16](=O)O2', '[H][C@]12C=C(C)CCC=C(C(=O)OC)CCC=C(C)CCC1=C(C)C(=O)O2', '[H][C@:81]12[CH:121]=[C:146]([CH3:16])[CH2:40][CH2:27][CH:144]=[C:132]([C:170](=O)O[CH3:52])[CH2:36][CH2:26][CH:125]=[C:136]([CH3:16])[CH2:37][CH2:28][C:166]1=[C:123]([CH3:9])[C:178](=O)O2', '26 27 H 18.45 -8.69 C:19001 9.87 -11.77 C:20 16.93 -13.82 C:18 16.93 -7.39 C:17 22.35 -10.99 O 11.26 -9.38 O 22.35 -7.96 C:11 15.26 -11.97 C:7 12.93 -9.24 C:3 17.69 -9.74 C:10 14.09 -12.82 C:6 14.09 -8.39 C:5 15.26 -9.24 C:13 17.69 -11.46 C:9 12.93 -11.97 C:14 19.07 -11.77 O 11.26 -11.77 O 19.92 -8.31 C:12 16.62 -12.41 C:4 16.62 -8.81 C:15 21.23 -10.17 C:19 11.96 -10.59 C:16 21.23 -8.81 C:8 13.37 -10.59 C:1 19.92 -10.59 C:2 19.07 -9.38 26 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 23 2 8 11 1 8 19 2 9 12 1 9 24 2 10 20 2 10 26 1 11 15 1 12 13 1 13 20 1 14 16 1 14 19 1 15 24 1 16 25 1 17 22 1 18 23 1 18 26 1 21 23 1 21 25 2 22 24 1 25 26 1', '26 27 H 18.45 -8.69 C 9.87 -11.77 C 16.93 -13.82 C 16.93 -7.39 C 22.35 -10.99 O 11.26 -9.38 O 22.35 -7.96 C 15.26 -11.97 C 12.93 -9.24 C 17.69 -9.74 C 14.09 -12.82 C 14.09 -8.39 C 15.26 -9.24 C 17.69 -11.46 C 12.93 -11.97 C 19.07 -11.77 O 11.26 -11.77 O 19.92 -8.31 C 16.62 -12.41 C 16.62 -8.81 C 21.23 -10.17 C 11.96 -10.59 C 21.23 -8.81 C 13.37 -10.59 C 19.92 -10.59 C 19.07 -9.38 26 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 23 2 8 11 1 8 19 2 9 12 1 9 24 2 10 20 2 10 26 1 11 15 1 12 13 1 13 20 1 14 16 1 14 19 1 15 24 1 16 25 1 17 22 1 18 23 1 18 26 1 21 23 1 21 25 2 22 24 1 25 26 1', '26 27 H 18.45 -8.69 C:52 9.87 -11.77 C:16 16.93 -13.82 C:16 16.93 -7.39 C:9 22.35 -10.99 O 11.26 -9.38 O 22.35 -7.96 C:125 15.26 -11.97 C:144 12.93 -9.24 C:121 17.69 -9.74 C:26 14.09 -12.82 C:27 14.09 -8.39 C:40 15.26 -9.24 C:37 17.69 -11.46 C:36 12.93 -11.97 C:28 19.07 -11.77 O 11.26 -11.77 O 19.92 -8.31 C:136 16.62 -12.41 C:146 16.62 -8.81 C:123 21.23 -10.17 C:170 11.96 -10.59 C:178 21.23 -8.81 C:132 13.37 -10.59 C:166 19.92 -10.59 C:81 19.07 -9.38 26 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 23 2 8 11 1 8 19 2 9 12 1 9 24 2 10 20 2 10 26 1 11 15 1 12 13 1 13 20 1 14 16 1 14 19 1 15 24 1 16 25 1 17 22 1 18 23 1 18 26 1 21 23 1 21 25 2 22 24 1 25 26 1', 'C21H28O4', 344.23, 'C', 'obc03_944_2', 4238, '', '', '1', 47, NULL, NULL),
(16990, 'Sarcoglaucol-16-one', '2,5,6,9,10,13,14,16-octahydro-13-hydroxy-4,12,15-trimethyl-16-oxocyclotetradeca[b]furan-8-carboxylic acid methyl ester', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:2]12[CH:3]=[C:4]([CH3:18])[CH2:5][CH2:6][CH:7]=[C:8]([C:19](=O)O[CH3:19001])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[C@@H:13](O)[CH2:14][C:1]1=[C:15]([CH3:17])[C:16](=O)O2', '[H][C@]12C=C(C)CCC=C(C(=O)OC)CCC=C(C)[C@@H](O)CC1=C(C)C(=O)O2', '[H][C@:80]12[CH:122]=[C:147]([CH3:16])[CH2:40][CH2:27][CH:144]=[C:132]([C:170](=O)O[CH3:52])[CH2:37][CH2:25][CH:126]=[C:140]([CH3:10])[C@@H:78](O)[CH2:37][C:164]1=[C:125]([CH3:9])[C:177](=O)O2', '27 28 H 19.58 -9.53 C:19001 10.95 -12.63 C:18 18.04 -8.21 C:20 18.04 -14.69 C:17 23.50 -11.84 O 23.50 -8.88 O 12.34 -10.22 O 18.47 -11.15 C:11 16.35 -12.84 C:7 14.01 -10.08 C:3 18.81 -10.58 C:10 15.18 -13.69 C:6 15.18 -9.23 C:5 16.35 -10.08 C:9 14.01 -12.84 C:14 20.20 -12.63 O 12.34 -12.63 O 21.05 -9.15 C:4 17.73 -9.65 C:12 17.73 -13.28 C:15 22.37 -11.02 C:16 22.37 -9.65 C:19 13.04 -11.44 C:8 14.45 -11.44 C:1 21.05 -11.44 C:13 18.81 -12.31 C:2 20.20 -10.22 27 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 23 2 26 8 -1 9 12 1 9 20 2 10 13 1 10 24 2 11 19 2 11 27 1 12 15 1 13 14 1 14 19 1 15 24 1 16 25 1 16 26 1 17 23 1 18 22 1 18 27 1 20 26 1 21 22 1 21 25 2 23 24 1 25 27 1', '27 28 H 19.58 -9.53 C 10.95 -12.63 C 18.04 -8.21 C 18.04 -14.69 C 23.50 -11.84 O 23.50 -8.88 O 12.34 -10.22 O 18.47 -11.15 C 16.35 -12.84 C 14.01 -10.08 C 18.81 -10.58 C 15.18 -13.69 C 15.18 -9.23 C 16.35 -10.08 C 14.01 -12.84 C 20.20 -12.63 O 12.34 -12.63 O 21.05 -9.15 C 17.73 -9.65 C 17.73 -13.28 C 22.37 -11.02 C 22.37 -9.65 C 13.04 -11.44 C 14.45 -11.44 C 21.05 -11.44 C 18.81 -12.31 C 20.20 -10.22 27 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 23 2 26 8 -1 9 12 1 9 20 2 10 13 1 10 24 2 11 19 2 11 27 1 12 15 1 13 14 1 14 19 1 15 24 1 16 25 1 16 26 1 17 23 1 18 22 1 18 27 1 20 26 1 21 22 1 21 25 2 23 24 1 25 27 1', '27 28 H 19.58 -9.53 C:52 10.95 -12.63 C:16 18.04 -8.21 C:10 18.04 -14.69 C:9 23.50 -11.84 O 23.50 -8.88 O 12.34 -10.22 O 18.47 -11.15 C:126 16.35 -12.84 C:144 14.01 -10.08 C:122 18.81 -10.58 C:25 15.18 -13.69 C:27 15.18 -9.23 C:40 16.35 -10.08 C:37 14.01 -12.84 C:37 20.20 -12.63 O 12.34 -12.63 O 21.05 -9.15 C:147 17.73 -9.65 C:140 17.73 -13.28 C:125 22.37 -11.02 C:177 22.37 -9.65 C:170 13.04 -11.44 C:132 14.45 -11.44 C:164 21.05 -11.44 C:78 18.81 -12.31 C:80 20.20 -10.22 27 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 7 23 2 26 8 -1 9 12 1 9 20 2 10 13 1 10 24 2 11 19 2 11 27 1 12 15 1 13 14 1 14 19 1 15 24 1 16 25 1 16 26 1 17 23 1 18 22 1 18 27 1 20 26 1 21 22 1 21 25 2 23 24 1 25 27 1', 'C21H28O5', 360.23, 'C', 'obc03_944_3', 4238, '', '', '1', 47, NULL, NULL),
(16991, 'Sarcoglaucol', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:2]12[CH:3]=[C:4]([CH3:18])[CH2:5][CH2:6][CH:7]=[C:8]([C:19](=O)O[CH3:19001])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:20])[C@@H:13](O)[CH2:14][C:1]1=[C:15]([CH3:17])[CH2:16]O2', '[H][C@]12C=C(C)CCC=C(C(=O)OC)CCC=C(C)[C@@H](O)CC1=C(C)CO2', '[H][C@:85]12[CH:128]=[C:142]([CH3:15])[CH2:40][CH2:27][CH:145]=[C:132]([C:170](=O)O[CH3:52])[CH2:37][CH2:25][CH:126]=[C:140]([CH3:10])[C@@H:77](O)[CH2:35][C:133]1=[C:131]([CH3:10])[CH2:79]O2', '26 27 H 19.59 -9.51 C:19001 10.99 -12.62 C:18 18.06 -8.21 C:17 23.51 -11.83 C:20 18.06 -14.67 O 12.38 -10.21 O 18.48 -11.13 C:11 16.38 -12.81 C:7 14.05 -10.07 C:3 18.83 -10.57 C:10 15.22 -13.67 C:6 15.22 -9.21 C:5 16.38 -10.07 C:9 14.05 -12.81 C:16 22.38 -9.63 C:14 20.21 -12.62 O 12.38 -12.62 O 21.07 -9.13 C:4 17.75 -9.63 C:15 22.38 -11.00 C:12 17.75 -13.25 C:19 13.08 -11.42 C:8 14.49 -11.42 C:1 21.07 -11.42 C:13 18.83 -12.30 C:2 20.21 -10.21 26 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 25 7 -1 8 11 1 8 21 2 9 12 1 9 23 2 10 19 2 10 26 1 11 14 1 12 13 1 13 19 1 14 23 1 15 18 1 15 20 1 16 24 1 16 25 1 17 22 1 18 26 1 20 24 2 21 25 1 22 23 1 24 26 1', '26 27 H 19.59 -9.51 C 10.99 -12.62 C 18.06 -8.21 C 23.51 -11.83 C 18.06 -14.67 O 12.38 -10.21 O 18.48 -11.13 C 16.38 -12.81 C 14.05 -10.07 C 18.83 -10.57 C 15.22 -13.67 C 15.22 -9.21 C 16.38 -10.07 C 14.05 -12.81 C 22.38 -9.63 C 20.21 -12.62 O 12.38 -12.62 O 21.07 -9.13 C 17.75 -9.63 C 22.38 -11.00 C 17.75 -13.25 C 13.08 -11.42 C 14.49 -11.42 C 21.07 -11.42 C 18.83 -12.30 C 20.21 -10.21 26 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 25 7 -1 8 11 1 8 21 2 9 12 1 9 23 2 10 19 2 10 26 1 11 14 1 12 13 1 13 19 1 14 23 1 15 18 1 15 20 1 16 24 1 16 25 1 17 22 1 18 26 1 20 24 2 21 25 1 22 23 1 24 26 1', '26 27 H 19.59 -9.51 C:52 10.99 -12.62 C:15 18.06 -8.21 C:10 23.51 -11.83 C:10 18.06 -14.67 O 12.38 -10.21 O 18.48 -11.13 C:126 16.38 -12.81 C:145 14.05 -10.07 C:128 18.83 -10.57 C:25 15.22 -13.67 C:27 15.22 -9.21 C:40 16.38 -10.07 C:37 14.05 -12.81 C:79 22.38 -9.63 C:35 20.21 -12.62 O 12.38 -12.62 O 21.07 -9.13 C:142 17.75 -9.63 C:131 22.38 -11.00 C:140 17.75 -13.25 C:170 13.08 -11.42 C:132 14.49 -11.42 C:133 21.07 -11.42 C:77 18.83 -12.30 C:85 20.21 -10.21 26 1 -1 2 17 1 3 19 1 4 20 1 5 21 1 6 22 2 25 7 -1 8 11 1 8 21 2 9 12 1 9 23 2 10 19 2 10 26 1 11 14 1 12 13 1 13 19 1 14 23 1 15 18 1 15 20 1 16 24 1 16 25 1 17 22 1 18 26 1 20 24 2 21 25 1 22 23 1 24 26 1', 'C21H30O4', 346.23, 'C', 'obc03_944_4', 4238, '', '', '1', 47, NULL, NULL),
(16992, '', '(3E) 7-hydroxy-4,8,15,15-tetramethyl-1-[(E)-12-methyl-10-oxo-12-pentenyl]-3,8-decadienyl acetate', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:9]=[C:8]([CH3:19])[CH:7](O)[CH2:6][CH2:5][C:4]([CH3:18])=[CH:3][CH2:2][CH:1]([CH2:14][CH2:13][C:12]([CH3:20])=[CH:11][CH:10]=O)[C:15]([CH3:17])([CH3:16])O[C:15001]([CH3:15002])=O', 'C=C(C)C(O)CCC(C)=CCC(CCC(C)=CC=O)C(C)(C)OC(C)=O', '[CH2:111]=[C:147]([CH3:18])[CH:76](O)[CH2:33][CH2:36][C:135]([CH3:16])=[CH:124][CH2:29][CH:47]([CH2:28][CH2:40][C:164]([CH3:18])=[CH:127][CH:191]=O)[C:86]([CH3:24])([CH3:23])O[C:170]([CH3:23])=O', '26 25 C:9 14.81 -7.94 C:19 16.02 -5.84 C:15002 18.44 -17.04 C:20 14.81 -12.14 C:18 18.44 -10.04 C:17 20.87 -14.24 C:16 18.44 -14.24 O 13.59 -10.04 O 17.23 -14.94 O 17.23 -9.34 C:10 14.81 -9.34 C:11 16.02 -10.04 C:3 20.87 -10.04 C:5 19.65 -7.94 C:13 17.23 -12.14 C:2 20.87 -11.44 C:6 18.44 -7.24 C:14 18.44 -11.44 O 19.65 -14.94 C:8 16.02 -7.24 C:15001 18.44 -15.64 C:12 16.02 -11.44 C:4 19.65 -9.34 C:7 17.23 -7.94 C:1 19.65 -12.14 C:15 19.65 -13.54 1 20 2 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 26 1 8 11 2 9 21 2 10 24 1 11 12 1 12 22 2 13 16 1 13 23 2 14 17 1 14 23 1 15 18 1 15 22 1 16 25 1 17 24 1 18 25 1 19 21 1 19 26 1 20 24 1 25 26 1', '26 25 C 14.81 -7.94 C 16.02 -5.84 C 18.44 -17.04 C 14.81 -12.14 C 18.44 -10.04 C 20.87 -14.24 C 18.44 -14.24 O 13.59 -10.04 O 17.23 -14.94 O 17.23 -9.34 C 14.81 -9.34 C 16.02 -10.04 C 20.87 -10.04 C 19.65 -7.94 C 17.23 -12.14 C 20.87 -11.44 C 18.44 -7.24 C 18.44 -11.44 O 19.65 -14.94 C 16.02 -7.24 C 18.44 -15.64 C 16.02 -11.44 C 19.65 -9.34 C 17.23 -7.94 C 19.65 -12.14 C 19.65 -13.54 1 20 2 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 26 1 8 11 2 9 21 2 10 24 1 11 12 1 12 22 2 13 16 1 13 23 2 14 17 1 14 23 1 15 18 1 15 22 1 16 25 1 17 24 1 18 25 1 19 21 1 19 26 1 20 24 1 25 26 1', '26 25 C:111 14.81 -7.94 C:18 16.02 -5.84 C:23 18.44 -17.04 C:18 14.81 -12.14 C:16 18.44 -10.04 C:24 20.87 -14.24 C:23 18.44 -14.24 O 13.59 -10.04 O 17.23 -14.94 O 17.23 -9.34 C:191 14.81 -9.34 C:127 16.02 -10.04 C:124 20.87 -10.04 C:36 19.65 -7.94 C:40 17.23 -12.14 C:29 20.87 -11.44 C:33 18.44 -7.24 C:28 18.44 -11.44 O 19.65 -14.94 C:147 16.02 -7.24 C:170 18.44 -15.64 C:164 16.02 -11.44 C:135 19.65 -9.34 C:76 17.23 -7.94 C:47 19.65 -12.14 C:86 19.65 -13.54 1 20 2 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 26 1 8 11 2 9 21 2 10 24 1 11 12 1 12 22 2 13 16 1 13 23 2 14 17 1 14 23 1 15 18 1 15 22 1 16 25 1 17 24 1 18 25 1 19 21 1 19 26 1 20 24 1 25 26 1', 'C22H36O4', 364.233, 'C', 'obc03_944_5', 4238, '', '', '1', 47, NULL, NULL),
(16993, '', '(3E)-7-hydroxy-4,8,15,15-tetramethyl-1-[(Z)-12-methyl-10-oxo-12-pentenyl]-3,8-decadienyl acetate', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH2:9]=[C:8]([CH3:19])[CH:7](O)[CH2:6][CH2:5][C:4]([CH3:18])=[CH:3][CH2:2][CH:1]([CH2:14][CH2:13][C:12]([CH3:20])=[CH:11][CH:10]=O)[C:15]([CH3:17])([CH3:16])O[C:15001]([CH3:15002])=O', 'C=C(C)C(O)CCC(C)=CCC(CCC(C)=CC=O)C(C)(C)OC(C)=O', '[CH2:111]=[C:147]([CH3:18])[CH:76](O)[CH2:33][CH2:36][C:136]([CH3:16])=[CH:124][CH2:29][CH:47]([CH2:28][CH2:40][C:165]([CH3:23])=[CH:128][CH:191]=O)[C:85]([CH3:24])([CH3:23])O[C:170]([CH3:23])=O', '26 25 C:9 14.84 -7.94 C:19 16.04 -5.84 C:15002 18.46 -17.05 C:20 16.04 -10.04 C:18 18.46 -10.04 C:17 20.89 -14.25 C:16 18.46 -14.25 O 13.62 -14.25 O 17.25 -14.95 O 17.25 -9.34 C:10 14.84 -13.55 C:11 14.84 -12.15 C:3 20.89 -10.04 C:5 19.67 -7.94 C:13 17.25 -12.15 C:2 20.89 -11.45 C:6 18.46 -7.24 C:14 18.46 -11.45 O 19.67 -14.95 C:8 16.04 -7.24 C:15001 18.46 -15.65 C:12 16.04 -11.45 C:4 19.67 -9.34 C:7 17.25 -7.94 C:1 19.67 -12.15 C:15 19.67 -13.55 1 20 2 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 26 1 8 11 2 9 21 2 10 24 1 11 12 1 12 22 2 13 16 1 13 23 2 14 17 1 14 23 1 15 18 1 15 22 1 16 25 1 17 24 1 18 25 1 19 21 1 19 26 1 20 24 1 25 26 1', '26 25 C 14.84 -7.94 C 16.04 -5.84 C 18.46 -17.05 C 16.04 -10.04 C 18.46 -10.04 C 20.89 -14.25 C 18.46 -14.25 O 13.62 -14.25 O 17.25 -14.95 O 17.25 -9.34 C 14.84 -13.55 C 14.84 -12.15 C 20.89 -10.04 C 19.67 -7.94 C 17.25 -12.15 C 20.89 -11.45 C 18.46 -7.24 C 18.46 -11.45 O 19.67 -14.95 C 16.04 -7.24 C 18.46 -15.65 C 16.04 -11.45 C 19.67 -9.34 C 17.25 -7.94 C 19.67 -12.15 C 19.67 -13.55 1 20 2 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 26 1 8 11 2 9 21 2 10 24 1 11 12 1 12 22 2 13 16 1 13 23 2 14 17 1 14 23 1 15 18 1 15 22 1 16 25 1 17 24 1 18 25 1 19 21 1 19 26 1 20 24 1 25 26 1', '26 25 C:111 14.84 -7.94 C:18 16.04 -5.84 C:23 18.46 -17.05 C:23 16.04 -10.04 C:16 18.46 -10.04 C:24 20.89 -14.25 C:23 18.46 -14.25 O 13.62 -14.25 O 17.25 -14.95 O 17.25 -9.34 C:191 14.84 -13.55 C:128 14.84 -12.15 C:124 20.89 -10.04 C:36 19.67 -7.94 C:40 17.25 -12.15 C:29 20.89 -11.45 C:33 18.46 -7.24 C:28 18.46 -11.45 O 19.67 -14.95 C:147 16.04 -7.24 C:170 18.46 -15.65 C:165 16.04 -11.45 C:136 19.67 -9.34 C:76 17.25 -7.94 C:47 19.67 -12.15 C:85 19.67 -13.55 1 20 2 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 26 1 8 11 2 9 21 2 10 24 1 11 12 1 12 22 2 13 16 1 13 23 2 14 17 1 14 23 1 15 18 1 15 22 1 16 25 1 17 24 1 18 25 1 19 21 1 19 26 1 20 24 1 25 26 1', 'C22H36O4', 364.233, 'C+C', 'obc03_944_6', 4238, '', '', '1', 47, NULL, NULL),
(16994, '', '(4Z,8S,9S,12Z,14E)-9-Hydroxy-1-isopropyl-8,12-dimethyloxabicyclo[9.3.2]-hexadeca-4,12,14-trien-18-one', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH3:20][C:12]2=[CH:13][CH:14]=[C:1]([CH:15]([CH3:17])[CH3:16])[CH2:2][CH2:3][C:4]1=[CH:5][CH2:6][CH2:7][C@:8]([CH3:19])(O[C:18]1=O)[C@@H:9](O)[CH2:10][CH2:11]2', 'CC2=CC=C(C(C)C)CCC1=CCC[C@](C)(OC1=O)[C@@H](O)CC2', '[CH3:28][C:136]2=[CH:124][CH:120]=[C:145]([CH:30]([CH3:23])[CH3:20])[CH2:28][CH2:28][C:134]1=[CH:140][CH2:32][CH2:34][C@:83]([CH3:22])(O[C:167]1=O)[C@@H:67](O)[CH2:27][CH2:35]2', '23 24 C:20 14.11 -13.19 C:17 19.67 -15.68 C:16 21.61 -14.53 C:19 15.27 -7.17 O 17.51 -12.47 O 12.88 -8.57 C:13 16.42 -13.19 C:14 18.20 -13.70 C:5 18.70 -9.24 C:6 17.57 -8.56 C:3 19.94 -11.04 C:11 15.27 -11.20 C:2 20.31 -12.29 C:10 14.11 -10.56 C:7 16.42 -9.24 O 15.90 -10.30 C:12 15.27 -12.53 C:18 17.51 -11.20 C:4 18.70 -10.56 C:1 19.62 -13.39 C:15 20.31 -14.53 C:9 14.11 -9.24 C:8 15.27 -8.56 1 17 1 2 21 1 3 21 1 23 4 -1 5 18 2 22 6 -2 7 8 1 7 17 2 8 20 2 9 10 1 9 19 2 10 15 1 11 13 1 11 19 1 12 14 1 12 17 1 13 20 1 14 22 1 15 23 1 16 18 1 16 23 1 18 19 1 20 21 1 22 23 1', '23 24 C 14.11 -13.19 C 19.67 -15.68 C 21.61 -14.53 C 15.27 -7.17 O 17.51 -12.47 O 12.88 -8.57 C 16.42 -13.19 C 18.20 -13.70 C 18.70 -9.24 C 17.57 -8.56 C 19.94 -11.04 C 15.27 -11.20 C 20.31 -12.29 C 14.11 -10.56 C 16.42 -9.24 O 15.90 -10.30 C 15.27 -12.53 C 17.51 -11.20 C 18.70 -10.56 C 19.62 -13.39 C 20.31 -14.53 C 14.11 -9.24 C 15.27 -8.56 1 17 1 2 21 1 3 21 1 23 4 -1 5 18 2 22 6 -2 7 8 1 7 17 2 8 20 2 9 10 1 9 19 2 10 15 1 11 13 1 11 19 1 12 14 1 12 17 1 13 20 1 14 22 1 15 23 1 16 18 1 16 23 1 18 19 1 20 21 1 22 23 1', '23 24 C:28 14.11 -13.19 C:23 19.67 -15.68 C:20 21.61 -14.53 C:22 15.27 -7.17 O 17.51 -12.47 O 12.88 -8.57 C:124 16.42 -13.19 C:120 18.20 -13.70 C:140 18.70 -9.24 C:32 17.57 -8.56 C:28 19.94 -11.04 C:35 15.27 -11.20 C:28 20.31 -12.29 C:27 14.11 -10.56 C:34 16.42 -9.24 O 15.90 -10.30 C:136 15.27 -12.53 C:167 17.51 -11.20 C:134 18.70 -10.56 C:145 19.62 -13.39 C:30 20.31 -14.53 C:67 14.11 -9.24 C:83 15.27 -8.56 1 17 1 2 21 1 3 21 1 23 4 -1 5 18 2 22 6 -2 7 8 1 7 17 2 8 20 2 9 10 1 9 19 2 10 15 1 11 13 1 11 19 1 12 14 1 12 17 1 13 20 1 14 22 1 15 23 1 16 18 1 16 23 1 18 19 1 20 21 1 22 23 1', 'C20H30O3', 318.212, 'C', 'obc04_1133_1', 4239, '', '', '1', 47, NULL, NULL),
(16995, '', '(4Z,8S,12Z,14E)-1-Isopropyl-8,12-dimethyl-oxabicyclo-[9.3.2]hexadeca-4,12,14-trien-9,18-dione, 4Z,12Z,14E-sarcophytolide', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH3:20][C:12]2=[CH:13][CH:14]=[C:1]([CH:15]([CH3:17])[CH3:16])[CH2:2][CH2:3][C:4]1=[CH:5][CH2:6][CH2:7][C@:8]([CH3:19])(O[C:18]1=O)[C:9](=O)[CH2:10][CH2:11]2', 'CC2=CC=C(C(C)C)CCC1=CCC[C@](C)(OC1=O)C(=O)CC2', '[CH3:27][C:138]2=[CH:123][CH:120]=[C:146]([CH:31]([CH3:23])[CH3:21])[CH2:26][CH2:28][C:132]1=[CH:144][CH2:34][CH2:33][C@:87]([CH3:29])(O[C:167]1=O)[C:211](=O)[CH2:32][CH2:34]2', '23 24 C:20 14.12 -13.21 C:17 19.68 -15.69 C:16 21.62 -14.54 C:19 15.28 -7.17 O 12.90 -8.57 O 17.52 -12.49 C:13 16.43 -13.21 C:14 18.21 -13.71 C:5 18.71 -9.24 C:6 17.58 -8.56 C:11 15.28 -11.22 C:10 14.12 -10.58 C:3 19.95 -11.06 C:2 20.32 -12.31 C:7 16.43 -9.24 O 15.91 -10.32 C:12 15.28 -12.55 C:9 14.12 -9.24 C:18 17.52 -11.22 C:4 18.71 -10.58 C:1 19.63 -13.40 C:15 20.32 -14.54 C:8 15.28 -8.57 1 17 1 2 22 1 3 22 1 23 4 -1 5 18 2 6 19 2 7 8 1 7 17 2 8 21 2 9 10 1 9 20 2 10 15 1 11 12 1 11 17 1 12 18 1 13 14 1 13 20 1 14 21 1 15 23 1 16 19 1 16 23 1 18 23 1 19 20 1 21 22 1', '23 24 C 14.12 -13.21 C 19.68 -15.69 C 21.62 -14.54 C 15.28 -7.17 O 12.90 -8.57 O 17.52 -12.49 C 16.43 -13.21 C 18.21 -13.71 C 18.71 -9.24 C 17.58 -8.56 C 15.28 -11.22 C 14.12 -10.58 C 19.95 -11.06 C 20.32 -12.31 C 16.43 -9.24 O 15.91 -10.32 C 15.28 -12.55 C 14.12 -9.24 C 17.52 -11.22 C 18.71 -10.58 C 19.63 -13.40 C 20.32 -14.54 C 15.28 -8.57 1 17 1 2 22 1 3 22 1 23 4 -1 5 18 2 6 19 2 7 8 1 7 17 2 8 21 2 9 10 1 9 20 2 10 15 1 11 12 1 11 17 1 12 18 1 13 14 1 13 20 1 14 21 1 15 23 1 16 19 1 16 23 1 18 23 1 19 20 1 21 22 1', '23 24 C:27 14.12 -13.21 C:23 19.68 -15.69 C:21 21.62 -14.54 C:29 15.28 -7.17 O 12.90 -8.57 O 17.52 -12.49 C:123 16.43 -13.21 C:120 18.21 -13.71 C:144 18.71 -9.24 C:34 17.58 -8.56 C:34 15.28 -11.22 C:32 14.12 -10.58 C:28 19.95 -11.06 C:26 20.32 -12.31 C:33 16.43 -9.24 O 15.91 -10.32 C:138 15.28 -12.55 C:211 14.12 -9.24 C:167 17.52 -11.22 C:132 18.71 -10.58 C:146 19.63 -13.40 C:31 20.32 -14.54 C:87 15.28 -8.57 1 17 1 2 22 1 3 22 1 23 4 -1 5 18 2 6 19 2 7 8 1 7 17 2 8 21 2 9 10 1 9 20 2 10 15 1 11 12 1 11 17 1 12 18 1 13 14 1 13 20 1 14 21 1 15 23 1 16 19 1 16 23 1 18 23 1 19 20 1 21 22 1', 'C20H28O3', 316.212, 'C', 'obc04_1133_2', 4239, '', '', '1', 47, NULL, NULL),
(16996, '', '(4Z,8S,9R,12E,14E)-9-Hydroxy-1-isopropyl-8,12-dimethyloxabicyclo[9.3.2]-hexadeca-4,12,14-trien-18-one', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH3:20][C:12]2=[CH:13][CH:14]=[C:1]([CH:15]([CH3:17])[CH3:16])[CH2:2][CH2:3][C:4]1=[CH:5][CH2:6][CH2:7][C@:8]([CH3:19])(O[C:18]1=O)[C@H:9](O)[CH2:10][CH2:11]2', 'CC2=CC=C(C(C)C)CCC1=CCC[C@](C)(OC1=O)[C@H](O)CC2', '[CH3:19][C:132]2=[CH:121][CH:119]=[C:146]([CH:36]([CH3:23])[CH3:22])[CH2:27][CH2:27][C:133]1=[CH:140][CH2:35][CH2:37][C@:83]([CH3:22])(O[C:167]1=O)[C@H:66](O)[CH2:27][CH2:31]2', '23 24 C:20 17.36 -14.89 C:17 22.11 -13.06 C:16 22.11 -10.78 C:19 12.67 -11.89 O 17.57 -8.01 O 12.34 -13.61 C:13 18.07 -12.70 C:14 19.33 -12.98 C:5 15.81 -10.67 C:6 14.73 -9.89 C:3 18.07 -11.12 C:11 15.81 -13.17 C:2 19.33 -10.84 C:10 14.73 -13.95 C:7 13.67 -10.67 O 15.56 -8.99 C:12 17.07 -13.61 C:18 16.66 -8.99 C:4 17.07 -10.26 C:1 20.11 -11.89 C:15 21.43 -11.89 C:9 13.67 -13.17 C:8 14.07 -11.89 1 17 1 2 21 1 3 21 1 23 4 -1 5 18 2 22 6 -1 7 8 1 7 17 2 8 20 2 9 10 1 9 19 2 10 15 1 11 13 1 11 19 1 12 14 1 12 17 1 13 20 1 14 22 1 15 23 1 16 18 1 16 23 1 18 19 1 20 21 1 22 23 1', '23 24 C 17.36 -14.89 C 22.11 -13.06 C 22.11 -10.78 C 12.67 -11.89 O 17.57 -8.01 O 12.34 -13.61 C 18.07 -12.70 C 19.33 -12.98 C 15.81 -10.67 C 14.73 -9.89 C 18.07 -11.12 C 15.81 -13.17 C 19.33 -10.84 C 14.73 -13.95 C 13.67 -10.67 O 15.56 -8.99 C 17.07 -13.61 C 16.66 -8.99 C 17.07 -10.26 C 20.11 -11.89 C 21.43 -11.89 C 13.67 -13.17 C 14.07 -11.89 1 17 1 2 21 1 3 21 1 23 4 -1 5 18 2 22 6 -1 7 8 1 7 17 2 8 20 2 9 10 1 9 19 2 10 15 1 11 13 1 11 19 1 12 14 1 12 17 1 13 20 1 14 22 1 15 23 1 16 18 1 16 23 1 18 19 1 20 21 1 22 23 1', '23 24 C:19 17.36 -14.89 C:23 22.11 -13.06 C:22 22.11 -10.78 C:22 12.67 -11.89 O 17.57 -8.01 O 12.34 -13.61 C:121 18.07 -12.70 C:119 19.33 -12.98 C:140 15.81 -10.67 C:35 14.73 -9.89 C:27 18.07 -11.12 C:31 15.81 -13.17 C:27 19.33 -10.84 C:27 14.73 -13.95 C:37 13.67 -10.67 O 15.56 -8.99 C:132 17.07 -13.61 C:167 16.66 -8.99 C:133 17.07 -10.26 C:146 20.11 -11.89 C:36 21.43 -11.89 C:66 13.67 -13.17 C:83 14.07 -11.89 1 17 1 2 21 1 3 21 1 23 4 -1 5 18 2 22 6 -1 7 8 1 7 17 2 8 20 2 9 10 1 9 19 2 10 15 1 11 13 1 11 19 1 12 14 1 12 17 1 13 20 1 14 22 1 15 23 1 16 18 1 16 23 1 18 19 1 20 21 1 22 23 1', 'C20H30O3', 318.212, 'C', 'obc04_1133_3', 4239, '', '', '1', 47, NULL, NULL),
(16997, 'Sarcophytolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH3:20][C:12]2=[CH:13][CH:14]=[C:1]([CH:15]([CH3:16])[CH3:17])[CH2:2][CH2:3][C:4]1=[CH:5][CH2:6][CH2:7][C@:8]([CH3:19])(O[C:18]1=O)[C:9](=O)[CH2:10][CH2:11]2', 'CC2=CC=C(C(C)C)CCC1=CCC[C@](C)(OC1=O)C(=O)CC2', '[CH3:19][C:131]2=[CH:120][CH:119]=[C:145]([CH:35]([CH3:22])[CH3:23])[CH2:27][CH2:27][C:134]1=[CH:143][CH2:34][CH2:37][C@:87]([CH3:30])(O[C:167]1=O)[C:210](=O)[CH2:32][CH2:30]2', '23 24 C:20 17.36 -14.89 C:16 22.11 -10.78 C:17 22.11 -13.06 C:19 12.67 -11.89 O 12.34 -13.61 O 17.57 -8.01 C:13 18.07 -12.70 C:14 19.33 -12.98 C:5 15.81 -10.67 C:6 14.73 -9.89 C:11 15.81 -13.17 C:10 14.73 -13.95 C:3 18.07 -11.12 C:2 19.33 -10.84 C:7 13.67 -10.67 O 15.56 -8.99 C:12 17.07 -13.61 C:9 13.67 -13.17 C:18 16.66 -8.99 C:4 17.07 -10.26 C:1 20.11 -11.89 C:15 21.43 -11.89 C:8 14.07 -11.89 1 17 1 2 22 1 3 22 1 23 4 -1 5 18 2 6 19 2 7 8 1 7 17 2 8 21 2 9 10 1 9 20 2 10 15 1 11 12 1 11 17 1 12 18 1 13 14 1 13 20 1 14 21 1 15 23 1 16 19 1 16 23 1 18 23 1 19 20 1 21 22 1', '23 24 C 17.36 -14.89 C 22.11 -10.78 C 22.11 -13.06 C 12.67 -11.89 O 12.34 -13.61 O 17.57 -8.01 C 18.07 -12.70 C 19.33 -12.98 C 15.81 -10.67 C 14.73 -9.89 C 15.81 -13.17 C 14.73 -13.95 C 18.07 -11.12 C 19.33 -10.84 C 13.67 -10.67 O 15.56 -8.99 C 17.07 -13.61 C 13.67 -13.17 C 16.66 -8.99 C 17.07 -10.26 C 20.11 -11.89 C 21.43 -11.89 C 14.07 -11.89 1 17 1 2 22 1 3 22 1 23 4 -1 5 18 2 6 19 2 7 8 1 7 17 2 8 21 2 9 10 1 9 20 2 10 15 1 11 12 1 11 17 1 12 18 1 13 14 1 13 20 1 14 21 1 15 23 1 16 19 1 16 23 1 18 23 1 19 20 1 21 22 1', '23 24 C:19 17.36 -14.89 C:22 22.11 -10.78 C:23 22.11 -13.06 C:30 12.67 -11.89 O 12.34 -13.61 O 17.57 -8.01 C:120 18.07 -12.70 C:119 19.33 -12.98 C:143 15.81 -10.67 C:34 14.73 -9.89 C:30 15.81 -13.17 C:32 14.73 -13.95 C:27 18.07 -11.12 C:27 19.33 -10.84 C:37 13.67 -10.67 O 15.56 -8.99 C:131 17.07 -13.61 C:210 13.67 -13.17 C:167 16.66 -8.99 C:134 17.07 -10.26 C:145 20.11 -11.89 C:35 21.43 -11.89 C:87 14.07 -11.89 1 17 1 2 22 1 3 22 1 23 4 -1 5 18 2 6 19 2 7 8 1 7 17 2 8 21 2 9 10 1 9 20 2 10 15 1 11 12 1 11 17 1 12 18 1 13 14 1 13 20 1 14 21 1 15 23 1 16 19 1 16 23 1 18 23 1 19 20 1 21 22 1', 'C20H28O3', 316.212, 'C+C', 'obc04_1133_4', 4239, '', '', '1', 47, NULL, NULL),
(16998, '', '4Z,8S,9R,12E,14E)-1-Isopropyl-8,12-dimethyl-18-oxo-oxa-bicyclo[9.3.2]-hexadeca-4,12,14-trien-2-yl acetate', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[CH3:9002][C:9001](=O)O[C@@H:9]1[CH2:10][CH2:11][C:12]([CH3:20])=[CH:13][CH:14]=[C:1]([CH:15]([CH3:17])[CH3:16])[CH2:2][CH2:3][C:4]2=[CH:5][CH2:6][CH2:7][C@:8]1([CH3:19])O[C:18]2=O', 'CC(=O)O[C@@H]1CCC(C)=CC=C(C(C)C)CCC2=CCC[C@]1(C)OC2=O', '[CH3:24][C:170](=O)O[C@@H:69]1[CH2:25][CH2:32][C:133]([CH3:19])=[CH:121][CH:119]=[C:145]([CH:36]([CH3:23])[CH3:22])[CH2:27][CH2:27][C:133]2=[CH:141][CH2:35][CH2:38][C@:82]1([CH3:21])O[C:167]2=O', '26 27 C:9002 11.57 -14.86 C:20 18.20 -14.33 C:17 22.95 -12.50 C:16 22.95 -10.22 C:19 13.51 -11.33 O 13.93 -15.36 O 18.41 -7.45 C:13 18.91 -12.14 C:14 20.17 -12.42 C:5 16.65 -10.11 C:6 15.57 -9.33 C:11 16.65 -12.61 C:3 18.91 -10.56 C:2 20.17 -10.28 C:10 15.57 -13.39 C:7 14.51 -10.11 O 13.18 -13.05 O 16.40 -8.43 C:9001 12.89 -14.42 C:12 17.91 -13.05 C:18 17.50 -8.43 C:4 17.91 -9.70 C:1 20.95 -11.33 C:15 22.27 -11.33 C:9 14.51 -12.61 C:8 14.91 -11.33 1 19 1 2 20 1 3 24 1 4 24 1 26 5 -1 6 19 2 7 21 2 8 9 1 8 20 2 9 23 2 10 11 1 10 22 2 11 16 1 12 15 1 12 20 1 13 14 1 13 22 1 14 23 1 15 25 1 16 26 1 17 19 1 25 17 -1 18 21 1 18 26 1 21 22 1 23 24 1 25 26 1', '26 27 C 11.57 -14.86 C 18.20 -14.33 C 22.95 -12.50 C 22.95 -10.22 C 13.51 -11.33 O 13.93 -15.36 O 18.41 -7.45 C 18.91 -12.14 C 20.17 -12.42 C 16.65 -10.11 C 15.57 -9.33 C 16.65 -12.61 C 18.91 -10.56 C 20.17 -10.28 C 15.57 -13.39 C 14.51 -10.11 O 13.18 -13.05 O 16.40 -8.43 C 12.89 -14.42 C 17.91 -13.05 C 17.50 -8.43 C 17.91 -9.70 C 20.95 -11.33 C 22.27 -11.33 C 14.51 -12.61 C 14.91 -11.33 1 19 1 2 20 1 3 24 1 4 24 1 26 5 -1 6 19 2 7 21 2 8 9 1 8 20 2 9 23 2 10 11 1 10 22 2 11 16 1 12 15 1 12 20 1 13 14 1 13 22 1 14 23 1 15 25 1 16 26 1 17 19 1 25 17 -1 18 21 1 18 26 1 21 22 1 23 24 1 25 26 1', '26 27 C:24 11.57 -14.86 C:19 18.20 -14.33 C:23 22.95 -12.50 C:22 22.95 -10.22 C:21 13.51 -11.33 O 13.93 -15.36 O 18.41 -7.45 C:121 18.91 -12.14 C:119 20.17 -12.42 C:141 16.65 -10.11 C:35 15.57 -9.33 C:32 16.65 -12.61 C:27 18.91 -10.56 C:27 20.17 -10.28 C:25 15.57 -13.39 C:38 14.51 -10.11 O 13.18 -13.05 O 16.40 -8.43 C:170 12.89 -14.42 C:133 17.91 -13.05 C:167 17.50 -8.43 C:133 17.91 -9.70 C:145 20.95 -11.33 C:36 22.27 -11.33 C:69 14.51 -12.61 C:82 14.91 -11.33 1 19 1 2 20 1 3 24 1 4 24 1 26 5 -1 6 19 2 7 21 2 8 9 1 8 20 2 9 23 2 10 11 1 10 22 2 11 16 1 12 15 1 12 20 1 13 14 1 13 22 1 14 23 1 15 25 1 16 26 1 17 19 1 25 17 -1 18 21 1 18 26 1 21 22 1 23 24 1 25 26 1', 'C22H32O4', 360.233, 'C', 'obc04_1133_5', 4239, '', '', '1', 47, NULL, NULL),
(16999, 'Sarcophytolide', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@:14]23[CH:13]=[C:12]([CH3:20])[CH2:11][CH2:10][CH2:9][C:8]([CH3:19])=[CH:7][CH2:6][CH2:5][C@@:4]1([CH3:18])O[C@H:3]1[CH2:2][C:1]2=[C:15]([CH3:17])[C:16](=O)O3', '[H][C@]23C=C(C)CCCC(C)=CCC[C@@]1(C)O[C@H]1CC2=C(C)C(=O)O3', '[H][C@:78]23[CH:121]=[C:144]([CH3:99])[CH2:37][CH2:25][CH2:37][C:135]([CH3:16])=[CH:125][CH2:23][CH2:39][C@@:59]1([CH3:17])O[C@H:61]1[CH2:27][C:162]2=[C:123]([CH3:15])[C:174](=O)O3', '24 26 H 16.97 -12.47 C:19 13.28 -10.57 C:20 15.38 -13.75 C:17 20.85 -10.17 C:18 15.38 -7.38 O 20.85 -13.27 C:7 11.41 -9.21 C:13 16.14 -11.41 C:6 12.56 -8.38 C:10 12.56 -12.75 C:9 11.41 -11.91 C:11 13.72 -11.91 C:5 13.72 -9.21 C:2 17.51 -9.40 O 18.35 -12.87 O 16.39 -8.38 C:8 11.85 -10.57 C:12 15.07 -12.36 C:15 19.70 -11.01 C:16 19.70 -12.47 C:1 18.35 -10.57 C:3 16.14 -9.71 C:14 17.51 -11.71 C:4 15.07 -8.78 23 1 -2 2 17 1 3 18 1 4 19 1 24 5 -2 6 20 2 7 9 1 7 17 2 8 18 2 8 23 1 9 13 1 10 11 1 10 12 1 11 17 1 12 18 1 13 24 1 14 21 1 14 22 1 15 20 1 15 23 1 22 16 -1 16 24 1 19 20 1 19 21 2 21 23 1 22 24 1', '24 26 H 16.97 -12.47 C 13.28 -10.57 C 15.38 -13.75 C 20.85 -10.17 C 15.38 -7.38 O 20.85 -13.27 C 11.41 -9.21 C 16.14 -11.41 C 12.56 -8.38 C 12.56 -12.75 C 11.41 -11.91 C 13.72 -11.91 C 13.72 -9.21 C 17.51 -9.40 O 18.35 -12.87 O 16.39 -8.38 C 11.85 -10.57 C 15.07 -12.36 C 19.70 -11.01 C 19.70 -12.47 C 18.35 -10.57 C 16.14 -9.71 C 17.51 -11.71 C 15.07 -8.78 23 1 -2 2 17 1 3 18 1 4 19 1 24 5 -2 6 20 2 7 9 1 7 17 2 8 18 2 8 23 1 9 13 1 10 11 1 10 12 1 11 17 1 12 18 1 13 24 1 14 21 1 14 22 1 15 20 1 15 23 1 22 16 -1 16 24 1 19 20 1 19 21 2 21 23 1 22 24 1', '24 26 H 16.97 -12.47 C:16 13.28 -10.57 C:9 15.38 -13.75 C:15 20.85 -10.17 C:17 15.38 -7.38 O 20.85 -13.27 C:125 11.41 -9.21 C:121 16.14 -11.41 C:23 12.56 -8.38 C:25 12.56 -12.75 C:37 11.41 -11.91 C:37 13.72 -11.91 C:39 13.72 -9.21 C:27 17.51 -9.40 O 18.35 -12.87 O 16.39 -8.38 C:135 11.85 -10.57 C:144 15.07 -12.36 C:123 19.70 -11.01 C:174 19.70 -12.47 C:162 18.35 -10.57 C:61 16.14 -9.71 C:78 17.51 -11.71 C:59 15.07 -8.78 23 1 -2 2 17 1 3 18 1 4 19 1 24 5 -2 6 20 2 7 9 1 7 17 2 8 18 2 8 23 1 9 13 1 10 11 1 10 12 1 11 17 1 12 18 1 13 24 1 14 21 1 14 22 1 15 20 1 15 23 1 22 16 -1 16 24 1 19 20 1 19 21 2 21 23 1 22 24 1', 'C20H28O3', 316.22, 'C', 'tox98_133_1', 4240, '', '', '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
(17000, '', '(+)-(5S,6S,10S)-β-Gorgonene', 'Terpenoids', 'Sesquiterpenoids', 'Gorgonanes', '[H][C@:5]12[C:4](=[CH2:15])[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:14])[CH2:9][CH2:8][CH2:7][C@@H:6]2[C:11](=[CH2:12])[CH3:13]', '[H][C@]12C(=C)CCC[C@]1(C)CCC[C@@H]2C(=C)C', '[H][C@:53]12[C:148](=[CH2:108])[CH2:39][CH2:25][CH2:43][C@:37]1([CH3:18])[CH2:42][CH2:22][CH2:35][C@@H:43]2[C:150](=[CH2:111])[CH3:19]', '16 17 H 17.24 -12.52 C:12 19.70 -14.24 C:15 16.01 -13.53 C:13 17.24 -14.24 C:14 17.24 -8.57 C:2 14.79 -9.99 C:8 19.70 -9.99 C:3 14.79 -11.41 C:7 19.70 -11.41 C:1 16.01 -9.28 C:9 18.46 -9.28 C:11 18.46 -13.53 C:4 16.01 -12.12 C:6 18.46 -12.12 C:10 17.24 -9.99 C:5 17.24 -11.41 16 1 -2 2 12 2 3 13 2 4 12 1 15 5 -1 6 8 1 6 10 1 7 9 1 7 11 1 8 13 1 9 14 1 10 15 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', '16 17 H 17.24 -12.52 C 19.70 -14.24 C 16.01 -13.53 C 17.24 -14.24 C 17.24 -8.57 C 14.79 -9.99 C 19.70 -9.99 C 14.79 -11.41 C 19.70 -11.41 C 16.01 -9.28 C 18.46 -9.28 C 18.46 -13.53 C 16.01 -12.12 C 18.46 -12.12 C 17.24 -9.99 C 17.24 -11.41 16 1 -2 2 12 2 3 13 2 4 12 1 15 5 -1 6 8 1 6 10 1 7 9 1 7 11 1 8 13 1 9 14 1 10 15 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', '16 17 H 17.24 -12.52 C:111 19.70 -14.24 C:108 16.01 -13.53 C:19 17.24 -14.24 C:18 17.24 -8.57 C:25 14.79 -9.99 C:22 19.70 -9.99 C:39 14.79 -11.41 C:35 19.70 -11.41 C:43 16.01 -9.28 C:42 18.46 -9.28 C:150 18.46 -13.53 C:148 16.01 -12.12 C:43 18.46 -12.12 C:37 17.24 -9.99 C:53 17.24 -11.41 16 1 -2 2 12 2 3 13 2 4 12 1 15 5 -1 6 8 1 6 10 1 7 9 1 7 11 1 8 13 1 9 14 1 10 15 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', 'C15H24', 204.168, 'B', 'ph65_2261_2', 4241, '', '', '1', 1, NULL, NULL),
(17001, '', '(+)-(1R*,5R*,6S*)-Zierene', 'Terpenoids', 'Sesquiterpenoids', 'Zieranes', '[H][C@@:1]12[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@@H:6]([C:11](=[CH2:12])[CH3:13])[CH2:7][CH2:8][CH2:9][C:10]2=[CH2:14]', '[H][C@@]12CCC(=C)[C@]1([H])[C@@H](C(=C)C)CCCC2=C', '[H][C@@:50]12[CH2:29][CH2:32][C:155](=[CH2:108])[C@:53]1([H])[C@@H:49]([C:150](=[CH2:110])[CH3:20])[CH2:35][CH2:31][CH2:38][C:153]2=[CH2:111]', '17 18 H 17.34 -8.87 H 16.56 -12.37 C:12 15.70 -13.89 C:14 18.42 -7.90 C:15 14.41 -12.55 C:13 17.90 -14.94 C:8 20.05 -11.40 C:9 19.73 -9.98 C:3 14.80 -10.05 C:7 19.14 -12.51 C:2 15.93 -9.15 C:11 17.10 -13.78 C:10 18.42 -9.34 C:4 15.27 -11.40 C:6 17.71 -12.51 C:1 17.14 -9.98 C:5 16.81 -11.40 16 1 -2 17 2 -2 3 12 2 4 13 2 5 14 2 6 12 1 7 8 1 7 10 1 8 13 1 9 11 1 9 14 1 10 15 1 11 16 1 15 12 -2 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 H 17.34 -8.87 H 16.56 -12.37 C 15.70 -13.89 C 18.42 -7.90 C 14.41 -12.55 C 17.90 -14.94 C 20.05 -11.40 C 19.73 -9.98 C 14.80 -10.05 C 19.14 -12.51 C 15.93 -9.15 C 17.10 -13.78 C 18.42 -9.34 C 15.27 -11.40 C 17.71 -12.51 C 17.14 -9.98 C 16.81 -11.40 16 1 -2 17 2 -2 3 12 2 4 13 2 5 14 2 6 12 1 7 8 1 7 10 1 8 13 1 9 11 1 9 14 1 10 15 1 11 16 1 15 12 -2 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 H 17.34 -8.87 H 16.56 -12.37 C:110 15.70 -13.89 C:111 18.42 -7.90 C:108 14.41 -12.55 C:20 17.90 -14.94 C:31 20.05 -11.40 C:38 19.73 -9.98 C:32 14.80 -10.05 C:35 19.14 -12.51 C:29 15.93 -9.15 C:150 17.10 -13.78 C:153 18.42 -9.34 C:155 15.27 -11.40 C:49 17.71 -12.51 C:50 17.14 -9.98 C:53 16.81 -11.40 16 1 -2 17 2 -2 3 12 2 4 13 2 5 14 2 6 12 1 7 8 1 7 10 1 8 13 1 9 11 1 9 14 1 10 15 1 11 16 1 15 12 -2 13 16 1 14 17 1 15 17 1 16 17 1', 'C15H22', 202.176, 'B', 'ph65_2261_3', 4241, '', '', '1', 1, NULL, NULL),
(17002, '(+)-(1R*,3S*,5R*,6S*)-Saccogynol', '', 'Terpenoids', 'Sesquiterpenoids', 'Zieranes', '[H][C@@:1]12[CH2:2][C@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@H:6]([C:11](=[CH2:12])[CH3:13])[CH2:7][CH2:8][CH2:9][C:10]2=[CH2:14]', '[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@@H](C(=C)C)CCCC2=C', '[H][C@@:47]12[CH2:40][C@H:74](O)[C:157](=[CH2:109])[C@:50]1([H])[C@@H:49]([C:151](=[CH2:111])[CH3:21])[CH2:35][CH2:30][CH2:37][C:152]2=[CH2:112]', '18 19 H 17.84 -8.87 H 17.06 -12.37 C:12 16.20 -13.89 C:14 18.92 -7.90 C:15 14.91 -12.55 C:13 18.40 -14.94 O 13.95 -9.67 C:8 20.55 -11.40 C:9 20.23 -9.98 C:7 19.64 -12.51 C:2 16.43 -9.15 C:11 17.60 -13.78 C:10 18.92 -9.34 C:4 15.77 -11.40 C:3 15.30 -10.05 C:6 18.21 -12.51 C:1 17.64 -9.98 C:5 17.31 -11.40 17 1 -2 18 2 -2 3 12 2 4 13 2 5 14 2 6 12 1 15 7 -1 8 9 1 8 10 1 9 13 1 10 16 1 11 15 1 11 17 1 16 12 -2 13 17 1 14 15 1 14 18 1 16 18 1 17 18 1', '18 19 H 17.84 -8.87 H 17.06 -12.37 C 16.20 -13.89 C 18.92 -7.90 C 14.91 -12.55 C 18.40 -14.94 O 13.95 -9.67 C 20.55 -11.40 C 20.23 -9.98 C 19.64 -12.51 C 16.43 -9.15 C 17.60 -13.78 C 18.92 -9.34 C 15.77 -11.40 C 15.30 -10.05 C 18.21 -12.51 C 17.64 -9.98 C 17.31 -11.40 17 1 -2 18 2 -2 3 12 2 4 13 2 5 14 2 6 12 1 15 7 -1 8 9 1 8 10 1 9 13 1 10 16 1 11 15 1 11 17 1 16 12 -2 13 17 1 14 15 1 14 18 1 16 18 1 17 18 1', '18 19 H 17.84 -8.87 H 17.06 -12.37 C:111 16.20 -13.89 C:112 18.92 -7.90 C:109 14.91 -12.55 C:21 18.40 -14.94 O 13.95 -9.67 C:30 20.55 -11.40 C:37 20.23 -9.98 C:35 19.64 -12.51 C:40 16.43 -9.15 C:151 17.60 -13.78 C:152 18.92 -9.34 C:157 15.77 -11.40 C:74 15.30 -10.05 C:49 18.21 -12.51 C:47 17.64 -9.98 C:50 17.31 -11.40 17 1 -2 18 2 -2 3 12 2 4 13 2 5 14 2 6 12 1 15 7 -1 8 9 1 8 10 1 9 13 1 10 16 1 11 15 1 11 17 1 16 12 -2 13 17 1 14 15 1 14 18 1 16 18 1 17 18 1', 'C15H22O', 218.176, 'B', 'ph65_2261_4', 4241, '', '', '1', 1, NULL, NULL),
(17003, '( )-(5S,6S,10S)-iso-β-elemene', '(-)-(1S,2S,3S)-1-Ethenyl-1-methyl-2,3-di(1-methylethenyl)-cyclohexane', 'Terpenoids', 'Sesquiterpenoids', 'Isoelemanes', '[H][C@@:5]1([C:4](=[CH2:3])[CH3:15])[C@@H:6]([C:11](=[CH2:12])[CH3:13])[CH2:7][CH2:8][CH2:9][C@@:10]1([CH3:14])[CH:1]=[CH2:2]', '[H][C@@]1(C(=C)C)[C@@H](C(=C)C)CCC[C@@]1(C)C=C', '[H][C@@:56]1([C:145](=[CH2:115])[CH3:24])[C@@H:45]([C:150](=[CH2:112])[CH3:20])[CH2:34][CH2:22][CH2:40][C@@:41]1([CH3:18])[CH:151]=[CH2:110]', '16 16 H 17.24 -12.45 C:2 14.76 -9.99 C:12 17.26 -14.26 C:3 14.76 -11.43 C:13 19.69 -14.26 C:15 16.00 -13.59 C:14 17.26 -8.56 C:1 16.00 -9.27 C:8 19.69 -9.99 C:7 19.69 -11.43 C:9 18.47 -9.27 C:11 18.47 -13.56 C:4 16.00 -12.14 C:6 18.47 -12.14 C:10 17.26 -9.99 C:5 17.24 -11.43 16 1 -2 2 8 2 3 12 2 4 13 2 5 12 1 6 13 1 15 7 -1 15 8 -2 9 10 1 9 11 1 10 14 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', '16 16 H 17.24 -12.45 C 14.76 -9.99 C 17.26 -14.26 C 14.76 -11.43 C 19.69 -14.26 C 16.00 -13.59 C 17.26 -8.56 C 16.00 -9.27 C 19.69 -9.99 C 19.69 -11.43 C 18.47 -9.27 C 18.47 -13.56 C 16.00 -12.14 C 18.47 -12.14 C 17.26 -9.99 C 17.24 -11.43 16 1 -2 2 8 2 3 12 2 4 13 2 5 12 1 6 13 1 15 7 -1 15 8 -2 9 10 1 9 11 1 10 14 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', '16 16 H 17.24 -12.45 C:110 14.76 -9.99 C:112 17.26 -14.26 C:115 14.76 -11.43 C:20 19.69 -14.26 C:24 16.00 -13.59 C:18 17.26 -8.56 C:151 16.00 -9.27 C:22 19.69 -9.99 C:34 19.69 -11.43 C:40 18.47 -9.27 C:150 18.47 -13.56 C:145 16.00 -12.14 C:45 18.47 -12.14 C:41 17.26 -9.99 C:56 17.24 -11.43 16 1 -2 2 8 2 3 12 2 4 13 2 5 12 1 6 13 1 15 7 -1 15 8 -2 9 10 1 9 11 1 10 14 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', 'C15H24', 204.168, 'B', 'ph65_2261_6', 4241, '', '', '1', 1, NULL, NULL),
(17004, 'Iso-α-humulene', '1,3,3,8-Tetramethylcycloundeca-1,4,8-triene', 'Terpenoids', 'Sesquiterpenoids', 'Isohumulanes', '[CH3:14][C:5]1=[CH:6][CH2:7][CH2:8][C:9]([CH3:15])=[CH:10][C@:11]([CH3:12])([CH3:13])[CH:1]=[CH:2][CH2:3][CH2:4]1', 'CC1=CCCC(C)=C[C@](C)(C)C=CCC1', '[CH3:15][C:128]1=[CH:132][CH2:42][CH2:30][C:125]([CH3:17])=[CH:142][C@:39]([CH3:28])([CH3:28])[CH:140]=[CH:130][CH2:42][CH2:28]1', '15 15 C:14 19.09 -7.96 C:15 14.26 -12.14 C:12 16.90 -14.85 C:13 15.83 -13.78 C:2 19.09 -12.14 C:1 18.65 -13.48 C:6 17.89 -10.06 C:10 16.68 -12.14 C:3 20.29 -11.45 C:7 16.68 -9.36 C:4 20.29 -10.06 C:8 15.47 -10.06 C:5 19.09 -9.36 C:9 15.47 -11.45 C:11 17.12 -13.48 1 13 1 2 14 1 15 3 -2 15 4 -1 5 6 2 5 9 1 6 15 1 7 10 1 7 13 2 8 14 2 8 15 1 9 11 1 10 12 1 11 13 1 12 14 1', '15 15 C 19.09 -7.96 C 14.26 -12.14 C 16.90 -14.85 C 15.83 -13.78 C 19.09 -12.14 C 18.65 -13.48 C 17.89 -10.06 C 16.68 -12.14 C 20.29 -11.45 C 16.68 -9.36 C 20.29 -10.06 C 15.47 -10.06 C 19.09 -9.36 C 15.47 -11.45 C 17.12 -13.48 1 13 1 2 14 1 15 3 -2 15 4 -1 5 6 2 5 9 1 6 15 1 7 10 1 7 13 2 8 14 2 8 15 1 9 11 1 10 12 1 11 13 1 12 14 1', '15 15 C:15 19.09 -7.96 C:17 14.26 -12.14 C:28 16.90 -14.85 C:28 15.83 -13.78 C:130 19.09 -12.14 C:140 18.65 -13.48 C:132 17.89 -10.06 C:142 16.68 -12.14 C:42 20.29 -11.45 C:42 16.68 -9.36 C:28 20.29 -10.06 C:30 15.47 -10.06 C:128 19.09 -9.36 C:125 15.47 -11.45 C:39 17.12 -13.48 1 13 1 2 14 1 15 3 -2 15 4 -1 5 6 2 5 9 1 6 15 1 7 10 1 7 13 2 8 14 2 8 15 1 9 11 1 10 12 1 11 13 1 12 14 1', 'C15H24', 204.161, 'B', 'ph65_2261_7', 4241, '', '', '1', 1, NULL, NULL),
(17005, '(+)-(5R,6S,10S)-α-gorgonene', '(+)-(1S,4aS,8aR)-4a,8-Dimethyl-1-(1-methylvinyl)-1,2,3,4,4a,5,6,8a-octahydro-naphthalene', 'Terpenoids', 'Sesquiterpenoids', 'Gorgonanes', '[H][C@:5]12[C:4]([CH3:15])=[CH:3][CH2:2][CH2:1][C@:10]1([CH3:14])[CH2:9][CH2:8][CH2:7][C@@H:6]2[C:11](=[CH2:12])[CH3:13]', '[H][C@]12C(C)=CCC[C@]1(C)CCC[C@@H]2C(=C)C', '[H][C@:44]12[C:137]([CH3:25])=[CH:124][CH2:24][CH2:39][C@:34]1([CH3:17])[CH2:41][CH2:22][CH2:37][C@@H:48]2[C:153](=[CH2:111])[CH3:20]', '16 17 H 17.24 -12.52 C:12 19.70 -14.24 C:13 17.24 -14.24 C:15 16.01 -13.53 C:14 17.24 -8.57 C:3 14.79 -11.41 C:2 14.79 -9.99 C:8 19.70 -9.99 C:7 19.70 -11.41 C:1 16.01 -9.28 C:9 18.46 -9.28 C:11 18.46 -13.53 C:4 16.01 -12.12 C:6 18.46 -12.12 C:5 17.24 -11.41 C:10 17.24 -9.99 15 1 -2 2 12 2 3 12 1 4 13 1 16 5 -1 6 7 1 6 13 2 7 10 1 8 9 1 8 11 1 9 14 1 10 16 1 11 16 1 14 12 -2 13 15 1 14 15 1 15 16 1', '16 17 H 17.24 -12.52 C 19.70 -14.24 C 17.24 -14.24 C 16.01 -13.53 C 17.24 -8.57 C 14.79 -11.41 C 14.79 -9.99 C 19.70 -9.99 C 19.70 -11.41 C 16.01 -9.28 C 18.46 -9.28 C 18.46 -13.53 C 16.01 -12.12 C 18.46 -12.12 C 17.24 -11.41 C 17.24 -9.99 15 1 -2 2 12 2 3 12 1 4 13 1 16 5 -1 6 7 1 6 13 2 7 10 1 8 9 1 8 11 1 9 14 1 10 16 1 11 16 1 14 12 -2 13 15 1 14 15 1 15 16 1', '16 17 H 17.24 -12.52 C:111 19.70 -14.24 C:20 17.24 -14.24 C:25 16.01 -13.53 C:17 17.24 -8.57 C:124 14.79 -11.41 C:24 14.79 -9.99 C:22 19.70 -9.99 C:37 19.70 -11.41 C:39 16.01 -9.28 C:41 18.46 -9.28 C:153 18.46 -13.53 C:137 16.01 -12.12 C:48 18.46 -12.12 C:44 17.24 -11.41 C:34 17.24 -9.99 15 1 -2 2 12 2 3 12 1 4 13 1 16 5 -1 6 7 1 6 13 2 7 10 1 8 9 1 8 11 1 9 14 1 10 16 1 11 16 1 14 12 -2 13 15 1 14 15 1 15 16 1', 'C15H24', 204.168, 'B', 'ph65_2261_8', 4241, '', '', '1', 1, NULL, NULL),
(17006, '(5S,6S,10S)-Gorgona-1,4(15),11-triene', '(4S,4aS,8aS)-8a-Methyl-5-methylene-4-(1-methylvinyl)-1,2,3,4,4a,5,6,8a-octahydro-naphthalene', 'Terpenoids', 'Sesquiterpenoids', 'Gorgonanes', '[H][C@:5]12[C:4](=[CH2:15])[CH2:3][CH:2]=[CH:1][C@:10]1([CH3:14])[CH2:9][CH2:8][CH2:7][C@@H:6]2[C:11](=[CH2:12])[CH3:13]', '[H][C@]12C(=C)CC=C[C@]1(C)CCC[C@@H]2C(=C)C', '[H][C@:51]12[C:145](=[CH2:109])[CH2:37][CH:124]=[CH:140][C@:38]1([CH3:20])[CH2:39][CH2:22][CH2:35][C@@H:42]2[C:150](=[CH2:111])[CH3:19]', '16 17 H 17.24 -12.52 C:12 19.70 -14.24 C:15 16.01 -13.53 C:13 17.24 -14.24 C:14 17.24 -8.57 C:2 14.79 -9.99 C:1 16.01 -9.28 C:3 14.79 -11.41 C:8 19.70 -9.99 C:7 19.70 -11.41 C:9 18.46 -9.28 C:11 18.46 -13.53 C:4 16.01 -12.12 C:6 18.46 -12.12 C:10 17.24 -9.99 C:5 17.24 -11.41 16 1 -2 2 12 2 3 13 2 4 12 1 15 5 -1 6 7 2 6 8 1 7 15 1 8 13 1 9 10 1 9 11 1 10 14 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', '16 17 H 17.24 -12.52 C 19.70 -14.24 C 16.01 -13.53 C 17.24 -14.24 C 17.24 -8.57 C 14.79 -9.99 C 16.01 -9.28 C 14.79 -11.41 C 19.70 -9.99 C 19.70 -11.41 C 18.46 -9.28 C 18.46 -13.53 C 16.01 -12.12 C 18.46 -12.12 C 17.24 -9.99 C 17.24 -11.41 16 1 -2 2 12 2 3 13 2 4 12 1 15 5 -1 6 7 2 6 8 1 7 15 1 8 13 1 9 10 1 9 11 1 10 14 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', '16 17 H 17.24 -12.52 C:111 19.70 -14.24 C:109 16.01 -13.53 C:19 17.24 -14.24 C:20 17.24 -8.57 C:124 14.79 -9.99 C:140 16.01 -9.28 C:37 14.79 -11.41 C:22 19.70 -9.99 C:35 19.70 -11.41 C:39 18.46 -9.28 C:150 18.46 -13.53 C:145 16.01 -12.12 C:42 18.46 -12.12 C:38 17.24 -9.99 C:51 17.24 -11.41 16 1 -2 2 12 2 3 13 2 4 12 1 15 5 -1 6 7 2 6 8 1 7 15 1 8 13 1 9 10 1 9 11 1 10 14 1 11 15 1 14 12 -2 13 16 1 14 16 1 15 16 1', 'C15H22', 202.168, 'B', 'ph65_2261_9', 4241, '', '', '1', 1, NULL, NULL),
(17007, 'Gorgon-11-en-4-ol', '(-)-(1R,4aS,8S,9R)-1,4a-Dimethyl-8-(1-methylethenyl)-decahydro-naphthalen-1-ol', 'Terpenoids', 'Sesquiterpenoids', 'Gorgonanes', '[H][C@@:5]12[C@@H:6]([C:11](=[CH2:12])[CH3:13])[CH2:7][CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:15])O', '[H][C@@]12[C@@H](C(=C)C)CCC[C@@]1(C)CCC[C@@]2(C)O', '[H][C@@:57]12[C@@H:45]([C:154](=[CH2:113])[CH3:19])[CH2:22][CH2:34][CH2:46][C@@:36]1([CH3:20])[CH2:43][CH2:20][CH2:43][C@@:74]2([CH3:24])O', '17 18 H 17.25 -12.53 C:12 19.72 -14.25 C:13 17.25 -14.25 C:15 16.71 -13.34 C:14 17.25 -8.58 O 15.31 -13.34 C:8 19.72 -10.00 C:2 14.80 -10.00 C:7 19.72 -11.42 C:3 14.80 -11.42 C:9 18.47 -9.29 C:1 16.02 -9.29 C:11 18.47 -13.54 C:6 18.47 -12.13 C:4 16.02 -12.13 C:10 17.25 -10.00 C:5 17.25 -11.42 17 1 -2 2 13 2 3 13 1 15 4 -1 16 5 -1 15 6 -2 7 9 1 7 11 1 8 10 1 8 12 1 9 14 1 10 15 1 11 16 1 12 16 1 14 13 -2 14 17 1 15 17 1 16 17 1', '17 18 H 17.25 -12.53 C 19.72 -14.25 C 17.25 -14.25 C 16.71 -13.34 C 17.25 -8.58 O 15.31 -13.34 C 19.72 -10.00 C 14.80 -10.00 C 19.72 -11.42 C 14.80 -11.42 C 18.47 -9.29 C 16.02 -9.29 C 18.47 -13.54 C 18.47 -12.13 C 16.02 -12.13 C 17.25 -10.00 C 17.25 -11.42 17 1 -2 2 13 2 3 13 1 15 4 -1 16 5 -1 15 6 -2 7 9 1 7 11 1 8 10 1 8 12 1 9 14 1 10 15 1 11 16 1 12 16 1 14 13 -2 14 17 1 15 17 1 16 17 1', '17 18 H 17.25 -12.53 C:113 19.72 -14.25 C:19 17.25 -14.25 C:24 16.71 -13.34 C:20 17.25 -8.58 O 15.31 -13.34 C:34 19.72 -10.00 C:20 14.80 -10.00 C:22 19.72 -11.42 C:43 14.80 -11.42 C:46 18.47 -9.29 C:43 16.02 -9.29 C:154 18.47 -13.54 C:45 18.47 -12.13 C:74 16.02 -12.13 C:36 17.25 -10.00 C:57 17.25 -11.42 17 1 -2 2 13 2 3 13 1 15 4 -1 16 5 -1 15 6 -2 7 9 1 7 11 1 8 10 1 8 12 1 9 14 1 10 15 1 11 16 1 12 16 1 14 13 -2 14 17 1 15 17 1 16 17 1', 'C15H26O', 222.168, 'B', 'ph65_2261_10', 4241, '', '', '1', 1, NULL, NULL),
(17008, 'Aromadendra-4(15),10(14)-dien-1-ol', '(+)-(1S,4aR,7aS,8S)-1,1-Dimethyl-4,7-dimethylenedecahydro-cyclopropa[e]azulene', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@@:1]12[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@:6]3([H])[C@:7]([H])([CH2:8][CH2:9][C:10]2=[CH2:14])[C@:11]3([CH3:12])[CH3:13]', '[H][C@@]12CCC(=C)[C@]1([H])[C@]3([H])[C@]([H])(CCC2=C)[C@]3(C)C', '[H][C@@:48]12[CH2:30][CH2:34][C:158](=[CH2:106])[C@:41]1([H])[C@:30]3([H])[C@:25]([H])([CH2:22][CH2:37][C:150]2=[CH2:110])[C@:17]3([CH3:16])[CH3:29]', '19 21 H 16.57 -9.23 H 20.20 -12.80 H 16.57 -12.62 H 17.08 -13.28 C:14 17.48 -7.83 C:15 14.66 -13.54 C:12 19.99 -14.59 C:13 17.92 -15.03 C:3 14.28 -10.92 C:9 19.26 -9.67 C:2 15.13 -9.72 C:8 19.88 -11.01 C:10 17.79 -9.29 C:4 15.13 -12.14 C:1 16.57 -10.22 C:7 19.21 -12.34 C:5 16.57 -11.70 C:11 18.72 -13.76 C:6 17.72 -12.62 15 1 -2 16 2 -1 17 3 -2 19 4 -1 5 13 2 6 14 2 18 7 -1 18 8 -2 9 11 1 9 14 1 10 12 1 10 13 1 11 15 1 12 16 1 13 15 1 14 17 1 15 17 1 16 18 1 16 19 1 17 19 1 18 19 1', '19 21 H 16.57 -9.23 H 20.20 -12.80 H 16.57 -12.62 H 17.08 -13.28 C 17.48 -7.83 C 14.66 -13.54 C 19.99 -14.59 C 17.92 -15.03 C 14.28 -10.92 C 19.26 -9.67 C 15.13 -9.72 C 19.88 -11.01 C 17.79 -9.29 C 15.13 -12.14 C 16.57 -10.22 C 19.21 -12.34 C 16.57 -11.70 C 18.72 -13.76 C 17.72 -12.62 15 1 -2 16 2 -1 17 3 -2 19 4 -1 5 13 2 6 14 2 18 7 -1 18 8 -2 9 11 1 9 14 1 10 12 1 10 13 1 11 15 1 12 16 1 13 15 1 14 17 1 15 17 1 16 18 1 16 19 1 17 19 1 18 19 1', '19 21 H 16.57 -9.23 H 20.20 -12.80 H 16.57 -12.62 H 17.08 -13.28 C:110 17.48 -7.83 C:106 14.66 -13.54 C:16 19.99 -14.59 C:29 17.92 -15.03 C:34 14.28 -10.92 C:37 19.26 -9.67 C:30 15.13 -9.72 C:22 19.88 -11.01 C:150 17.79 -9.29 C:158 15.13 -12.14 C:48 16.57 -10.22 C:25 19.21 -12.34 C:41 16.57 -11.70 C:17 18.72 -13.76 C:30 17.72 -12.62 15 1 -2 16 2 -1 17 3 -2 19 4 -1 5 13 2 6 14 2 18 7 -1 18 8 -2 9 11 1 9 14 1 10 12 1 10 13 1 11 15 1 12 16 1 13 15 1 14 17 1 15 17 1 16 18 1 16 19 1 17 19 1 18 19 1', 'C15H22', 202.192, 'B', 'ph65_2261_11', 4241, '', '', '1', 1, NULL, NULL),
(17009, '(+)-(1R*,4S*,5S*,7S*,10S*)-Viticulol', '(+)-(1S*,3aR*,4S*,7S*,8aS*)-1,4-Dimethyl-7-(5-methyl-1-methylene-hex-4-enyl)-decahydroazulen-4-ol', 'Terpenoids', 'Diterpenoids', 'Prenylguaianes', '[H][C@:7]2([C:11](=[CH2:19])[CH2:12][CH2:13][CH:14]=[C:15]([CH3:16])[CH3:20])[CH2:8][CH2:9][C@@:10]([CH3:18])(O)[C@:1]1([H])[CH2:2][CH2:3][C@H:4]([CH3:17])[C@:5]1([H])[CH2:6]2', '[H][C@]2(C(=C)CCC=C(C)C)CC[C@@](C)(O)[C@]1([H])CC[C@H](C)[C@]1([H])C2', '[H][C@:43]2([C:156](=[CH2:108])[CH2:36][CH2:28][CH:125]=[C:132]([CH3:26])[CH3:18])[CH2:28][CH2:36][C@@:74]([CH3:36])(O)[C@:56]1([H])[CH2:27][CH2:31][C@H:40]([CH3:32])[C@:40]1([H])[CH2:27]2', '24 25 H 15.64 -13.46 H 13.31 -12.93 H 13.34 -9.45 C:19 17.15 -14.66 C:16 23.46 -12.51 C:20 22.20 -14.63 C:17 11.47 -13.73 C:18 14.84 -8.14 O 13.49 -8.50 C:14 20.94 -12.50 C:13 19.68 -13.21 C:12 18.43 -12.49 C:3 11.05 -11.17 C:8 16.54 -11.17 C:9 15.91 -9.83 C:2 11.93 -9.99 C:6 14.47 -12.80 C:15 22.20 -13.22 C:11 17.15 -13.20 C:4 11.93 -12.34 C:7 15.91 -12.48 C:10 14.47 -9.50 C:5 13.34 -11.89 C:1 13.34 -10.41 21 1 -1 23 2 -2 24 3 -2 4 19 2 5 18 1 6 18 1 20 7 -1 22 8 -1 22 9 -2 10 11 1 10 18 2 11 12 1 12 19 1 13 16 1 13 20 1 14 15 1 14 21 1 15 22 1 16 24 1 17 21 1 17 23 1 19 21 1 20 23 1 22 24 1 23 24 1', '24 25 H 15.64 -13.46 H 13.31 -12.93 H 13.34 -9.45 C 17.15 -14.66 C 23.46 -12.51 C 22.20 -14.63 C 11.47 -13.73 C 14.84 -8.14 O 13.49 -8.50 C 20.94 -12.50 C 19.68 -13.21 C 18.43 -12.49 C 11.05 -11.17 C 16.54 -11.17 C 15.91 -9.83 C 11.93 -9.99 C 14.47 -12.80 C 22.20 -13.22 C 17.15 -13.20 C 11.93 -12.34 C 15.91 -12.48 C 14.47 -9.50 C 13.34 -11.89 C 13.34 -10.41 21 1 -1 23 2 -2 24 3 -2 4 19 2 5 18 1 6 18 1 20 7 -1 22 8 -1 22 9 -2 10 11 1 10 18 2 11 12 1 12 19 1 13 16 1 13 20 1 14 15 1 14 21 1 15 22 1 16 24 1 17 21 1 17 23 1 19 21 1 20 23 1 22 24 1 23 24 1', '24 25 H 15.64 -13.46 H 13.31 -12.93 H 13.34 -9.45 C:108 17.15 -14.66 C:26 23.46 -12.51 C:18 22.20 -14.63 C:32 11.47 -13.73 C:36 14.84 -8.14 O 13.49 -8.50 C:125 20.94 -12.50 C:28 19.68 -13.21 C:36 18.43 -12.49 C:31 11.05 -11.17 C:28 16.54 -11.17 C:36 15.91 -9.83 C:27 11.93 -9.99 C:27 14.47 -12.80 C:132 22.20 -13.22 C:156 17.15 -13.20 C:40 11.93 -12.34 C:43 15.91 -12.48 C:74 14.47 -9.50 C:40 13.34 -11.89 C:56 13.34 -10.41 21 1 -1 23 2 -2 24 3 -2 4 19 2 5 18 1 6 18 1 20 7 -1 22 8 -1 22 9 -2 10 11 1 10 18 2 11 12 1 12 19 1 13 16 1 13 20 1 14 15 1 14 21 1 15 22 1 16 24 1 17 21 1 17 23 1 19 21 1 20 23 1 22 24 1 23 24 1', 'C20H34O', 290.237, 'B', 'ph65_2261_14', 4241, '', '', '1', 1, NULL, NULL),
(17010, '', '7,7-Dimethyl-2-methylenebicyclo[3.1.1]-heptan-6-ol acetate', 'Terpenoids', 'Monoterpenoids', 'Pinanes', '[CH2:10]=[C:2]1[CH2:3][CH2:4][CH:5]2[CH:6](O[C:6001]([CH3:6002])=O)[CH:1]1[C:7]2([CH3:8])[CH3:9]', 'C=C1CCC2C(OC(C)=O)C1C2(C)C', '[CH2:108]=[C:150]1[CH2:24][CH2:24][CH:45]2[CH:78](O[C:171]([CH3:22])=O)[CH:56]1[C:40]2([CH3:23])[CH3:28]', '14 15 C:10 19.07 -9.22 C:6002 14.12 -13.58 C:8 18.19 -12.75 C:9 19.82 -11.71 O 15.34 -11.49 C:3 20.36 -11.39 C:4 20.36 -12.89 O 16.55 -13.58 C:6001 15.34 -12.89 C:2 19.07 -10.63 C:5 19.07 -13.66 C:6 17.76 -12.89 C:1 17.76 -11.39 C:7 19.07 -12.14 1 10 2 2 9 1 3 14 1 4 14 1 5 9 2 6 7 1 6 10 1 7 11 1 8 9 1 8 12 1 10 13 1 11 12 1 11 14 1 12 13 1 13 14 1', '14 15 C 19.07 -9.22 C 14.12 -13.58 C 18.19 -12.75 C 19.82 -11.71 O 15.34 -11.49 C 20.36 -11.39 C 20.36 -12.89 O 16.55 -13.58 C 15.34 -12.89 C 19.07 -10.63 C 19.07 -13.66 C 17.76 -12.89 C 17.76 -11.39 C 19.07 -12.14 1 10 2 2 9 1 3 14 1 4 14 1 5 9 2 6 7 1 6 10 1 7 11 1 8 9 1 8 12 1 10 13 1 11 12 1 11 14 1 12 13 1 13 14 1', '14 15 C:108 19.07 -9.22 C:22 14.12 -13.58 C:23 18.19 -12.75 C:28 19.82 -11.71 O 15.34 -11.49 C:24 20.36 -11.39 C:24 20.36 -12.89 O 16.55 -13.58 C:171 15.34 -12.89 C:150 19.07 -10.63 C:45 19.07 -13.66 C:78 17.76 -12.89 C:56 17.76 -11.39 C:40 19.07 -12.14 1 10 2 2 9 1 3 14 1 4 14 1 5 9 2 6 7 1 6 10 1 7 11 1 8 9 1 8 12 1 10 13 1 11 12 1 11 14 1 12 13 1 13 14 1', 'C12H18O2', 194.127, 'C', 'ph65_897_1', 4242, '', '', '1', 1, NULL, NULL),
(17011, '', '6,6,8,9-tetramethyltricyclo[3.3.3.0]undec-7-en-2-ol', 'Terpenoids', 'Sesquiterpenoids', 'Modhephanes', '[CH3:14][C:2]1=[CH:3][C:4]([CH3:12])([CH3:13])[C@@:5]23[CH2:6][CH2:7][CH:8]([CH3:15])[C@@:1]12[C@@H:9](O)[CH2:10][CH2:11]3', 'CC1=CC(C)(C)[C@@]23CCC(C)[C@@]12[C@@H](O)CC3', '[CH3:14][C:140]1=[CH:136][C:46]([CH3:29])([CH3:26])[C@@:66]23[CH2:38][CH2:37][CH:45]([CH3:16])[C@@:76]12[C@@H:79](O)[CH2:35][CH2:35]3', '16 18 C:14 15.52 -9.12 C:15 19.14 -9.12 C:12 16.24 -14.11 C:13 14.93 -13.68 O 16.72 -8.75 C:3 15.12 -11.60 C:7 19.56 -11.60 C:10 16.14 -11.51 C:6 18.71 -12.77 C:11 16.48 -13.07 C:2 15.96 -10.44 C:8 18.71 -10.44 C:9 16.48 -10.13 C:4 15.96 -12.77 C:5 17.34 -12.32 C:1 17.34 -10.88 1 11 1 2 12 1 3 14 1 4 14 1 13 5 -2 6 11 2 6 14 1 7 9 1 7 12 1 8 10 1 8 13 1 9 15 1 15 10 -1 11 16 1 12 16 1 16 13 -1 14 15 1 15 16 1', '16 18 C 15.52 -9.12 C 19.14 -9.12 C 16.24 -14.11 C 14.93 -13.68 O 16.72 -8.75 C 15.12 -11.60 C 19.56 -11.60 C 16.14 -11.51 C 18.71 -12.77 C 16.48 -13.07 C 15.96 -10.44 C 18.71 -10.44 C 16.48 -10.13 C 15.96 -12.77 C 17.34 -12.32 C 17.34 -10.88 1 11 1 2 12 1 3 14 1 4 14 1 13 5 -2 6 11 2 6 14 1 7 9 1 7 12 1 8 10 1 8 13 1 9 15 1 15 10 -1 11 16 1 12 16 1 16 13 -1 14 15 1 15 16 1', '16 18 C:14 15.52 -9.12 C:16 19.14 -9.12 C:29 16.24 -14.11 C:26 14.93 -13.68 O 16.72 -8.75 C:136 15.12 -11.60 C:37 19.56 -11.60 C:35 16.14 -11.51 C:38 18.71 -12.77 C:35 16.48 -13.07 C:140 15.96 -10.44 C:45 18.71 -10.44 C:79 16.48 -10.13 C:46 15.96 -12.77 C:66 17.34 -12.32 C:76 17.34 -10.88 1 11 1 2 12 1 3 14 1 4 14 1 13 5 -2 6 11 2 6 14 1 7 9 1 7 12 1 8 10 1 8 13 1 9 15 1 15 10 -1 11 16 1 12 16 1 16 13 -1 14 15 1 15 16 1', 'C15H24O', 220.16, 'C', 'ph65_897_3', 4242, '', '', '1', 1, NULL, NULL),
(17012, 'Fascicularone A', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@:9]12[CH2:10][C@@:11]([CH3:12])([CH3:13])[C@@:1]1([H])[C@H:2](O)[C:3]3=[C:8]2[C:7](=O)[C@H:6](O)[C@@H:5](O)[C@H:4]3[CH3:14]', '[H][C@]12C[C@@](C)(C)[C@@]1([H])[C@H](O)C3=C2C(=O)[C@H](O)[C@@H](O)[C@H]3C', '[H][C@:35]12[CH2:39][C@@:34]([CH3:32])([CH3:26])[C@@:55]1([H])[C@H:81](O)[C:168]3=[C:141]2[C:196](=O)[C@H:74](O)[C@@H:74](O)[C@H:36]3[CH3:13]', '20 22 H 17.72 -13.26 H 19.62 -10.57 C:14 15.50 -8.53 C:12 21.49 -12.85 C:13 21.27 -11.37 O 15.50 -14.35 O 12.99 -12.85 O 18.57 -8.92 O 12.99 -10.00 C:10 19.30 -13.47 C:7 15.50 -12.85 C:8 16.75 -12.16 C:3 16.75 -10.70 C:4 15.50 -10.00 C:6 14.21 -12.16 C:2 18.13 -10.26 C:5 14.21 -10.70 C:11 20.15 -12.28 C:9 18.13 -12.60 C:1 18.98 -11.43 19 1 -1 20 2 -1 14 3 -1 18 4 -1 18 5 -2 6 11 2 15 7 -2 16 8 -1 17 9 -1 10 18 1 10 19 1 11 12 1 11 15 1 12 13 2 12 19 1 13 14 1 13 16 1 14 17 1 15 17 1 16 20 1 18 20 1 19 20 1', '20 22 H 17.72 -13.26 H 19.62 -10.57 C 15.50 -8.53 C 21.49 -12.85 C 21.27 -11.37 O 15.50 -14.35 O 12.99 -12.85 O 18.57 -8.92 O 12.99 -10.00 C 19.30 -13.47 C 15.50 -12.85 C 16.75 -12.16 C 16.75 -10.70 C 15.50 -10.00 C 14.21 -12.16 C 18.13 -10.26 C 14.21 -10.70 C 20.15 -12.28 C 18.13 -12.60 C 18.98 -11.43 19 1 -1 20 2 -1 14 3 -1 18 4 -1 18 5 -2 6 11 2 15 7 -2 16 8 -1 17 9 -1 10 18 1 10 19 1 11 12 1 11 15 1 12 13 2 12 19 1 13 14 1 13 16 1 14 17 1 15 17 1 16 20 1 18 20 1 19 20 1', '20 22 H 17.72 -13.26 H 19.62 -10.57 C:13 15.50 -8.53 C:32 21.49 -12.85 C:26 21.27 -11.37 O 15.50 -14.35 O 12.99 -12.85 O 18.57 -8.92 O 12.99 -10.00 C:39 19.30 -13.47 C:196 15.50 -12.85 C:141 16.75 -12.16 C:168 16.75 -10.70 C:36 15.50 -10.00 C:74 14.21 -12.16 C:81 18.13 -10.26 C:74 14.21 -10.70 C:34 20.15 -12.28 C:35 18.13 -12.60 C:55 18.98 -11.43 19 1 -1 20 2 -1 14 3 -1 18 4 -1 18 5 -2 6 11 2 15 7 -2 16 8 -1 17 9 -1 10 18 1 10 19 1 11 12 1 11 15 1 12 13 2 12 19 1 13 14 1 13 16 1 14 17 1 15 17 1 16 20 1 18 20 1 19 20 1', 'C14H20O4', 252.163, 'C', 'ph65_491_3', 4243, '', '', '1', 1, NULL, NULL),
(17013, 'Fascicularone B', '(1S,8S)-4α,7β,10,10-Tetramethyl-3β,6β-dihydroxytricyclo[5,3,0,02,5]decan-2a,6-olide', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@:8]13[CH2:9][C@:10]([CH3:12])([CH3:11])[C@@:1]1([H])[C@H:2]2O[C:15](=O)[C@:6]4(O)[CH2:5][C@@H:4]([CH3:13])[C@:3]2(O)[C@@:7]34[CH3:14]', '[H][C@]13C[C@](C)(C)[C@@]1([H])[C@H]2OC(=O)[C@]4(O)C[C@@H](C)[C@]2(O)[C@@]34C', '[H][C@:37]13[CH2:34][C@:33]([CH3:24])([CH3:34])[C@@:56]1([H])[C@H:88]2O[C:179](=O)[C@:81]4(O)[CH2:43][C@@H:39]([CH3:14])[C@:90]2(O)[C@@:56]34[CH3:8]', '21 24 H 16.95 -13.30 H 18.91 -10.56 C:13 14.12 -8.86 C:12 20.80 -12.84 C:11 20.59 -11.37 C:14 15.96 -13.62 O 14.68 -10.92 O 14.12 -13.97 O 15.96 -9.23 C:5 13.73 -11.43 C:9 18.56 -13.52 O 16.95 -11.62 C:15 15.39 -11.62 C:4 14.58 -10.24 C:2 17.37 -10.24 C:10 19.45 -12.31 C:8 17.37 -12.60 C:1 18.24 -11.43 C:6 14.58 -12.60 C:7 15.96 -12.18 C:3 15.96 -10.69 17 1 -1 18 2 -1 14 3 -1 16 4 -2 16 5 -1 20 6 -2 7 13 2 19 8 -2 21 9 -2 10 14 1 10 19 1 11 16 1 11 17 1 12 13 1 15 12 -1 19 13 -1 14 21 1 15 18 1 15 21 1 16 18 1 17 18 1 17 20 1 19 20 1 20 21 1', '21 24 H 16.95 -13.30 H 18.91 -10.56 C 14.12 -8.86 C 20.80 -12.84 C 20.59 -11.37 C 15.96 -13.62 O 14.68 -10.92 O 14.12 -13.97 O 15.96 -9.23 C 13.73 -11.43 C 18.56 -13.52 O 16.95 -11.62 C 15.39 -11.62 C 14.58 -10.24 C 17.37 -10.24 C 19.45 -12.31 C 17.37 -12.60 C 18.24 -11.43 C 14.58 -12.60 C 15.96 -12.18 C 15.96 -10.69 17 1 -1 18 2 -1 14 3 -1 16 4 -2 16 5 -1 20 6 -2 7 13 2 19 8 -2 21 9 -2 10 14 1 10 19 1 11 16 1 11 17 1 12 13 1 15 12 -1 19 13 -1 14 21 1 15 18 1 15 21 1 16 18 1 17 18 1 17 20 1 19 20 1 20 21 1', '21 24 H 16.95 -13.30 H 18.91 -10.56 C:14 14.12 -8.86 C:24 20.80 -12.84 C:34 20.59 -11.37 C:8 15.96 -13.62 O 14.68 -10.92 O 14.12 -13.97 O 15.96 -9.23 C:43 13.73 -11.43 C:34 18.56 -13.52 O 16.95 -11.62 C:179 15.39 -11.62 C:39 14.58 -10.24 C:88 17.37 -10.24 C:33 19.45 -12.31 C:37 17.37 -12.60 C:56 18.24 -11.43 C:81 14.58 -12.60 C:56 15.96 -12.18 C:90 15.96 -10.69 17 1 -1 18 2 -1 14 3 -1 16 4 -2 16 5 -1 20 6 -2 7 13 2 19 8 -2 21 9 -2 10 14 1 10 19 1 11 16 1 11 17 1 12 13 1 15 12 -1 19 13 -1 14 21 1 15 18 1 15 21 1 16 18 1 17 18 1 17 20 1 19 20 1 20 21 1', 'C15H22O4', 266.174, 'C', 'ph65_491_4', 4243, '', '', '1', 1, NULL, NULL),
(17014, '4-Epi-11-nor-aristola-1(10),11-diene', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[CH2:12]=[C:11]2[C@H:7]3[CH2:8][CH2:9][C:10]1=[CH:1][CH2:2][CH2:3][C@@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@H:6]23', 'C=C2[C@H]3CCC1=CCC[C@@H](C)[C@@]1(C)[C@@H]23', '[CH2:102]=[C:142]2[C@H:14]3[CH2:25][CH2:29][C:142]1=[CH:122][CH2:26][CH2:27][C@@H:38]([CH3:16])[C@@:37]1([CH3:22])[C@@H:26]23', '14 16 C:12 20.00 -13.77 C:15 15.68 -13.28 C:14 16.88 -12.56 C:1 15.68 -9.06 C:2 14.47 -9.74 C:9 18.09 -9.06 C:3 14.47 -11.17 C:8 19.30 -9.74 C:11 19.30 -12.56 C:10 16.88 -9.74 C:4 15.68 -11.87 C:7 19.30 -11.17 C:6 18.09 -11.87 C:5 16.88 -11.17 1 9 2 11 2 -2 14 3 -1 4 5 1 4 10 2 5 7 1 6 8 1 6 10 1 7 11 1 8 12 1 12 9 -2 13 9 -2 10 14 1 11 14 1 12 13 1 13 14 1', '14 16 C 20.00 -13.77 C 15.68 -13.28 C 16.88 -12.56 C 15.68 -9.06 C 14.47 -9.74 C 18.09 -9.06 C 14.47 -11.17 C 19.30 -9.74 C 19.30 -12.56 C 16.88 -9.74 C 15.68 -11.87 C 19.30 -11.17 C 18.09 -11.87 C 16.88 -11.17 1 9 2 11 2 -2 14 3 -1 4 5 1 4 10 2 5 7 1 6 8 1 6 10 1 7 11 1 8 12 1 12 9 -2 13 9 -2 10 14 1 11 14 1 12 13 1 13 14 1', '14 16 C:102 20.00 -13.77 C:16 15.68 -13.28 C:22 16.88 -12.56 C:122 15.68 -9.06 C:26 14.47 -9.74 C:29 18.09 -9.06 C:27 14.47 -11.17 C:25 19.30 -9.74 C:142 19.30 -12.56 C:142 16.88 -9.74 C:38 15.68 -11.87 C:14 19.30 -11.17 C:26 18.09 -11.87 C:37 16.88 -11.17 1 9 2 11 2 -2 14 3 -1 4 5 1 4 10 2 5 7 1 6 8 1 6 10 1 7 11 1 8 12 1 12 9 -2 13 9 -2 10 14 1 11 14 1 12 13 1 13 14 1', 'C14H20', 188.15, 'B', 'ph63_581_1', 4244, '', '', '1', 1, NULL, NULL),
(17015, '4-Epi-11-nor-aristola-1,9,11-triene', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[CH2:12]=[C:11]2[C@H:7]3[CH2:8][CH:9]=[C:10]1[CH:1]=[CH:2][CH2:3][C@@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@H:6]23', 'C=C2[C@H]3CC=C1C=CC[C@@H](C)[C@@]1(C)[C@@H]23', '[CH2:104]=[C:140]2[C@H:14]3[CH2:24][CH:121]=[C:138]1[CH:130]=[CH:125][CH2:32][C@@H:36]([CH3:15])[C@@:36]1([CH3:19])[C@@H:24]23', '14 16 C:12 20.00 -13.77 C:15 15.68 -13.28 C:14 16.88 -12.56 C:2 14.47 -9.74 C:1 15.68 -9.06 C:9 18.09 -9.06 C:3 14.47 -11.17 C:8 19.30 -9.74 C:11 19.30 -12.56 C:10 16.88 -9.74 C:4 15.68 -11.87 C:7 19.30 -11.17 C:6 18.09 -11.87 C:5 16.88 -11.17 1 9 2 11 2 -2 14 3 -1 4 5 2 4 7 1 5 10 1 6 8 1 6 10 2 7 11 1 8 12 1 12 9 -2 13 9 -2 10 14 1 11 14 1 12 13 1 13 14 1', '14 16 C 20.00 -13.77 C 15.68 -13.28 C 16.88 -12.56 C 14.47 -9.74 C 15.68 -9.06 C 18.09 -9.06 C 14.47 -11.17 C 19.30 -9.74 C 19.30 -12.56 C 16.88 -9.74 C 15.68 -11.87 C 19.30 -11.17 C 18.09 -11.87 C 16.88 -11.17 1 9 2 11 2 -2 14 3 -1 4 5 2 4 7 1 5 10 1 6 8 1 6 10 2 7 11 1 8 12 1 12 9 -2 13 9 -2 10 14 1 11 14 1 12 13 1 13 14 1', '14 16 C:104 20.00 -13.77 C:15 15.68 -13.28 C:19 16.88 -12.56 C:125 14.47 -9.74 C:130 15.68 -9.06 C:121 18.09 -9.06 C:32 14.47 -11.17 C:24 19.30 -9.74 C:140 19.30 -12.56 C:138 16.88 -9.74 C:36 15.68 -11.87 C:14 19.30 -11.17 C:24 18.09 -11.87 C:36 16.88 -11.17 1 9 2 11 2 -2 14 3 -1 4 5 2 4 7 1 5 10 1 6 8 1 6 10 2 7 11 1 8 12 1 12 9 -2 13 9 -2 10 14 1 11 14 1 12 13 1 13 14 1', 'C14H18', 186.15, 'B', 'ph63_581_2', 4244, '', '', '1', 1, NULL, NULL),
(17016, '(-)-Aristol-1(10)-en-12-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[CH3:15][C@H:4]3[CH2:3][CH2:2][CH:1]=[C:10]2[CH2:9][CH2:8][C@H:7]1[C@H:6]([C:11]1([CH3:12])[CH2:13]O)[C@@:5]23[CH3:14]', 'C[C@H]3CCC=C2CC[C@H]1[C@H](C1(C)CO)[C@@]23C', '[CH3:16][C@H:37]3[CH2:27][CH2:26][CH:121]=[C:143]2[CH2:30][CH2:20][C@H:16]1[C@H:31]([C:26]1([CH3:12])[CH2:74]O)[C@@:36]23[CH3:23]', '16 18 C:15 15.43 -12.85 C:12 20.27 -12.85 C:14 16.64 -12.15 O 20.27 -14.20 C:1 15.43 -8.64 C:2 14.21 -9.33 C:13 19.05 -13.52 C:9 17.85 -8.64 C:3 14.21 -10.76 C:8 19.05 -9.33 C:10 16.64 -9.33 C:4 15.43 -11.46 C:7 19.05 -10.76 C:6 17.85 -11.46 C:11 19.05 -12.15 C:5 16.64 -10.76 12 1 -1 2 15 1 16 3 -1 4 7 1 5 6 1 5 11 2 6 9 1 7 15 1 8 10 1 8 11 1 9 12 1 10 13 1 11 16 1 12 16 1 13 14 1 13 15 -2 14 15 -2 14 16 1', '16 18 C 15.43 -12.85 C 20.27 -12.85 C 16.64 -12.15 O 20.27 -14.20 C 15.43 -8.64 C 14.21 -9.33 C 19.05 -13.52 C 17.85 -8.64 C 14.21 -10.76 C 19.05 -9.33 C 16.64 -9.33 C 15.43 -11.46 C 19.05 -10.76 C 17.85 -11.46 C 19.05 -12.15 C 16.64 -10.76 12 1 -1 2 15 1 16 3 -1 4 7 1 5 6 1 5 11 2 6 9 1 7 15 1 8 10 1 8 11 1 9 12 1 10 13 1 11 16 1 12 16 1 13 14 1 13 15 -2 14 15 -2 14 16 1', '16 18 C:16 15.43 -12.85 C:12 20.27 -12.85 C:23 16.64 -12.15 O 20.27 -14.20 C:121 15.43 -8.64 C:26 14.21 -9.33 C:74 19.05 -13.52 C:30 17.85 -8.64 C:27 14.21 -10.76 C:20 19.05 -9.33 C:143 16.64 -9.33 C:37 15.43 -11.46 C:16 19.05 -10.76 C:31 17.85 -11.46 C:26 19.05 -12.15 C:36 16.64 -10.76 12 1 -1 2 15 1 16 3 -1 4 7 1 5 6 1 5 11 2 6 9 1 7 15 1 8 10 1 8 11 1 9 12 1 10 13 1 11 16 1 12 16 1 13 14 1 13 15 -2 14 15 -2 14 16 1', 'C15H24O', 220.16, 'C', 'ph63_581_5', 4244, '', '', '1', 1, NULL, NULL),
(17017, '(-)-Aristol-1(10)-en-12-al', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[CH3:15][C@H:4]3[CH2:3][CH2:2][CH:1]=[C:10]2[CH2:9][CH2:8][C@H:7]1[C@H:6]([C:11]1([CH3:13])[CH:12]=O)[C@@:5]23[CH3:14]', 'C[C@H]3CCC=C2CC[C@H]1[C@H](C1(C)C=O)[C@@]23C', '[CH3:16][C@H:36]3[CH2:27][CH2:26][CH:122]=[C:142]2[CH2:29][CH2:20][C@H:21]1[C@H:33]([C:36]1([CH3:9])[CH:204]=O)[C@@:37]23[CH3:23]', '16 18 C:15 15.43 -12.85 C:13 19.06 -13.52 C:14 16.64 -12.15 O 20.29 -14.23 C:12 20.29 -12.85 C:1 15.43 -8.64 C:2 14.21 -9.33 C:9 17.85 -8.64 C:3 14.21 -10.76 C:8 19.06 -9.33 C:10 16.64 -9.33 C:4 15.43 -11.46 C:7 19.06 -10.76 C:6 17.85 -11.46 C:11 19.06 -12.15 C:5 16.64 -10.76 12 1 -1 2 15 1 16 3 -1 4 5 2 5 15 1 6 7 1 6 11 2 7 9 1 8 10 1 8 11 1 9 12 1 10 13 1 11 16 1 12 16 1 13 14 1 13 15 -2 14 15 -2 14 16 1', '16 18 C 15.43 -12.85 C 19.06 -13.52 C 16.64 -12.15 O 20.29 -14.23 C 20.29 -12.85 C 15.43 -8.64 C 14.21 -9.33 C 17.85 -8.64 C 14.21 -10.76 C 19.06 -9.33 C 16.64 -9.33 C 15.43 -11.46 C 19.06 -10.76 C 17.85 -11.46 C 19.06 -12.15 C 16.64 -10.76 12 1 -1 2 15 1 16 3 -1 4 5 2 5 15 1 6 7 1 6 11 2 7 9 1 8 10 1 8 11 1 9 12 1 10 13 1 11 16 1 12 16 1 13 14 1 13 15 -2 14 15 -2 14 16 1', '16 18 C:16 15.43 -12.85 C:9 19.06 -13.52 C:23 16.64 -12.15 O 20.29 -14.23 C:204 20.29 -12.85 C:122 15.43 -8.64 C:26 14.21 -9.33 C:29 17.85 -8.64 C:27 14.21 -10.76 C:20 19.06 -9.33 C:142 16.64 -9.33 C:36 15.43 -11.46 C:21 19.06 -10.76 C:33 17.85 -11.46 C:36 19.06 -12.15 C:37 16.64 -10.76 12 1 -1 2 15 1 16 3 -1 4 5 2 5 15 1 6 7 1 6 11 2 7 9 1 8 10 1 8 11 1 9 12 1 10 13 1 11 16 1 12 16 1 13 14 1 13 15 -2 14 15 -2 14 16 1', 'C15H22O', 218.16, 'C', 'ph63_581_6', 4244, '', '', '1', 1, NULL, NULL),
(17018, 'Pregeijerene B', '(E,E,E)-1,7-Dimethylcyclodeca-1,4,7-triene', 'Terpenoids', 'Sesquiterpenoids', 'Pregeigerenes', '[CH3:12][C:7]1=[CH:8][CH2:9][CH2:10][C:1]([CH3:11])=[CH:2][CH2:3][CH:4]=[CH:5][CH2:6]1', 'CC1=CCCC(C)=CCC=CC1', '[CH3:17][C:133]1=[CH:131][CH2:19][CH2:35][C:136]([CH3:16])=[CH:126][CH2:32][CH:130]=[CH:130][CH2:43]1', '12 12 C:12 17.90 -8.48 C:11 15.53 -14.40 C:4 19.30 -13.06 C:5 18.62 -11.93 C:2 17.35 -12.73 C:8 17.35 -11.12 C:3 18.16 -13.80 C:9 16.00 -10.78 C:6 19.30 -10.53 C:10 15.19 -11.93 C:7 18.16 -9.85 C:1 16.00 -13.06 1 11 1 2 12 1 3 4 2 3 7 1 4 9 1 5 7 1 5 12 2 6 8 1 6 11 2 8 10 1 9 11 1 10 12 1', '12 12 C 17.90 -8.48 C 15.53 -14.40 C 19.30 -13.06 C 18.62 -11.93 C 17.35 -12.73 C 17.35 -11.12 C 18.16 -13.80 C 16.00 -10.78 C 19.30 -10.53 C 15.19 -11.93 C 18.16 -9.85 C 16.00 -13.06 1 11 1 2 12 1 3 4 2 3 7 1 4 9 1 5 7 1 5 12 2 6 8 1 6 11 2 8 10 1 9 11 1 10 12 1', '12 12 C:17 17.90 -8.48 C:16 15.53 -14.40 C:130 19.30 -13.06 C:130 18.62 -11.93 C:126 17.35 -12.73 C:131 17.35 -11.12 C:32 18.16 -13.80 C:19 16.00 -10.78 C:43 19.30 -10.53 C:35 15.19 -11.93 C:133 18.16 -9.85 C:136 16.00 -13.06 1 11 1 2 12 1 3 4 2 3 7 1 4 9 1 5 7 1 5 12 2 6 8 1 6 11 2 8 10 1 9 11 1 10 12 1', 'C12H18', 162.128, 'B', 'ph63_105_1', 4245, '', '', '1', 1, NULL, NULL),
(17019, '6-Epi-α-Cubebene', '3aα,3bβ,4,5,6,7-hexahydro-3,7-dimethyl-4-(1-methylethyl)-1H- cyclopenta[1,3]cyclopropa[1,2]benzene', 'Terpenoids', 'Sesquiterpenoids', 'Cubebanes', '[H][C@@:5]12[C:4]([CH3:15])=[CH:3][CH2:2][C@@:1]13[C@H:10]([CH3:14])[CH2:9][CH2:8][C@@H:7]([CH:11]([CH3:13])[CH3:12])[CH:6]23', '[H][C@@]12C(C)=CC[C@@]13[C@H](C)CC[C@@H](C(C)C)C23', '[H][C@@:36]12[C:145]([CH3:17])=[CH:121][CH2:41][C@@:33]13[C@H:32]([CH3:20])[CH2:33][CH2:24][C@@H:41]([CH:34]([CH3:21])[CH3:21])[CH:35]23', '16 18 H 16.11 -12.32 C:15 14.10 -12.48 C:13 20.46 -13.59 C:12 18.34 -14.76 C:14 17.84 -8.11 C:3 14.45 -10.12 C:2 15.52 -9.29 C:9 19.11 -10.06 C:8 19.35 -11.38 C:4 14.90 -11.38 C:11 19.11 -13.64 C:10 17.84 -9.47 C:7 18.52 -12.48 C:6 17.18 -12.48 C:5 16.33 -11.38 C:1 16.64 -10.06 15 1 -1 2 10 1 3 11 1 4 11 1 12 5 -2 6 7 1 6 10 2 7 16 1 8 9 1 8 12 1 9 13 1 10 15 1 13 11 -1 12 16 1 13 14 1 14 15 1 16 14 -2 15 16 1', '16 18 H 16.11 -12.32 C 14.10 -12.48 C 20.46 -13.59 C 18.34 -14.76 C 17.84 -8.11 C 14.45 -10.12 C 15.52 -9.29 C 19.11 -10.06 C 19.35 -11.38 C 14.90 -11.38 C 19.11 -13.64 C 17.84 -9.47 C 18.52 -12.48 C 17.18 -12.48 C 16.33 -11.38 C 16.64 -10.06 15 1 -1 2 10 1 3 11 1 4 11 1 12 5 -2 6 7 1 6 10 2 7 16 1 8 9 1 8 12 1 9 13 1 10 15 1 13 11 -1 12 16 1 13 14 1 14 15 1 16 14 -2 15 16 1', '16 18 H 16.11 -12.32 C:17 14.10 -12.48 C:21 20.46 -13.59 C:21 18.34 -14.76 C:20 17.84 -8.11 C:121 14.45 -10.12 C:41 15.52 -9.29 C:33 19.11 -10.06 C:24 19.35 -11.38 C:145 14.90 -11.38 C:34 19.11 -13.64 C:32 17.84 -9.47 C:41 18.52 -12.48 C:35 17.18 -12.48 C:36 16.33 -11.38 C:33 16.64 -10.06 15 1 -1 2 10 1 3 11 1 4 11 1 12 5 -2 6 7 1 6 10 2 7 16 1 8 9 1 8 12 1 9 13 1 10 15 1 13 11 -1 12 16 1 13 14 1 14 15 1 16 14 -2 15 16 1', 'C15H24', 204.168, 'B', 'ph59_805_2', 4246, '', '', '1', 1, NULL, NULL),
(17020, '6-Epi-β-Cubebene', '2,3,3aα,3bβ,4,5,6,7-Octahydro-7-methyl-3-methylene-4-(1-methylethyl)-1H-cyclopenta[1,3]cyclopropa[1,2]benzene', 'Terpenoids', 'Sesquiterpenoids', 'Cubebanes', '[H][C@@:5]12[C:4](=[CH2:15])[CH2:3][CH2:2][C@@:1]13[C@H:10]([CH3:14])[CH2:9][CH2:8][C@@H:7]([CH:11]([CH3:13])[CH3:12])[C@@:6]23[H]', '[H][C@@]12C(=C)CC[C@@]13[C@H](C)CC[C@@H](C(C)C)[C@@]23[H]', '[H][C@@:34]12[C:154](=[CH2:101])[CH2:29][CH2:31][C@@:36]13[C@H:31]([CH3:20])[CH2:33][CH2:24][C@@H:41]([CH:33]([CH3:21])[CH3:21])[C@@:27]23[H]', '17 19 H 16.02 -12.21 H 16.78 -13.20 C:15 14.02 -12.54 C:13 18.34 -14.87 C:12 20.52 -13.73 C:14 17.84 -8.00 C:3 14.33 -10.10 C:9 19.12 -10.03 C:8 19.40 -11.40 C:2 15.43 -9.21 C:4 14.81 -11.40 C:11 19.12 -13.73 C:10 17.84 -9.41 C:7 18.54 -12.47 C:5 16.30 -11.40 C:6 17.13 -12.47 C:1 16.59 -10.03 15 1 -1 16 2 -2 3 11 2 4 12 1 5 12 1 13 6 -2 7 10 1 7 11 1 8 9 1 8 13 1 9 14 1 10 17 1 11 15 1 14 12 -1 13 17 1 14 16 1 15 16 1 15 17 1 17 16 -2', '17 19 H 16.02 -12.21 H 16.78 -13.20 C 14.02 -12.54 C 18.34 -14.87 C 20.52 -13.73 C 17.84 -8.00 C 14.33 -10.10 C 19.12 -10.03 C 19.40 -11.40 C 15.43 -9.21 C 14.81 -11.40 C 19.12 -13.73 C 17.84 -9.41 C 18.54 -12.47 C 16.30 -11.40 C 17.13 -12.47 C 16.59 -10.03 15 1 -1 16 2 -2 3 11 2 4 12 1 5 12 1 13 6 -2 7 10 1 7 11 1 8 9 1 8 13 1 9 14 1 10 17 1 11 15 1 14 12 -1 13 17 1 14 16 1 15 16 1 15 17 1 17 16 -2', '17 19 H 16.02 -12.21 H 16.78 -13.20 C:101 14.02 -12.54 C:21 18.34 -14.87 C:21 20.52 -13.73 C:20 17.84 -8.00 C:29 14.33 -10.10 C:33 19.12 -10.03 C:24 19.40 -11.40 C:31 15.43 -9.21 C:154 14.81 -11.40 C:33 19.12 -13.73 C:31 17.84 -9.41 C:41 18.54 -12.47 C:34 16.30 -11.40 C:27 17.13 -12.47 C:36 16.59 -10.03 15 1 -1 16 2 -2 3 11 2 4 12 1 5 12 1 13 6 -2 7 10 1 7 11 1 8 9 1 8 13 1 9 14 1 10 17 1 11 15 1 14 12 -1 13 17 1 14 16 1 15 16 1 15 17 1 17 16 -2', 'C15H24', 204.176, 'B', 'ph59_805_3', 4246, '', '', '1', 1, NULL, NULL),
(17021, '6-Epi-Cubenol', '1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-2H-naphthalene-4a-ol', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[H][C@:6]12[CH:5]=[C:4]([CH3:14])[CH2:3][CH2:2][C@@:1]1(O)[C@H:10]([CH3:15])[CH2:9][CH2:8][C@H:7]2[CH:11]([CH3:13])[CH3:12]', '[H][C@]12C=C(C)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)C', '[H][C@:46]12[CH:121]=[C:135]([CH3:15])[CH2:30][CH2:35][C@@:72]1(O)[C@H:31]([CH3:23])[CH2:31][CH2:27][C@H:43]2[CH:29]([CH3:22])[CH3:21]', '17 18 H 17.87 -12.81 C:14 14.16 -12.50 C:13 20.34 -14.64 C:12 17.87 -14.64 C:15 19.09 -8.23 O 17.87 -8.98 C:5 16.64 -12.50 C:3 15.40 -10.37 C:9 20.34 -10.37 C:8 20.34 -11.78 C:2 16.64 -9.65 C:4 15.40 -11.78 C:11 19.09 -13.93 C:10 19.09 -9.65 C:7 19.09 -12.50 C:6 17.87 -11.78 C:1 17.87 -10.37 16 1 -2 2 12 1 3 13 1 4 13 1 14 5 -2 17 6 -2 7 12 2 7 16 1 8 11 1 8 12 1 9 10 1 9 14 1 10 15 1 11 17 1 15 13 -1 14 17 1 15 16 1 16 17 1', '17 18 H 17.87 -12.81 C 14.16 -12.50 C 20.34 -14.64 C 17.87 -14.64 C 19.09 -8.23 O 17.87 -8.98 C 16.64 -12.50 C 15.40 -10.37 C 20.34 -10.37 C 20.34 -11.78 C 16.64 -9.65 C 15.40 -11.78 C 19.09 -13.93 C 19.09 -9.65 C 19.09 -12.50 C 17.87 -11.78 C 17.87 -10.37 16 1 -2 2 12 1 3 13 1 4 13 1 14 5 -2 17 6 -2 7 12 2 7 16 1 8 11 1 8 12 1 9 10 1 9 14 1 10 15 1 11 17 1 15 13 -1 14 17 1 15 16 1 16 17 1', '17 18 H 17.87 -12.81 C:15 14.16 -12.50 C:22 20.34 -14.64 C:21 17.87 -14.64 C:23 19.09 -8.23 O 17.87 -8.98 C:121 16.64 -12.50 C:30 15.40 -10.37 C:31 20.34 -10.37 C:27 20.34 -11.78 C:35 16.64 -9.65 C:135 15.40 -11.78 C:29 19.09 -13.93 C:31 19.09 -9.65 C:43 19.09 -12.50 C:46 17.87 -11.78 C:72 17.87 -10.37 16 1 -2 2 12 1 3 13 1 4 13 1 14 5 -2 17 6 -2 7 12 2 7 16 1 8 11 1 8 12 1 9 10 1 9 14 1 10 15 1 11 17 1 15 13 -1 14 17 1 15 16 1 16 17 1', 'C15H26O', 222.168, 'B', 'ph59_805_4', 4246, '', '', '1', 1, NULL, NULL),
(17022, '(-)-Petasitene', '(-)-(1R,2S,6R,7S)-2,6-Dimethyl-3-isopropyltricyclo-', 'Terpenoids', 'Sesquiterpenoids', 'Petasitanes', '[CH3:13][CH:11]([CH3:12])[C:3]2=[CH:4][CH2:5][C@:6]3([CH3:15])[C@@H:7]1[CH2:8][CH2:9][C@@H:1]([CH2:10]1)[C@:2]23[CH3:14]', 'CC(C)C2=CC[C@]3(C)[C@@H]1CC[C@@H](C1)[C@]23C', '[CH3:25][CH:27]([CH3:26])[C:157]2=[CH:121][CH2:51][C@:48]3([CH3:21])[C@@H:51]1[CH2:24][CH2:24][C@@H:46]([CH2:35]1)[C@:59]23[CH3:17]', '15 17 C:13 20.01 -13.45 C:12 17.74 -14.19 C:15 16.93 -8.65 C:14 16.93 -12.80 C:4 19.04 -10.74 C:5 18.23 -9.60 C:8 14.53 -10.04 C:9 14.53 -11.43 C:10 15.11 -10.69 C:3 18.23 -11.85 C:11 18.65 -13.16 C:7 15.73 -9.34 C:1 15.73 -12.12 C:6 16.93 -10.04 C:2 16.93 -11.43 1 11 1 2 11 1 14 3 -2 15 4 -2 5 6 1 5 10 2 6 14 1 7 8 1 7 12 1 8 13 1 12 9 -1 13 9 -1 10 11 1 10 15 1 12 14 1 13 15 1 14 15 1', '15 17 C 20.01 -13.45 C 17.74 -14.19 C 16.93 -8.65 C 16.93 -12.80 C 19.04 -10.74 C 18.23 -9.60 C 14.53 -10.04 C 14.53 -11.43 C 15.11 -10.69 C 18.23 -11.85 C 18.65 -13.16 C 15.73 -9.34 C 15.73 -12.12 C 16.93 -10.04 C 16.93 -11.43 1 11 1 2 11 1 14 3 -2 15 4 -2 5 6 1 5 10 2 6 14 1 7 8 1 7 12 1 8 13 1 12 9 -1 13 9 -1 10 11 1 10 15 1 12 14 1 13 15 1 14 15 1', '15 17 C:25 20.01 -13.45 C:26 17.74 -14.19 C:21 16.93 -8.65 C:17 16.93 -12.80 C:121 19.04 -10.74 C:51 18.23 -9.60 C:24 14.53 -10.04 C:24 14.53 -11.43 C:35 15.11 -10.69 C:157 18.23 -11.85 C:27 18.65 -13.16 C:51 15.73 -9.34 C:46 15.73 -12.12 C:48 16.93 -10.04 C:59 16.93 -11.43 1 11 1 2 11 1 14 3 -2 15 4 -2 5 6 1 5 10 2 6 14 1 7 8 1 7 12 1 8 13 1 12 9 -1 13 9 -1 10 11 1 10 15 1 12 14 1 13 15 1 14 15 1', 'C15H24', 204.161, 'B', 'ph59_795_12', 4247, '', '', '1', 1, NULL, NULL),
(17023, '(+)-(3R)-Petasitenepoxide', '(+)-(1R,2S,3R,5S,6R,7S)-2,7-Dimethyl-3-isopropyl-4-oxa-tetracyclo-[6.2.1.02.7.03.5.]-undecane', 'Terpenoids', 'Sesquiterpenoids', 'Petasitanes', '[CH3:13][CH:11]([CH3:12])[C@:3]14O[C@H:4]1[CH2:5][C@:6]3([CH3:15])[C@@H:7]2[CH2:8][CH2:9][C@@H:1]([CH2:10]2)[C@@:2]34[CH3:14]', 'CC(C)[C@]14O[C@H]1C[C@]3(C)[C@@H]2CC[C@@H](C2)[C@@]34C', '[CH3:18][CH:25]([CH3:20])[C@:78]14O[C@H:63]1[CH2:45][C@:49]3([CH3:21])[C@@H:50]2[CH2:21][CH2:22][C@@H:43]([CH2:33]2)[C@@:53]34[CH3:14]', '16 19 C:13 19.98 -13.47 C:12 17.71 -14.21 C:15 16.90 -8.66 C:14 16.90 -12.81 C:8 14.49 -10.05 C:9 14.49 -11.44 C:10 15.07 -10.70 C:5 18.20 -9.61 O 19.58 -12.02 C:11 18.62 -13.18 C:7 15.70 -9.35 C:1 15.70 -12.13 C:4 19.01 -10.75 C:6 16.90 -10.05 C:2 16.90 -11.44 C:3 18.20 -11.86 1 10 1 2 10 1 14 3 -2 15 4 -2 5 6 1 5 11 1 6 12 1 11 7 -1 12 7 -1 8 13 1 8 14 1 13 9 -2 16 9 -2 10 16 1 11 14 1 12 15 1 13 16 1 14 15 1 15 16 1', '16 19 C 19.98 -13.47 C 17.71 -14.21 C 16.90 -8.66 C 16.90 -12.81 C 14.49 -10.05 C 14.49 -11.44 C 15.07 -10.70 C 18.20 -9.61 O 19.58 -12.02 C 18.62 -13.18 C 15.70 -9.35 C 15.70 -12.13 C 19.01 -10.75 C 16.90 -10.05 C 16.90 -11.44 C 18.20 -11.86 1 10 1 2 10 1 14 3 -2 15 4 -2 5 6 1 5 11 1 6 12 1 11 7 -1 12 7 -1 8 13 1 8 14 1 13 9 -2 16 9 -2 10 16 1 11 14 1 12 15 1 13 16 1 14 15 1 15 16 1', '16 19 C:18 19.98 -13.47 C:20 17.71 -14.21 C:21 16.90 -8.66 C:14 16.90 -12.81 C:21 14.49 -10.05 C:22 14.49 -11.44 C:33 15.07 -10.70 C:45 18.20 -9.61 O 19.58 -12.02 C:25 18.62 -13.18 C:50 15.70 -9.35 C:43 15.70 -12.13 C:63 19.01 -10.75 C:49 16.90 -10.05 C:53 16.90 -11.44 C:78 18.20 -11.86 1 10 1 2 10 1 14 3 -2 15 4 -2 5 6 1 5 11 1 6 12 1 11 7 -1 12 7 -1 8 13 1 8 14 1 13 9 -2 16 9 -2 10 16 1 11 14 1 12 15 1 13 16 1 14 15 1 15 16 1', 'C15H24O', 220.16, 'C', 'ph59_795_27', 4247, '', '', '1', 1, NULL, NULL),
(17024, '(-)-Albene', '(-)-(1S,2S,6S,7R)-2,6-Dimethyltricyclo-[5.2.1.02.6]-dec-03-ene', 'Terpenoids', 'Sesquiterpenoids', 'Petasitanes', '[CH3:14][C@:2]12[CH:3]=[CH:4][CH2:5][C@@:6]1([CH3:15])[C@H:7]3[CH2:8][CH2:9][C@@H:1]2[CH2:10]3', 'C[C@]12C=CC[C@@]1(C)[C@H]3CC[C@@H]2C3', '[CH3:18][C@:56]12[CH:140]=[CH:128][CH2:52][C@@:47]1([CH3:21])[C@H:47]3[CH2:24][CH2:24][C@@H:50]2[CH2:34]3', '12 14 C:14 17.40 -13.49 C:15 17.40 -9.36 C:4 19.50 -11.39 C:3 18.70 -12.55 C:5 18.70 -10.30 C:9 15.00 -12.13 C:8 15.00 -10.74 C:10 15.58 -11.39 C:1 16.21 -12.82 C:7 16.21 -10.05 C:2 17.40 -12.13 C:6 17.40 -10.74 11 1 -1 12 2 -1 3 4 2 3 5 1 4 11 1 5 12 1 6 7 1 6 9 1 7 10 1 9 8 -2 10 8 -2 9 11 1 10 12 1 11 12 1', '12 14 C 17.40 -13.49 C 17.40 -9.36 C 19.50 -11.39 C 18.70 -12.55 C 18.70 -10.30 C 15.00 -12.13 C 15.00 -10.74 C 15.58 -11.39 C 16.21 -12.82 C 16.21 -10.05 C 17.40 -12.13 C 17.40 -10.74 11 1 -1 12 2 -1 3 4 2 3 5 1 4 11 1 5 12 1 6 7 1 6 9 1 7 10 1 9 8 -2 10 8 -2 9 11 1 10 12 1 11 12 1', '12 14 C:18 17.40 -13.49 C:21 17.40 -9.36 C:128 19.50 -11.39 C:140 18.70 -12.55 C:52 18.70 -10.30 C:24 15.00 -12.13 C:24 15.00 -10.74 C:34 15.58 -11.39 C:50 16.21 -12.82 C:47 16.21 -10.05 C:56 17.40 -12.13 C:47 17.40 -10.74 11 1 -1 12 2 -1 3 4 2 3 5 1 4 11 1 5 12 1 6 7 1 6 9 1 7 10 1 9 8 -2 10 8 -2 9 11 1 10 12 1 11 12 1', 'C12H18', 162.128, 'C', 'ph59_795_3', 4247, '', '', '1', 1, NULL, NULL),
(17025, '(-)-Albenone', '(-)-(1R,2S,6S,7S)-2,6-Dimethyltricyclo-[5.2.1.02.6]-dec-4-en-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Petasitenes', '[CH3:15][C@:6]12[CH:5]=[CH:4][C:3](=O)[C@@:2]1([CH3:14])[C@H:1]3[CH2:9][CH2:8][C@@H:7]2[CH2:10]3', 'C[C@]12C=CC(=O)[C@@]1(C)[C@H]3CC[C@@H]2C3', '[CH3:16][C@:54]12[CH:169]=[CH:134][C:214](=O)[C@@:53]1([CH3:14])[C@H:45]3[CH2:23][CH2:22][C@@H:44]2[CH2:34]3', '13 15 C:15 17.40 -9.14 C:14 17.40 -13.27 O 19.12 -13.66 C:4 19.50 -11.17 C:5 18.70 -10.08 C:8 15.00 -10.52 C:9 15.00 -11.91 C:10 15.58 -11.17 C:3 18.70 -12.33 C:7 16.21 -9.83 C:1 16.21 -12.60 C:6 17.40 -10.52 C:2 17.40 -11.91 12 1 -2 13 2 -2 3 9 2 4 5 2 4 9 1 5 12 1 6 7 1 6 10 1 7 11 1 10 8 -1 11 8 -1 9 13 1 10 12 1 11 13 1 12 13 1', '13 15 C 17.40 -9.14 C 17.40 -13.27 O 19.12 -13.66 C 19.50 -11.17 C 18.70 -10.08 C 15.00 -10.52 C 15.00 -11.91 C 15.58 -11.17 C 18.70 -12.33 C 16.21 -9.83 C 16.21 -12.60 C 17.40 -10.52 C 17.40 -11.91 12 1 -2 13 2 -2 3 9 2 4 5 2 4 9 1 5 12 1 6 7 1 6 10 1 7 11 1 10 8 -1 11 8 -1 9 13 1 10 12 1 11 13 1 12 13 1', '13 15 C:16 17.40 -9.14 C:14 17.40 -13.27 O 19.12 -13.66 C:134 19.50 -11.17 C:169 18.70 -10.08 C:22 15.00 -10.52 C:23 15.00 -11.91 C:34 15.58 -11.17 C:214 18.70 -12.33 C:44 16.21 -9.83 C:45 16.21 -12.60 C:54 17.40 -10.52 C:53 17.40 -11.91 12 1 -2 13 2 -2 3 9 2 4 5 2 4 9 1 5 12 1 6 7 1 6 10 1 7 11 1 10 8 -1 11 8 -1 9 13 1 10 12 1 11 13 1 12 13 1', 'C12H16O', 176.128, 'B', 'ph59_795_28', 4247, '', '', '1', 1, NULL, NULL),
(17026, '(-)-Albanone', '(-) - (1R,2S,6R,7S) - 2,6 -Dimethyltricyclo - [5.2.1.02.6] -decan-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Petasitanes', '[CH3:15][C@:6]12[CH2:5][CH2:4][C:3](=O)[C@@:2]1([CH3:14])[C@H:1]3[CH2:9][CH2:8][C@@H:7]2[CH2:10]3', 'C[C@]12CCC(=O)[C@@]1(C)[C@H]3CC[C@@H]2C3', '[CH3:21][C@:46]12[CH2:35][CH2:36][C:223](=O)[C@@:56]1([CH3:16])[C@H:46]3[CH2:24][CH2:23][C@@H:51]2[CH2:36]3', '13 15 C:15 17.40 -9.14 C:14 17.40 -13.27 O 19.12 -13.66 C:4 19.50 -11.17 C:8 15.00 -10.52 C:9 15.00 -11.91 C:5 18.70 -10.08 C:10 15.58 -11.17 C:3 18.70 -12.33 C:7 16.21 -9.83 C:1 16.21 -12.60 C:6 17.40 -10.52 C:2 17.40 -11.91 12 1 -2 13 2 -2 3 9 2 4 7 1 4 9 1 5 6 1 5 10 1 6 11 1 7 12 1 10 8 -1 11 8 -1 9 13 1 10 12 1 11 13 1 12 13 1', '13 15 C 17.40 -9.14 C 17.40 -13.27 O 19.12 -13.66 C 19.50 -11.17 C 15.00 -10.52 C 15.00 -11.91 C 18.70 -10.08 C 15.58 -11.17 C 18.70 -12.33 C 16.21 -9.83 C 16.21 -12.60 C 17.40 -10.52 C 17.40 -11.91 12 1 -2 13 2 -2 3 9 2 4 7 1 4 9 1 5 6 1 5 10 1 6 11 1 7 12 1 10 8 -1 11 8 -1 9 13 1 10 12 1 11 13 1 12 13 1', '13 15 C:21 17.40 -9.14 C:16 17.40 -13.27 O 19.12 -13.66 C:36 19.50 -11.17 C:23 15.00 -10.52 C:24 15.00 -11.91 C:35 18.70 -10.08 C:36 15.58 -11.17 C:223 18.70 -12.33 C:51 16.21 -9.83 C:46 16.21 -12.60 C:46 17.40 -10.52 C:56 17.40 -11.91 12 1 -2 13 2 -2 3 9 2 4 7 1 4 9 1 5 6 1 5 10 1 6 11 1 7 12 1 10 8 -1 11 8 -1 9 13 1 10 12 1 11 13 1 12 13 1', 'C12H18O', 178.128, 'B', 'ph59_795_29', 4247, '', '', '1', 1, NULL, NULL),
(17027, '(+)-(3S)-Petasitan-3-ol', '(+)-(1R,2S,3S,6R,7S)-2,6-Dimethyl-3-isopropyltricyclo-[5.2.1.0 2.6]-decan-3-ol', 'Terpenoids', 'Sesquiterpenoids', 'Petasitanes', '[CH3:13][CH:11]([CH3:12])[C@@:3]3(O)[CH2:4][CH2:5][C@:6]2([CH3:15])[C@@H:7]1[CH2:8][CH2:9][C@@H:1]([CH2:10]1)[C@@:2]23[CH3:14]', 'CC(C)[C@@]3(O)CC[C@]2(C)[C@@H]1CC[C@@H](C1)[C@@]23C', '[CH3:19][CH:33]([CH3:18])[C@@:89]3(O)[CH2:37][CH2:39][C@:53]2([CH3:21])[C@@H:46]1[CH2:23][CH2:25][C@@H:45]([CH2:38]1)[C@@:54]23[CH3:19]', '16 18 C:13 19.98 -13.47 C:12 17.71 -14.21 C:15 16.90 -8.66 C:14 16.90 -12.81 O 19.54 -12.29 C:8 14.50 -10.05 C:9 14.50 -11.44 C:10 15.08 -10.70 C:5 18.20 -9.61 C:4 19.01 -10.70 C:11 18.62 -13.17 C:7 15.70 -9.35 C:1 15.70 -12.13 C:6 16.90 -10.05 C:3 18.20 -11.86 C:2 16.90 -11.44 1 11 1 2 11 1 14 3 -2 16 4 -2 15 5 -1 6 7 1 6 12 1 7 13 1 12 8 -1 13 8 -1 9 10 1 9 14 1 10 15 1 15 11 -2 12 14 1 13 16 1 14 16 1 15 16 1', '16 18 C 19.98 -13.47 C 17.71 -14.21 C 16.90 -8.66 C 16.90 -12.81 O 19.54 -12.29 C 14.50 -10.05 C 14.50 -11.44 C 15.08 -10.70 C 18.20 -9.61 C 19.01 -10.70 C 18.62 -13.17 C 15.70 -9.35 C 15.70 -12.13 C 16.90 -10.05 C 18.20 -11.86 C 16.90 -11.44 1 11 1 2 11 1 14 3 -2 16 4 -2 15 5 -1 6 7 1 6 12 1 7 13 1 12 8 -1 13 8 -1 9 10 1 9 14 1 10 15 1 15 11 -2 12 14 1 13 16 1 14 16 1 15 16 1', '16 18 C:19 19.98 -13.47 C:18 17.71 -14.21 C:21 16.90 -8.66 C:19 16.90 -12.81 O 19.54 -12.29 C:23 14.50 -10.05 C:25 14.50 -11.44 C:38 15.08 -10.70 C:39 18.20 -9.61 C:37 19.01 -10.70 C:33 18.62 -13.17 C:46 15.70 -9.35 C:45 15.70 -12.13 C:53 16.90 -10.05 C:89 18.20 -11.86 C:54 16.90 -11.44 1 11 1 2 11 1 14 3 -2 16 4 -2 15 5 -1 6 7 1 6 12 1 7 13 1 12 8 -1 13 8 -1 9 10 1 9 14 1 10 15 1 15 11 -2 12 14 1 13 16 1 14 16 1 15 16 1', 'C15H26O', 222.16, 'B', 'ph59_795_30', 4247, '', '', '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
(17028, '(-)-Pethybrene', '(-)-(1S,2R,5S,8S)-7-methylen-2,5,8-trimethyltricyclo-[6.3.0.01.5]-undecane', 'Terpenoids', 'Sesquiterpenoids', 'Isocomanes', '[CH2:13]=[C:3]2[CH2:2][C@:1]1([CH3:12])[CH2:11][CH2:10][C@@H:9]([CH3:15])[C:8]13[CH2:7][CH2:6][CH2:5][C@@:4]23[CH3:14]', 'C=C2C[C@]1(C)CC[C@@H](C)C13CCC[C@@]23C', '[CH2:99]=[C:162]2[CH2:49][C@:46]1([CH3:25])[CH2:40][CH2:28][C@@H:37]([CH3:18])[C:62]13[CH2:21][CH2:30][CH2:44][C@@:49]23[CH3:20]', '15 17 C:13 20.09 -11.85 C:15 14.75 -9.40 C:12 16.54 -13.95 C:14 19.19 -10.27 C:6 16.54 -8.89 C:10 14.37 -11.85 C:5 17.87 -9.32 C:7 15.71 -10.02 C:11 15.20 -12.98 C:2 17.87 -12.98 C:3 18.69 -11.85 C:9 15.20 -10.72 C:1 16.54 -12.55 C:4 17.87 -10.72 C:8 16.54 -11.15 1 11 2 12 2 -1 13 3 -1 14 4 -2 5 7 1 5 8 1 6 9 1 6 12 1 7 14 1 8 15 1 9 13 1 10 11 1 10 13 1 11 14 1 12 15 1 13 15 1 14 15 1', '15 17 C 20.09 -11.85 C 14.75 -9.40 C 16.54 -13.95 C 19.19 -10.27 C 16.54 -8.89 C 14.37 -11.85 C 17.87 -9.32 C 15.71 -10.02 C 15.20 -12.98 C 17.87 -12.98 C 18.69 -11.85 C 15.20 -10.72 C 16.54 -12.55 C 17.87 -10.72 C 16.54 -11.15 1 11 2 12 2 -1 13 3 -1 14 4 -2 5 7 1 5 8 1 6 9 1 6 12 1 7 14 1 8 15 1 9 13 1 10 11 1 10 13 1 11 14 1 12 15 1 13 15 1 14 15 1', '15 17 C:99 20.09 -11.85 C:18 14.75 -9.40 C:25 16.54 -13.95 C:20 19.19 -10.27 C:30 16.54 -8.89 C:28 14.37 -11.85 C:44 17.87 -9.32 C:21 15.71 -10.02 C:40 15.20 -12.98 C:49 17.87 -12.98 C:162 18.69 -11.85 C:37 15.20 -10.72 C:46 16.54 -12.55 C:49 17.87 -10.72 C:62 16.54 -11.15 1 11 2 12 2 -1 13 3 -1 14 4 -2 5 7 1 5 8 1 6 9 1 6 12 1 7 14 1 8 15 1 9 13 1 10 11 1 10 13 1 11 14 1 12 15 1 13 15 1 14 15 1', 'C15H24', 204.161, 'B', 'ph59_795_9', 4247, '', '', '1', 1, NULL, NULL),
(17029, '(-)-Trifara-9,4-diene', '', 'Terpenoids', 'Sesquiterpenoids', 'Trifaranes', '[CH2:15]=[CH:14][C@@:3]1([CH3:13])[CH2:2][CH2:1][C@:8]2([CH3:11])[C:9](=[CH2:10])[CH:4]1[CH2:5][CH2:6][C@H:7]2[CH3:12]', 'C=C[C@@]1(C)CC[C@]2(C)C(=C)C1CC[C@H]2C', '[CH2:111]=[CH:150][C@@:43]1([CH3:28])[CH2:33][CH2:39][C@:41]2([CH3:26])[C:153](=[CH2:107])[CH:52]1[CH2:26][CH2:30][C@H:42]2[CH3:18]', '15 16 C:15 18.06 -14.88 C:10 17.59 -11.54 C:12 15.87 -7.99 C:13 19.03 -13.01 C:11 18.41 -8.06 C:14 17.21 -13.79 C:6 15.48 -10.21 C:5 15.48 -11.54 C:2 18.66 -11.54 C:1 18.66 -10.21 C:9 16.57 -10.79 C:7 16.42 -9.30 C:4 16.42 -12.46 C:3 17.73 -12.46 C:8 17.73 -9.30 1 6 2 2 11 2 12 3 -1 14 4 -1 15 5 -1 14 6 -2 7 8 1 7 12 1 8 13 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', '15 16 C 18.06 -14.88 C 17.59 -11.54 C 15.87 -7.99 C 19.03 -13.01 C 18.41 -8.06 C 17.21 -13.79 C 15.48 -10.21 C 15.48 -11.54 C 18.66 -11.54 C 18.66 -10.21 C 16.57 -10.79 C 16.42 -9.30 C 16.42 -12.46 C 17.73 -12.46 C 17.73 -9.30 1 6 2 2 11 2 12 3 -1 14 4 -1 15 5 -1 14 6 -2 7 8 1 7 12 1 8 13 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', '15 16 C:111 18.06 -14.88 C:107 17.59 -11.54 C:18 15.87 -7.99 C:28 19.03 -13.01 C:26 18.41 -8.06 C:150 17.21 -13.79 C:30 15.48 -10.21 C:26 15.48 -11.54 C:33 18.66 -11.54 C:39 18.66 -10.21 C:153 16.57 -10.79 C:42 16.42 -9.30 C:52 16.42 -12.46 C:43 17.73 -12.46 C:41 17.73 -9.30 1 6 2 2 11 2 12 3 -1 14 4 -1 15 5 -1 14 6 -2 7 8 1 7 12 1 8 13 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', 'C15H24', 204.161, 'B', 'ph57_499_6', 4248, '', '', '1', 1, NULL, NULL),
(17030, '(-)-3,7-Di-epi-trifara-9,14-diene', '', 'Terpenoids', 'Sesquiterpenoids', 'Trifaranes', '[CH2:15]=[CH:14][C@:3]1([CH3:13])[CH2:2][CH2:1][C@:8]2([CH3:11])[C:9](=[CH2:10])[CH:4]1[CH2:5][CH2:6][C@@H:7]2[CH3:12]', 'C=C[C@]1(C)CC[C@]2(C)C(=C)C1CC[C@@H]2C', '[CH2:110]=[CH:149][C@:42]1([CH3:26])[CH2:35][CH2:32][C@:40]2([CH3:26])[C:159](=[CH2:105])[CH:52]1[CH2:31][CH2:32][C@@H:44]2[CH3:17]', '15 16 C:15 18.06 -14.88 C:10 17.59 -11.54 C:12 15.87 -7.99 C:13 19.03 -13.01 C:11 18.41 -8.06 C:14 17.21 -13.79 C:6 15.48 -10.21 C:5 15.48 -11.54 C:2 18.66 -11.54 C:1 18.66 -10.21 C:9 16.57 -10.79 C:7 16.42 -9.30 C:4 16.42 -12.46 C:3 17.73 -12.46 C:8 17.73 -9.30 1 6 2 2 11 2 12 3 -2 14 4 -2 15 5 -1 14 6 -1 7 8 1 7 12 1 8 13 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', '15 16 C 18.06 -14.88 C 17.59 -11.54 C 15.87 -7.99 C 19.03 -13.01 C 18.41 -8.06 C 17.21 -13.79 C 15.48 -10.21 C 15.48 -11.54 C 18.66 -11.54 C 18.66 -10.21 C 16.57 -10.79 C 16.42 -9.30 C 16.42 -12.46 C 17.73 -12.46 C 17.73 -9.30 1 6 2 2 11 2 12 3 -2 14 4 -2 15 5 -1 14 6 -1 7 8 1 7 12 1 8 13 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', '15 16 C:110 18.06 -14.88 C:105 17.59 -11.54 C:17 15.87 -7.99 C:26 19.03 -13.01 C:26 18.41 -8.06 C:149 17.21 -13.79 C:32 15.48 -10.21 C:31 15.48 -11.54 C:35 18.66 -11.54 C:32 18.66 -10.21 C:159 16.57 -10.79 C:44 16.42 -9.30 C:52 16.42 -12.46 C:42 17.73 -12.46 C:40 17.73 -9.30 1 6 2 2 11 2 12 3 -2 14 4 -2 15 5 -1 14 6 -1 7 8 1 7 12 1 8 13 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', 'C15H24', 204.161, 'B', 'ph57_499_7', 4248, '', '', '1', 1, NULL, NULL),
(17031, '(+)-Sandvicene', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:1]12[CH2:10][CH2:9][C@:8]([CH3:13])([CH:14]=[CH2:15])[CH2:7][CH:6]=[C:5]1[CH2:4][CH2:3][C@@:2]2([CH3:12])[CH3:11]', '[H][C@@]12CC[C@](C)(C=C)CC=C1CC[C@@]2(C)C', '[H][C@@:48]12[CH2:25][CH2:40][C@:39]([CH3:32])([CH:148]=[CH2:112])[CH2:49][CH:121]=[C:138]1[CH2:25][CH2:37][C@@:32]2([CH3:30])[CH3:25]', '16 17 H 16.30 -9.92 C:15 20.65 -13.79 C:13 20.65 -10.94 C:12 13.88 -9.54 C:11 15.24 -9.11 C:14 20.65 -12.36 C:6 17.42 -13.25 C:7 18.80 -12.93 C:4 14.94 -12.80 C:3 14.11 -11.65 C:9 18.80 -10.37 C:10 17.42 -10.05 C:5 16.30 -12.36 C:8 19.42 -11.65 C:2 14.94 -10.50 C:1 16.30 -10.94 16 1 -1 2 6 2 14 3 -1 15 4 -2 15 5 -1 14 6 -2 7 8 1 7 13 2 8 14 1 9 10 1 9 13 1 10 15 1 11 12 1 11 14 1 12 16 1 13 16 1 15 16 1', '16 17 H 16.30 -9.92 C 20.65 -13.79 C 20.65 -10.94 C 13.88 -9.54 C 15.24 -9.11 C 20.65 -12.36 C 17.42 -13.25 C 18.80 -12.93 C 14.94 -12.80 C 14.11 -11.65 C 18.80 -10.37 C 17.42 -10.05 C 16.30 -12.36 C 19.42 -11.65 C 14.94 -10.50 C 16.30 -10.94 16 1 -1 2 6 2 14 3 -1 15 4 -2 15 5 -1 14 6 -2 7 8 1 7 13 2 8 14 1 9 10 1 9 13 1 10 15 1 11 12 1 11 14 1 12 16 1 13 16 1 15 16 1', '16 17 H 16.30 -9.92 C:112 20.65 -13.79 C:32 20.65 -10.94 C:30 13.88 -9.54 C:25 15.24 -9.11 C:148 20.65 -12.36 C:121 17.42 -13.25 C:49 18.80 -12.93 C:25 14.94 -12.80 C:37 14.11 -11.65 C:40 18.80 -10.37 C:25 17.42 -10.05 C:138 16.30 -12.36 C:39 19.42 -11.65 C:32 14.94 -10.50 C:48 16.30 -10.94 16 1 -1 2 6 2 14 3 -1 15 4 -2 15 5 -1 14 6 -2 7 8 1 7 13 2 8 14 1 9 10 1 9 13 1 10 15 1 11 12 1 11 14 1 12 16 1 13 16 1 15 16 1', 'C15H24', 204.168, 'B', 'ph57_499_8', 4248, '', '', '1', 1, NULL, NULL),
(17032, '(+)-Neotrifaradiene', '', 'Terpenoids', 'Sesquiterpenoids', 'Trifaranes', '[CH2:11]=[CH:10][C@@:5]2([CH3:13])[CH2:6][CH2:7][C@:8]1([CH3:12])[C:9](=[CH:3][CH2:2][C@H:1]1[CH3:14])[C@@H:4]2[CH3:15]', 'C=C[C@@]2(C)CC[C@]1(C)C(=CC[C@H]1C)[C@@H]2C', '[CH2:112]=[CH:148][C@@:40]2([CH3:27])[CH2:31][CH2:36][C@:46]1([CH3:20])[C:155](=[CH:123][CH2:38][C@H:49]1[CH3:14])[C@@H:41]2[CH3:19]', '15 16 C:11 20.57 -13.57 C:14 14.39 -8.76 C:15 17.31 -14.05 C:13 19.95 -11.94 C:12 16.12 -9.14 C:10 19.23 -13.18 C:3 14.79 -12.36 C:2 13.97 -11.22 C:6 18.52 -10.54 C:7 17.31 -9.85 C:9 16.12 -11.94 C:1 14.79 -10.09 C:4 17.31 -12.65 C:5 18.52 -11.94 C:8 16.12 -10.54 1 6 2 12 2 -1 13 3 -1 14 4 -1 15 5 -1 14 6 -2 7 8 1 7 11 2 8 12 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', '15 16 C 20.57 -13.57 C 14.39 -8.76 C 17.31 -14.05 C 19.95 -11.94 C 16.12 -9.14 C 19.23 -13.18 C 14.79 -12.36 C 13.97 -11.22 C 18.52 -10.54 C 17.31 -9.85 C 16.12 -11.94 C 14.79 -10.09 C 17.31 -12.65 C 18.52 -11.94 C 16.12 -10.54 1 6 2 12 2 -1 13 3 -1 14 4 -1 15 5 -1 14 6 -2 7 8 1 7 11 2 8 12 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', '15 16 C:112 20.57 -13.57 C:14 14.39 -8.76 C:19 17.31 -14.05 C:27 19.95 -11.94 C:20 16.12 -9.14 C:148 19.23 -13.18 C:123 14.79 -12.36 C:38 13.97 -11.22 C:31 18.52 -10.54 C:36 17.31 -9.85 C:155 16.12 -11.94 C:49 14.79 -10.09 C:41 17.31 -12.65 C:40 18.52 -11.94 C:46 16.12 -10.54 1 6 2 12 2 -1 13 3 -1 14 4 -1 15 5 -1 14 6 -2 7 8 1 7 11 2 8 12 1 9 10 1 9 14 1 10 15 1 11 13 1 11 15 1 12 15 1 13 14 1', 'C15H24', 204.161, 'B', 'ph57_499_9', 4248, '', '', '1', 1, NULL, NULL),
(17033, '1,13-Dihydroxyherbertene', '', 'Terpenoids', 'Sesquiterpenoids', 'Herbertanes', '[CH3:12][c:4]2[cH:3][cH:2][c:1](O)[c:6]([C@@:7]1([CH2:13]O)[CH2:8][CH2:9][CH2:10][C@:11]1([CH3:15])[CH3:14])[cH:5]2', 'Cc2ccc(O)c([C@@]1(CO)CCC[C@]1(C)C)c2', '[CH3:21][c:129]2[cH:128][cH:117][c:153](O)[c:129]([C@@:57]1([CH2:69]O)[CH2:36][CH2:21][CH2:42][C@:45]1([CH3:27])[CH3:25])[cH:131]2', '17 18 C:12 13.73 -11.19 C:15 20.79 -12.81 C:14 19.43 -13.10 O 17.91 -8.86 O 18.59 -13.99 C:3 14.95 -13.29 C:2 16.16 -13.99 C:5 16.16 -11.19 C:13 17.57 -10.22 C:9 20.09 -9.51 C:10 20.79 -10.72 C:8 18.73 -9.80 C:4 14.95 -11.89 C:1 17.37 -13.29 C:6 17.37 -11.89 C:11 19.86 -11.76 C:7 18.59 -11.19 1 13 1 16 2 -1 16 3 -2 4 9 1 5 14 1 6 7 1 6 13 2 7 14 2 8 13 1 8 15 2 17 9 -2 10 11 1 10 12 1 11 16 1 12 17 1 14 15 1 15 17 1 16 17 1', '17 18 C 13.73 -11.19 C 20.79 -12.81 C 19.43 -13.10 O 17.91 -8.86 O 18.59 -13.99 C 14.95 -13.29 C 16.16 -13.99 C 16.16 -11.19 C 17.57 -10.22 C 20.09 -9.51 C 20.79 -10.72 C 18.73 -9.80 C 14.95 -11.89 C 17.37 -13.29 C 17.37 -11.89 C 19.86 -11.76 C 18.59 -11.19 1 13 1 16 2 -1 16 3 -2 4 9 1 5 14 1 6 7 1 6 13 2 7 14 2 8 13 1 8 15 2 17 9 -2 10 11 1 10 12 1 11 16 1 12 17 1 14 15 1 15 17 1 16 17 1', '17 18 C:21 13.73 -11.19 C:27 20.79 -12.81 C:25 19.43 -13.10 O 17.91 -8.86 O 18.59 -13.99 C:128 14.95 -13.29 C:117 16.16 -13.99 C:131 16.16 -11.19 C:69 17.57 -10.22 C:21 20.09 -9.51 C:42 20.79 -10.72 C:36 18.73 -9.80 C:129 14.95 -11.89 C:153 17.37 -13.29 C:129 17.37 -11.89 C:45 19.86 -11.76 C:57 18.59 -11.19 1 13 1 16 2 -1 16 3 -2 4 9 1 5 14 1 6 7 1 6 13 2 7 14 2 8 13 1 8 15 2 17 9 -2 10 11 1 10 12 1 11 16 1 12 17 1 14 15 1 15 17 1 16 17 1', 'C15H22O2', 234.159, 'C', 'ph55_247_4', 4249, '', '', '1', 1, NULL, NULL),
(17034, '12-Methoxyherbertene-1,2-diol', '', 'Terpenoids', 'Sesquiterpenoids', 'Herbertanes', '[CH3:12001]O[CH2:12][c:4]2[cH:3][c:2](O)[c:1](O)[c:6]([C@@:7]1([CH3:13])[CH2:8][CH2:9][CH2:10][C@@:11]1([CH3:14])[CH3:15])[cH:5]2', 'COCc2cc(O)c(O)c([C@@]1(C)CCC[C@@]1(C)C)c2', '[CH3:58]O[CH2:75][c:127]2[cH:113][c:144](O)[c:144](O)[c:133]([C@@:51]1([CH3:23])[CH2:39][CH2:20][CH2:41][C@@:45]1([CH3:26])[CH3:27])[cH:122]2', '19 20 C:12001 13.08 -8.26 C:14 19.99 -12.27 C:15 21.37 -11.98 C:13 18.13 -9.39 O 16.73 -14.55 O 19.15 -13.15 C:3 15.52 -12.46 C:5 16.73 -10.35 C:9 20.67 -8.68 C:10 21.37 -9.88 C:8 19.29 -8.96 C:12 14.30 -10.35 O 14.30 -8.96 C:4 15.52 -11.06 C:2 16.73 -13.15 C:1 17.93 -12.46 C:6 17.93 -11.06 C:11 20.42 -10.93 C:7 19.15 -10.35 1 13 1 18 2 -2 18 3 -1 19 4 -2 5 15 1 6 16 1 7 14 2 7 15 1 8 14 1 8 17 2 9 10 1 9 11 1 10 18 1 11 19 1 12 13 1 12 14 1 15 16 2 16 17 1 17 19 1 18 19 1', '19 20 C 13.08 -8.26 C 19.99 -12.27 C 21.37 -11.98 C 18.13 -9.39 O 16.73 -14.55 O 19.15 -13.15 C 15.52 -12.46 C 16.73 -10.35 C 20.67 -8.68 C 21.37 -9.88 C 19.29 -8.96 C 14.30 -10.35 O 14.30 -8.96 C 15.52 -11.06 C 16.73 -13.15 C 17.93 -12.46 C 17.93 -11.06 C 20.42 -10.93 C 19.15 -10.35 1 13 1 18 2 -2 18 3 -1 19 4 -2 5 15 1 6 16 1 7 14 2 7 15 1 8 14 1 8 17 2 9 10 1 9 11 1 10 18 1 11 19 1 12 13 1 12 14 1 15 16 2 16 17 1 17 19 1 18 19 1', '19 20 C:58 13.08 -8.26 C:26 19.99 -12.27 C:27 21.37 -11.98 C:23 18.13 -9.39 O 16.73 -14.55 O 19.15 -13.15 C:113 15.52 -12.46 C:122 16.73 -10.35 C:20 20.67 -8.68 C:41 21.37 -9.88 C:39 19.29 -8.96 C:75 14.30 -10.35 O 14.30 -8.96 C:127 15.52 -11.06 C:144 16.73 -13.15 C:144 17.93 -12.46 C:133 17.93 -11.06 C:45 20.42 -10.93 C:51 19.15 -10.35 1 13 1 18 2 -2 18 3 -1 19 4 -2 5 15 1 6 16 1 7 14 2 7 15 1 8 14 1 8 17 2 9 10 1 9 11 1 10 18 1 11 19 1 12 13 1 12 14 1 15 16 2 16 17 1 17 19 1 18 19 1', 'C16H24O3', 264.169, 'C', 'ph55_247_7', 4249, '', '', '1', 1, NULL, NULL),
(17035, 'Herbertenone A', '', 'Terpenoids', 'Sesquiterpenoids', 'Herbertanes', '[CH3:12][C@:4]2(O)[CH:3]=[CH:2][C:1](=O)[C:6]([C@@:7]1([CH3:13])[CH2:8][CH2:9][CH2:10][C@:11]1([CH3:15])[CH3:14])=[CH:5]2', 'C[C@]2(O)C=CC(=O)C([C@@]1(C)CCC[C@]1(C)C)=C2', '[CH3:28][C@:68]2(O)[CH:149]=[CH:129][C:186](=O)[C:143]([C@@:50]1([CH3:22])[CH2:39][CH2:20][CH2:42][C@:44]1([CH3:28])[CH3:26])=[CH:148]2', '17 18 C:12 14.62 -10.24 C:15 20.86 -12.50 C:14 19.48 -12.79 C:13 17.61 -9.92 O 18.61 -13.68 O 13.64 -11.96 C:2 16.20 -13.68 C:3 14.99 -12.98 C:5 16.20 -10.88 C:9 20.16 -9.21 C:10 20.86 -10.41 C:8 18.78 -9.49 C:1 17.41 -12.98 C:6 17.41 -11.59 C:4 14.99 -11.59 C:11 19.91 -11.46 C:7 18.61 -10.88 15 1 -1 16 2 -1 16 3 -2 17 4 -2 5 13 2 15 6 -2 7 8 2 7 13 1 8 15 1 9 14 2 9 15 1 10 11 1 10 12 1 11 16 1 12 17 1 13 14 1 14 17 1 16 17 1', '17 18 C 14.62 -10.24 C 20.86 -12.50 C 19.48 -12.79 C 17.61 -9.92 O 18.61 -13.68 O 13.64 -11.96 C 16.20 -13.68 C 14.99 -12.98 C 16.20 -10.88 C 20.16 -9.21 C 20.86 -10.41 C 18.78 -9.49 C 17.41 -12.98 C 17.41 -11.59 C 14.99 -11.59 C 19.91 -11.46 C 18.61 -10.88 15 1 -1 16 2 -1 16 3 -2 17 4 -2 5 13 2 15 6 -2 7 8 2 7 13 1 8 15 1 9 14 2 9 15 1 10 11 1 10 12 1 11 16 1 12 17 1 13 14 1 14 17 1 16 17 1', '17 18 C:28 14.62 -10.24 C:28 20.86 -12.50 C:26 19.48 -12.79 C:22 17.61 -9.92 O 18.61 -13.68 O 13.64 -11.96 C:129 16.20 -13.68 C:149 14.99 -12.98 C:148 16.20 -10.88 C:20 20.16 -9.21 C:42 20.86 -10.41 C:39 18.78 -9.49 C:186 17.41 -12.98 C:143 17.41 -11.59 C:68 14.99 -11.59 C:44 19.91 -11.46 C:50 18.61 -10.88 15 1 -1 16 2 -1 16 3 -2 17 4 -2 5 13 2 15 6 -2 7 8 2 7 13 1 8 15 1 9 14 2 9 15 1 10 11 1 10 12 1 11 16 1 12 17 1 13 14 1 14 17 1 16 17 1', 'C15H22O2', 234.159, 'C', 'ph55_247_10', 4249, '', '', '1', 1, NULL, NULL),
(17036, '(+)-10β(H)-Muurola-3,7(11)-dien-1-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Muurolanes', '[H][C@:6]12[CH2:5][C:4]([CH3:14])=[CH:3][CH2:2][C@@:1]1(O)[C@H:10]([CH3:15])[CH2:9][CH2:8][C:7]2=[C:11]([CH3:12])[CH3:13]', '[H][C@]12CC(C)=CC[C@@]1(O)[C@H](C)CCC2=C(C)C', '[H][C@:44]12[CH2:34][C:133]([CH3:23])=[CH:119][CH2:35][C@@:73]1(O)[C@H:31]([CH3:15])[CH2:31][CH2:24][C:130]2=[C:127]([CH3:20])[CH3:21]', '17 18 H 17.87 -12.81 C:12 17.87 -14.65 C:13 20.33 -14.65 C:14 14.17 -12.51 C:15 19.10 -8.23 O 17.87 -8.98 C:3 15.40 -10.37 C:2 16.64 -9.66 C:8 20.33 -11.79 C:9 20.33 -10.37 C:5 16.64 -12.51 C:11 19.10 -13.93 C:4 15.40 -11.79 C:7 19.10 -12.51 C:10 19.10 -9.66 C:6 17.87 -11.79 C:1 17.87 -10.37 16 1 -2 2 12 1 3 12 1 4 13 1 15 5 -2 17 6 -2 7 8 1 7 13 2 8 17 1 9 10 1 9 14 1 10 15 1 11 13 1 11 16 1 12 14 2 14 16 1 15 17 1 16 17 1', '17 18 H 17.87 -12.81 C 17.87 -14.65 C 20.33 -14.65 C 14.17 -12.51 C 19.10 -8.23 O 17.87 -8.98 C 15.40 -10.37 C 16.64 -9.66 C 20.33 -11.79 C 20.33 -10.37 C 16.64 -12.51 C 19.10 -13.93 C 15.40 -11.79 C 19.10 -12.51 C 19.10 -9.66 C 17.87 -11.79 C 17.87 -10.37 16 1 -2 2 12 1 3 12 1 4 13 1 15 5 -2 17 6 -2 7 8 1 7 13 2 8 17 1 9 10 1 9 14 1 10 15 1 11 13 1 11 16 1 12 14 2 14 16 1 15 17 1 16 17 1', '17 18 H 17.87 -12.81 C:20 17.87 -14.65 C:21 20.33 -14.65 C:23 14.17 -12.51 C:15 19.10 -8.23 O 17.87 -8.98 C:119 15.40 -10.37 C:35 16.64 -9.66 C:24 20.33 -11.79 C:31 20.33 -10.37 C:34 16.64 -12.51 C:127 19.10 -13.93 C:133 15.40 -11.79 C:130 19.10 -12.51 C:31 19.10 -9.66 C:44 17.87 -11.79 C:73 17.87 -10.37 16 1 -2 2 12 1 3 12 1 4 13 1 15 5 -2 17 6 -2 7 8 1 7 13 2 8 17 1 9 10 1 9 14 1 10 15 1 11 13 1 11 16 1 12 14 2 14 16 1 15 17 1 16 17 1', 'C15H24O', 220.168, 'C', 'ph52_695_1', 4250, '', '', '1', 1, NULL, NULL),
(17037, '(-)-α-Alasken-6β-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Acoranes', '[CH3:13][C:11]([CH3:12])=[C:7]1[CH2:8][CH2:9][C@@H:10]([CH3:14])[C@:1]12[CH2:2][CH:3]=[C:4]([CH3:15])[CH2:5][C@H:6]2O', 'CC(C)=C1CC[C@@H](C)[C@]12CC=C(C)C[C@H]2O', '[CH3:23][C:124]([CH3:19])=[C:137]1[CH2:31][CH2:31][C@@H:39]([CH3:18])[C@:54]12[CH2:37][CH:120]=[C:133]([CH3:25])[CH2:36][C@H:72]2O', '16 17 C:13 20.52 -13.54 C:12 18.14 -14.04 C:15 13.96 -13.26 C:14 16.71 -8.84 O 15.83 -9.17 C:3 16.39 -13.26 C:8 19.82 -10.69 C:2 17.59 -12.55 C:9 19.12 -9.48 C:5 15.18 -11.17 C:11 19.18 -13.10 C:4 15.18 -12.55 C:7 18.88 -11.73 C:10 17.74 -9.77 C:6 16.39 -10.46 C:1 17.59 -11.17 1 11 1 2 11 1 3 12 1 14 4 -2 15 5 -1 6 8 1 6 12 2 7 9 1 7 13 1 16 8 -1 9 14 1 10 12 1 10 15 1 11 13 2 13 16 1 14 16 1 16 15 -2', '16 17 C 20.52 -13.54 C 18.14 -14.04 C 13.96 -13.26 C 16.71 -8.84 O 15.83 -9.17 C 16.39 -13.26 C 19.82 -10.69 C 17.59 -12.55 C 19.12 -9.48 C 15.18 -11.17 C 19.18 -13.10 C 15.18 -12.55 C 18.88 -11.73 C 17.74 -9.77 C 16.39 -10.46 C 17.59 -11.17 1 11 1 2 11 1 3 12 1 14 4 -2 15 5 -1 6 8 1 6 12 2 7 9 1 7 13 1 16 8 -1 9 14 1 10 12 1 10 15 1 11 13 2 13 16 1 14 16 1 16 15 -2', '16 17 C:23 20.52 -13.54 C:19 18.14 -14.04 C:25 13.96 -13.26 C:18 16.71 -8.84 O 15.83 -9.17 C:120 16.39 -13.26 C:31 19.82 -10.69 C:37 17.59 -12.55 C:31 19.12 -9.48 C:36 15.18 -11.17 C:124 19.18 -13.10 C:133 15.18 -12.55 C:137 18.88 -11.73 C:39 17.74 -9.77 C:72 16.39 -10.46 C:54 17.59 -11.17 1 11 1 2 11 1 3 12 1 14 4 -2 15 5 -1 6 8 1 6 12 2 7 9 1 7 13 1 16 8 -1 9 14 1 10 12 1 10 15 1 11 13 2 13 16 1 14 16 1 16 15 -2', 'C15H24O', 220.16, 'C', 'ph52_695_7', 4250, '', '', '1', 1, NULL, NULL),
(17038, '(-)-α-Alaskene', '', 'Terpenoids', 'Sesquiterpenoids', 'Acoranes', '[CH3:12][C:11]([CH3:13])=[C:7]1[CH2:8][CH2:9][C@@H:10]([CH3:14])[C@:1]12[CH2:2][CH:3]=[C:4]([CH3:15])[CH2:5][CH2:6]2', 'CC(C)=C1CC[C@@H](C)[C@]12CC=C(C)CC2', '[CH3:20][C:123]([CH3:24])=[C:141]1[CH2:30][CH2:30][C@@H:41]([CH3:16])[C@:47]12[CH2:35][CH:121]=[C:134]([CH3:24])[CH2:29][CH2:28]2', '15 16 C:12 18.16 -14.04 C:13 20.54 -13.54 C:15 13.96 -13.26 C:14 16.73 -8.85 C:3 16.41 -13.26 C:8 19.84 -10.70 C:5 15.18 -11.18 C:2 17.61 -12.55 C:9 19.14 -9.49 C:6 16.41 -10.47 C:11 19.20 -13.10 C:4 15.18 -12.55 C:7 18.90 -11.73 C:10 17.76 -9.78 C:1 17.61 -11.18 1 11 1 2 11 1 3 12 1 14 4 -2 5 8 1 5 12 2 6 9 1 6 13 1 7 10 1 7 12 1 15 8 -1 9 14 1 15 10 -2 11 13 2 13 15 1 14 15 1', '15 16 C 18.16 -14.04 C 20.54 -13.54 C 13.96 -13.26 C 16.73 -8.85 C 16.41 -13.26 C 19.84 -10.70 C 15.18 -11.18 C 17.61 -12.55 C 19.14 -9.49 C 16.41 -10.47 C 19.20 -13.10 C 15.18 -12.55 C 18.90 -11.73 C 17.76 -9.78 C 17.61 -11.18 1 11 1 2 11 1 3 12 1 14 4 -2 5 8 1 5 12 2 6 9 1 6 13 1 7 10 1 7 12 1 15 8 -1 9 14 1 15 10 -2 11 13 2 13 15 1 14 15 1', '15 16 C:20 18.16 -14.04 C:24 20.54 -13.54 C:24 13.96 -13.26 C:16 16.73 -8.85 C:121 16.41 -13.26 C:30 19.84 -10.70 C:29 15.18 -11.18 C:35 17.61 -12.55 C:30 19.14 -9.49 C:28 16.41 -10.47 C:123 19.20 -13.10 C:134 15.18 -12.55 C:141 18.90 -11.73 C:41 17.76 -9.78 C:47 17.61 -11.18 1 11 1 2 11 1 3 12 1 14 4 -2 5 8 1 5 12 2 6 9 1 6 13 1 7 10 1 7 12 1 15 8 -1 9 14 1 15 10 -2 11 13 2 13 15 1 14 15 1', 'C15H24', 204.161, 'C', 'ph52_695_8', 4250, '', '', '1', 1, NULL, NULL),
(17039, '(-)-α-Alasken-8-one', '', 'Terpenoids', 'Sesquiterpenoids', 'Acoranes', '[CH3:13][C:11]([CH3:12])=[C:7]1[C:8](=O)[CH2:9][C@@H:10]([CH3:14])[C@:1]12[CH2:2][CH:3]=[C:4]([CH3:15])[CH2:5][CH2:6]2', 'CC(C)=C1C(=O)C[C@@H](C)[C@]12CC=C(C)CC2', '[CH3:24][C:149]([CH3:24])=[C:138]1[C:209](=O)[CH2:46][C@@H:34]([CH3:17])[C@:46]12[CH2:34][CH:120]=[C:135]([CH3:23])[CH2:28][CH2:28]2', '16 17 C:13 20.21 -13.54 C:12 17.82 -14.04 C:15 13.63 -13.26 C:14 16.39 -8.85 O 20.90 -10.84 C:3 16.07 -13.26 C:5 14.85 -11.18 C:2 17.27 -12.55 C:6 16.07 -10.47 C:9 18.80 -9.49 C:11 18.86 -13.10 C:4 14.85 -12.55 C:8 19.50 -10.70 C:7 18.56 -11.73 C:10 17.42 -9.78 C:1 17.27 -11.18 1 11 1 2 11 1 3 12 1 15 4 -2 5 13 2 6 8 1 6 12 2 7 9 1 7 12 1 16 8 -1 16 9 -2 10 13 1 10 15 1 11 14 2 13 14 1 14 16 1 15 16 1', '16 17 C 20.21 -13.54 C 17.82 -14.04 C 13.63 -13.26 C 16.39 -8.85 O 20.90 -10.84 C 16.07 -13.26 C 14.85 -11.18 C 17.27 -12.55 C 16.07 -10.47 C 18.80 -9.49 C 18.86 -13.10 C 14.85 -12.55 C 19.50 -10.70 C 18.56 -11.73 C 17.42 -9.78 C 17.27 -11.18 1 11 1 2 11 1 3 12 1 15 4 -2 5 13 2 6 8 1 6 12 2 7 9 1 7 12 1 16 8 -1 16 9 -2 10 13 1 10 15 1 11 14 2 13 14 1 14 16 1 15 16 1', '16 17 C:24 20.21 -13.54 C:24 17.82 -14.04 C:23 13.63 -13.26 C:17 16.39 -8.85 O 20.90 -10.84 C:120 16.07 -13.26 C:28 14.85 -11.18 C:34 17.27 -12.55 C:28 16.07 -10.47 C:46 18.80 -9.49 C:149 18.86 -13.10 C:135 14.85 -12.55 C:209 19.50 -10.70 C:138 18.56 -11.73 C:34 17.42 -9.78 C:46 17.27 -11.18 1 11 1 2 11 1 3 12 1 15 4 -2 5 13 2 6 8 1 6 12 2 7 9 1 7 12 1 16 8 -1 16 9 -2 10 13 1 10 15 1 11 14 2 13 14 1 14 16 1 15 16 1', 'C15H22O', 218.16, 'C', 'ph52_695_10', 4250, '', '', '1', 1, NULL, NULL),
(17040, '(-)-α-Alasken-8-one', '', 'Terpenoids', 'Sesquiterpenoids', 'Acoranes', '[CH3:13][C:11]([CH3:12])=[C:7]1[C:8](=O)[CH2:9][C@@H:10]([CH3:14])[C@:1]12[CH2:2][CH:3]=[C:4]([CH3:15])[CH2:5][CH2:6]2', 'CC(C)=C1C(=O)C[C@@H](C)[C@]12CC=C(C)CC2', '[CH3:24][C:148]([CH3:24])=[C:138]1[C:206](=O)[CH2:46][C@@H:34]([CH3:17])[C@:46]12[CH2:35][CH:120]=[C:134]([CH3:23])[CH2:28][CH2:28]2', '16 17 C:13 20.21 -13.54 C:12 17.82 -14.04 C:15 13.63 -13.26 C:14 16.39 -8.85 O 20.90 -10.84 C:3 16.07 -13.26 C:5 14.85 -11.18 C:2 17.27 -12.55 C:6 16.07 -10.47 C:9 18.80 -9.49 C:11 18.86 -13.10 C:4 14.85 -12.55 C:8 19.50 -10.70 C:7 18.56 -11.73 C:10 17.42 -9.78 C:1 17.27 -11.18 1 11 1 2 11 1 3 12 1 15 4 -2 5 13 2 6 8 1 6 12 2 7 9 1 7 12 1 16 8 -1 16 9 -2 10 13 1 10 15 1 11 14 2 13 14 1 14 16 1 15 16 1', '16 17 C 20.21 -13.54 C 17.82 -14.04 C 13.63 -13.26 C 16.39 -8.85 O 20.90 -10.84 C 16.07 -13.26 C 14.85 -11.18 C 17.27 -12.55 C 16.07 -10.47 C 18.80 -9.49 C 18.86 -13.10 C 14.85 -12.55 C 19.50 -10.70 C 18.56 -11.73 C 17.42 -9.78 C 17.27 -11.18 1 11 1 2 11 1 3 12 1 15 4 -2 5 13 2 6 8 1 6 12 2 7 9 1 7 12 1 16 8 -1 16 9 -2 10 13 1 10 15 1 11 14 2 13 14 1 14 16 1 15 16 1', '16 17 C:24 20.21 -13.54 C:24 17.82 -14.04 C:23 13.63 -13.26 C:17 16.39 -8.85 O 20.90 -10.84 C:120 16.07 -13.26 C:28 14.85 -11.18 C:35 17.27 -12.55 C:28 16.07 -10.47 C:46 18.80 -9.49 C:148 18.86 -13.10 C:134 14.85 -12.55 C:206 19.50 -10.70 C:138 18.56 -11.73 C:34 17.42 -9.78 C:46 17.27 -11.18 1 11 1 2 11 1 3 12 1 15 4 -2 5 13 2 6 8 1 6 12 2 7 9 1 7 12 1 16 8 -1 16 9 -2 10 13 1 10 15 1 11 14 2 13 14 1 14 16 1 15 16 1', 'C15H22O', 218.16, 'B', 'ph52_695_10', 4250, '', '', '1', 1, NULL, NULL),
(17041, '9α-Hydroxy-2β-methoxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[CH2:6][CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@H:9]2O)[C@@H:2](O[CH3:2001])[CH2:3][C@@:4]3([CH3:14])[CH3:13]', '[H][C@@]13CC[C@@]2(C)C[C@]1(CC[C@H]2O)[C@@H](OC)C[C@@]3(C)C', '[H][C@@:51]13[CH2:20][CH2:33][C@@:35]2([CH3:28])[CH2:36][C@:44]1([CH2:26][CH2:26][C@H:75]2O)[C@@H:90](O[CH3:58])[CH2:44][C@@:37]3([CH3:31])[CH3:25]', '19 21 H 16.29 -13.65 C:2001 15.48 -8.50 C:14 13.70 -13.78 C:13 15.28 -14.39 C:15 20.84 -13.23 O 20.84 -10.71 C:10 18.61 -10.32 C:11 17.26 -10.32 C:7 18.61 -13.60 C:6 17.26 -13.65 C:3 14.17 -11.97 C:12 17.86 -12.33 O 14.55 -9.53 C:9 19.57 -11.27 C:2 14.98 -10.85 C:4 14.98 -13.08 C:8 19.57 -12.65 C:5 16.29 -12.65 C:1 16.29 -11.27 18 1 -2 2 13 1 16 3 -1 16 4 -2 17 5 -2 14 6 -1 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.29 -13.65 C 15.48 -8.50 C 13.70 -13.78 C 15.28 -14.39 C 20.84 -13.23 O 20.84 -10.71 C 18.61 -10.32 C 17.26 -10.32 C 18.61 -13.60 C 17.26 -13.65 C 14.17 -11.97 C 17.86 -12.33 O 14.55 -9.53 C 19.57 -11.27 C 14.98 -10.85 C 14.98 -13.08 C 19.57 -12.65 C 16.29 -12.65 C 16.29 -11.27 18 1 -2 2 13 1 16 3 -1 16 4 -2 17 5 -2 14 6 -1 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.29 -13.65 C:58 15.48 -8.50 C:31 13.70 -13.78 C:25 15.28 -14.39 C:28 20.84 -13.23 O 20.84 -10.71 C:26 18.61 -10.32 C:26 17.26 -10.32 C:33 18.61 -13.60 C:20 17.26 -13.65 C:44 14.17 -11.97 C:36 17.86 -12.33 O 14.55 -9.53 C:75 19.57 -11.27 C:90 14.98 -10.85 C:37 14.98 -13.08 C:35 19.57 -12.65 C:51 16.29 -12.65 C:44 16.29 -11.27 18 1 -2 2 13 1 16 3 -1 16 4 -2 17 5 -2 14 6 -1 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', 'C16H28O2', 252.178, 'C', 'ph52_631_3', 4251, '', '', '1', 1, NULL, NULL),
(17042, '6β,9α-Dihydroxy-2β-methoxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[C@@H:6](O)[CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@H:9]2O)[C@@H:2](O[CH3:2001])[CH2:3][C@:4]3([CH3:13])[CH3:14]', '[H][C@@]13[C@@H](O)C[C@@]2(C)C[C@]1(CC[C@H]2O)[C@@H](OC)C[C@]3(C)C', '[H][C@@:57]13[C@@H:69](O)[CH2:43][C@@:37]2([CH3:28])[CH2:36][C@:46]1([CH2:26][CH2:26][C@H:75]2O)[C@@H:89](O[CH3:58])[CH2:45][C@:37]3([CH3:25])[CH3:33]', '20 22 H 16.27 -13.35 C:2001 15.46 -8.20 C:13 15.26 -14.09 C:14 13.68 -13.48 C:15 20.81 -12.93 O 20.81 -10.41 O 16.76 -14.67 C:10 18.58 -10.02 C:11 17.24 -10.02 C:3 14.15 -11.67 C:7 18.58 -13.30 C:12 17.84 -12.03 O 14.53 -9.23 C:9 19.54 -10.97 C:6 17.24 -13.35 C:2 14.96 -10.55 C:4 14.96 -12.78 C:8 19.54 -12.35 C:5 16.27 -12.35 C:1 16.27 -10.97 19 1 -2 2 13 1 17 3 -2 17 4 -1 18 5 -2 14 6 -1 15 7 -2 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', '20 22 H 16.27 -13.35 C 15.46 -8.20 C 15.26 -14.09 C 13.68 -13.48 C 20.81 -12.93 O 20.81 -10.41 O 16.76 -14.67 C 18.58 -10.02 C 17.24 -10.02 C 14.15 -11.67 C 18.58 -13.30 C 17.84 -12.03 O 14.53 -9.23 C 19.54 -10.97 C 17.24 -13.35 C 14.96 -10.55 C 14.96 -12.78 C 19.54 -12.35 C 16.27 -12.35 C 16.27 -10.97 19 1 -2 2 13 1 17 3 -2 17 4 -1 18 5 -2 14 6 -1 15 7 -2 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', '20 22 H 16.27 -13.35 C:58 15.46 -8.20 C:25 15.26 -14.09 C:33 13.68 -13.48 C:28 20.81 -12.93 O 20.81 -10.41 O 16.76 -14.67 C:26 18.58 -10.02 C:26 17.24 -10.02 C:45 14.15 -11.67 C:43 18.58 -13.30 C:36 17.84 -12.03 O 14.53 -9.23 C:75 19.54 -10.97 C:69 17.24 -13.35 C:89 14.96 -10.55 C:37 14.96 -12.78 C:37 19.54 -12.35 C:57 16.27 -12.35 C:46 16.27 -10.97 19 1 -2 2 13 1 17 3 -2 17 4 -1 18 5 -2 14 6 -1 15 7 -2 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', 'C16H28O3', 268.177, 'C', 'ph52_631_4', 4251, '', '', '1', 1, NULL, NULL),
(17043, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[CH2:6][CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C:9]2=O)[C@@H:2](O[CH3:2001])[CH2:3][C@@:4]3([CH3:14])[CH3:13]', '[H][C@@]13CC[C@@]2(C)C[C@]1(CCC2=O)[C@@H](OC)C[C@@]3(C)C', '[H][C@@:51]13[CH2:20][CH2:34][C@@:44]2([CH3:26])[CH2:36][C@:45]1([CH2:32][CH2:43][C:216]2=O)[C@@H:89](O[CH3:58])[CH2:44][C@@:38]3([CH3:32])[CH3:25]', '19 21 H 16.26 -13.62 C:2001 15.45 -8.47 C:14 13.67 -13.75 C:13 15.25 -14.36 C:15 20.79 -13.20 O 20.79 -10.68 C:10 18.56 -10.29 C:11 17.22 -10.29 C:7 18.56 -13.62 C:6 17.22 -13.62 C:3 14.14 -11.94 C:12 17.82 -12.30 O 14.52 -9.50 C:9 19.52 -11.24 C:2 14.95 -10.82 C:4 14.95 -13.05 C:8 19.52 -12.62 C:5 16.26 -12.62 C:1 16.26 -11.24 18 1 -2 2 13 1 16 3 -1 16 4 -2 17 5 -2 6 14 2 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.26 -13.62 C 15.45 -8.47 C 13.67 -13.75 C 15.25 -14.36 C 20.79 -13.20 O 20.79 -10.68 C 18.56 -10.29 C 17.22 -10.29 C 18.56 -13.62 C 17.22 -13.62 C 14.14 -11.94 C 17.82 -12.30 O 14.52 -9.50 C 19.52 -11.24 C 14.95 -10.82 C 14.95 -13.05 C 19.52 -12.62 C 16.26 -12.62 C 16.26 -11.24 18 1 -2 2 13 1 16 3 -1 16 4 -2 17 5 -2 6 14 2 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.26 -13.62 C:58 15.45 -8.47 C:32 13.67 -13.75 C:25 15.25 -14.36 C:26 20.79 -13.20 O 20.79 -10.68 C:43 18.56 -10.29 C:32 17.22 -10.29 C:34 18.56 -13.62 C:20 17.22 -13.62 C:44 14.14 -11.94 C:36 17.82 -12.30 O 14.52 -9.50 C:216 19.52 -11.24 C:89 14.95 -10.82 C:38 14.95 -13.05 C:44 19.52 -12.62 C:51 16.26 -12.62 C:45 16.26 -11.24 18 1 -2 2 13 1 16 3 -1 16 4 -2 17 5 -2 6 14 2 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', 'C16H26O2', 250.178, 'C', 'ph52_631_6', 4251, '', '', '1', 1, NULL, NULL),
(17044, '9β-Hydroxy-2β-methoxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[CH2:6][CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@@H:9]2O)[C@@H:2](O[CH3:2001])[CH2:3][C@:4]3([CH3:13])[CH3:14]', '[H][C@@]13CC[C@@]2(C)C[C@]1(CC[C@@H]2O)[C@@H](OC)C[C@]3(C)C', '[H][C@@:51]13[CH2:20][CH2:31][C@@:35]2([CH3:29])[CH2:44][C@:44]1([CH2:28][CH2:27][C@@H:78]2O)[C@@H:89](O[CH3:58])[CH2:43][C@:37]3([CH3:25])[CH3:31]', '19 21 H 16.26 -13.62 C:2001 15.45 -8.47 C:13 15.25 -14.36 C:14 13.67 -13.75 C:15 20.79 -13.20 O 20.79 -10.68 C:10 18.56 -10.29 C:11 17.22 -10.29 C:7 18.56 -13.62 C:6 17.22 -13.62 C:3 14.14 -11.94 C:12 17.82 -12.30 O 14.52 -9.50 C:9 19.52 -11.24 C:2 14.95 -10.82 C:4 14.95 -13.05 C:8 19.52 -12.62 C:5 16.26 -12.62 C:1 16.26 -11.24 18 1 -2 2 13 1 16 3 -2 16 4 -1 17 5 -2 14 6 -2 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.26 -13.62 C 15.45 -8.47 C 15.25 -14.36 C 13.67 -13.75 C 20.79 -13.20 O 20.79 -10.68 C 18.56 -10.29 C 17.22 -10.29 C 18.56 -13.62 C 17.22 -13.62 C 14.14 -11.94 C 17.82 -12.30 O 14.52 -9.50 C 19.52 -11.24 C 14.95 -10.82 C 14.95 -13.05 C 19.52 -12.62 C 16.26 -12.62 C 16.26 -11.24 18 1 -2 2 13 1 16 3 -2 16 4 -1 17 5 -2 14 6 -2 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.26 -13.62 C:58 15.45 -8.47 C:25 15.25 -14.36 C:31 13.67 -13.75 C:29 20.79 -13.20 O 20.79 -10.68 C:27 18.56 -10.29 C:28 17.22 -10.29 C:31 18.56 -13.62 C:20 17.22 -13.62 C:43 14.14 -11.94 C:44 17.82 -12.30 O 14.52 -9.50 C:78 19.52 -11.24 C:89 14.95 -10.82 C:37 14.95 -13.05 C:35 19.52 -12.62 C:51 16.26 -12.62 C:44 16.26 -11.24 18 1 -2 2 13 1 16 3 -2 16 4 -1 17 5 -2 14 6 -2 7 8 1 7 14 1 8 19 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 12 17 1 19 12 -1 15 13 -2 14 17 1 15 19 1 16 18 1 18 19 1', 'C16H28O2', 252.178, 'C', 'ph52_631_7', 4251, '', '', '1', 1, NULL, NULL),
(17045, '6α,9β-Dihydroxy-2β-methoxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[C@H:6](O)[CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@@H:9]2O)[C@@H:2](O[CH3:2001])[CH2:3][C@@:4]3([CH3:14])[CH3:13]', '[H][C@@]13[C@H](O)C[C@@]2(C)C[C@]1(CC[C@@H]2O)[C@@H](OC)C[C@@]3(C)C', '[H][C@@:55]13[C@H:69](O)[CH2:38][C@@:40]2([CH3:30])[CH2:42][C@:47]1([CH2:30][CH2:32][C@@H:74]2O)[C@@H:90](O[CH3:57])[CH2:44][C@@:36]3([CH3:34])[CH3:28]', '20 22 H 16.26 -13.34 C:2001 15.45 -8.19 C:14 13.67 -13.47 C:13 15.25 -14.08 C:15 20.79 -12.92 O 20.79 -10.40 O 16.72 -14.65 C:10 18.56 -10.01 C:11 17.22 -10.01 C:3 14.14 -11.66 C:7 18.56 -13.34 C:12 17.82 -12.02 O 14.52 -9.22 C:9 19.52 -10.96 C:6 17.22 -13.34 C:2 14.95 -10.54 C:4 14.95 -12.77 C:8 19.52 -12.34 C:5 16.26 -12.34 C:1 16.26 -10.96 19 1 -2 2 13 1 17 3 -1 17 4 -2 18 5 -2 14 6 -2 15 7 -1 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', '20 22 H 16.26 -13.34 C 15.45 -8.19 C 13.67 -13.47 C 15.25 -14.08 C 20.79 -12.92 O 20.79 -10.40 O 16.72 -14.65 C 18.56 -10.01 C 17.22 -10.01 C 14.14 -11.66 C 18.56 -13.34 C 17.82 -12.02 O 14.52 -9.22 C 19.52 -10.96 C 17.22 -13.34 C 14.95 -10.54 C 14.95 -12.77 C 19.52 -12.34 C 16.26 -12.34 C 16.26 -10.96 19 1 -2 2 13 1 17 3 -1 17 4 -2 18 5 -2 14 6 -2 15 7 -1 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', '20 22 H 16.26 -13.34 C:57 15.45 -8.19 C:34 13.67 -13.47 C:28 15.25 -14.08 C:30 20.79 -12.92 O 20.79 -10.40 O 16.72 -14.65 C:32 18.56 -10.01 C:30 17.22 -10.01 C:44 14.14 -11.66 C:38 18.56 -13.34 C:42 17.82 -12.02 O 14.52 -9.22 C:74 19.52 -10.96 C:69 17.22 -13.34 C:90 14.95 -10.54 C:36 14.95 -12.77 C:40 19.52 -12.34 C:55 16.26 -12.34 C:47 16.26 -10.96 19 1 -2 2 13 1 17 3 -1 17 4 -2 18 5 -2 14 6 -2 15 7 -1 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', 'C16H28O3', 268.177, 'C', 'ph52_631_8', 4251, '', '', '1', 1, NULL, NULL),
(17046, '2β,9β-Dihydroxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[CH2:6][CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@@H:9]2O)[C@@H:2](O)[CH2:3][C@:4]3([CH3:13])[CH3:14]', '[H][C@@]13CC[C@@]2(C)C[C@]1(CC[C@@H]2O)[C@@H](O)C[C@]3(C)C', '[H][C@@:52]13[CH2:21][CH2:33][C@@:36]2([CH3:30])[CH2:43][C@:45]1([CH2:28][CH2:29][C@@H:78]2O)[C@@H:80](O)[CH2:49][C@:38]3([CH3:26])[CH3:32]', '18 20 H 16.25 -13.11 C:13 15.24 -13.85 C:14 13.66 -13.24 C:15 20.78 -12.69 O 20.78 -10.17 O 14.51 -8.99 C:10 18.55 -9.78 C:11 17.21 -9.78 C:7 18.55 -13.11 C:6 17.21 -13.11 C:3 14.13 -11.43 C:12 17.81 -11.79 C:9 19.51 -10.73 C:2 14.94 -10.31 C:4 14.94 -12.54 C:8 19.51 -12.11 C:5 16.25 -12.11 C:1 16.25 -10.73 17 1 -2 15 2 -2 15 3 -1 16 4 -2 13 5 -2 14 6 -2 7 8 1 7 13 1 8 18 1 9 10 1 9 16 1 10 17 1 11 14 1 11 15 1 12 16 1 18 12 -1 13 16 1 14 18 1 15 17 1 17 18 1', '18 20 H 16.25 -13.11 C 15.24 -13.85 C 13.66 -13.24 C 20.78 -12.69 O 20.78 -10.17 O 14.51 -8.99 C 18.55 -9.78 C 17.21 -9.78 C 18.55 -13.11 C 17.21 -13.11 C 14.13 -11.43 C 17.81 -11.79 C 19.51 -10.73 C 14.94 -10.31 C 14.94 -12.54 C 19.51 -12.11 C 16.25 -12.11 C 16.25 -10.73 17 1 -2 15 2 -2 15 3 -1 16 4 -2 13 5 -2 14 6 -2 7 8 1 7 13 1 8 18 1 9 10 1 9 16 1 10 17 1 11 14 1 11 15 1 12 16 1 18 12 -1 13 16 1 14 18 1 15 17 1 17 18 1', '18 20 H 16.25 -13.11 C:26 15.24 -13.85 C:32 13.66 -13.24 C:30 20.78 -12.69 O 20.78 -10.17 O 14.51 -8.99 C:29 18.55 -9.78 C:28 17.21 -9.78 C:33 18.55 -13.11 C:21 17.21 -13.11 C:49 14.13 -11.43 C:43 17.81 -11.79 C:78 19.51 -10.73 C:80 14.94 -10.31 C:38 14.94 -12.54 C:36 19.51 -12.11 C:52 16.25 -12.11 C:45 16.25 -10.73 17 1 -2 15 2 -2 15 3 -1 16 4 -2 13 5 -2 14 6 -2 7 8 1 7 13 1 8 18 1 9 10 1 9 16 1 10 17 1 11 14 1 11 15 1 12 16 1 18 12 -1 13 16 1 14 18 1 15 17 1 17 18 1', 'C15H26O2', 238.167, 'P', 'ph52_631_9', 4251, '', '', '1', 1, NULL, NULL),
(17047, '6β,9β-Dihydroxy-2b-methoxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[C@@H:6](O)[CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@@H:9]2O)[C@@H:2](O[CH3:2001])[CH2:3][C@@:4]3([CH3:14])[CH3:13]', '[H][C@@]13[C@@H](O)C[C@@]2(C)C[C@]1(CC[C@@H]2O)[C@@H](OC)C[C@@]3(C)C', '[H][C@@:58]13[C@@H:68](O)[CH2:38][C@@:37]2([CH3:29])[CH2:42][C@:45]1([CH2:31][CH2:28][C@@H:78]2O)[C@@H:89](O[CH3:58])[CH2:44][C@@:37]3([CH3:33])[CH3:25]', '20 22 H 16.30 -13.32 C:2001 15.49 -8.16 C:14 13.70 -13.45 C:13 15.28 -14.06 C:15 20.82 -12.90 O 20.82 -10.38 O 16.76 -14.63 C:10 18.60 -9.99 C:11 17.26 -9.99 C:3 14.17 -11.64 C:7 18.60 -13.32 C:12 17.86 -12.00 O 14.55 -9.21 C:9 19.56 -10.94 C:6 17.26 -13.32 C:2 14.98 -10.52 C:4 14.98 -12.75 C:8 19.56 -12.32 C:5 16.30 -12.32 C:1 16.30 -10.94 19 1 -2 2 13 1 17 3 -1 17 4 -2 18 5 -2 14 6 -2 15 7 -2 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', '20 22 H 16.30 -13.32 C 15.49 -8.16 C 13.70 -13.45 C 15.28 -14.06 C 20.82 -12.90 O 20.82 -10.38 O 16.76 -14.63 C 18.60 -9.99 C 17.26 -9.99 C 14.17 -11.64 C 18.60 -13.32 C 17.86 -12.00 O 14.55 -9.21 C 19.56 -10.94 C 17.26 -13.32 C 14.98 -10.52 C 14.98 -12.75 C 19.56 -12.32 C 16.30 -12.32 C 16.30 -10.94 19 1 -2 2 13 1 17 3 -1 17 4 -2 18 5 -2 14 6 -2 15 7 -2 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', '20 22 H 16.30 -13.32 C:58 15.49 -8.16 C:33 13.70 -13.45 C:25 15.28 -14.06 C:29 20.82 -12.90 O 20.82 -10.38 O 16.76 -14.63 C:28 18.60 -9.99 C:31 17.26 -9.99 C:44 14.17 -11.64 C:38 18.60 -13.32 C:42 17.86 -12.00 O 14.55 -9.21 C:78 19.56 -10.94 C:68 17.26 -13.32 C:89 14.98 -10.52 C:37 14.98 -12.75 C:37 19.56 -12.32 C:58 16.30 -12.32 C:45 16.30 -10.94 19 1 -2 2 13 1 17 3 -1 17 4 -2 18 5 -2 14 6 -2 15 7 -2 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 18 1 12 18 1 20 12 -1 16 13 -2 14 18 1 15 19 1 16 20 1 17 19 1 19 20 1', 'C16H28O3', 268.177, 'C', 'ph52_631_10', 4251, '', '', '1', 1, NULL, NULL),
(17048, '2β,6β,9β-Trihydroxyclovane', '', 'Terpenoids', 'Sesquiterpenoids', 'Clovanes', '[H][C@@:5]13[C@@H:6](O)[CH2:7][C@@:8]2([CH3:15])[CH2:12][C@:1]1([CH2:11][CH2:10][C@@H:9]2O)[C@@H:2](O)[CH2:3][C@:4]3([CH3:13])[CH3:14]', '[H][C@@]13[C@@H](O)C[C@@]2(C)C[C@]1(CC[C@@H]2O)[C@@H](O)C[C@]3(C)C', '[H][C@@:57]13[C@@H:68](O)[CH2:38][C@@:37]2([CH3:29])[CH2:42][C@:45]1([CH2:31][CH2:28][C@@H:77]2O)[C@@H:79](O)[CH2:48][C@:37]3([CH3:24])[CH3:33]', '19 21 H 16.29 -12.81 C:13 15.27 -13.55 C:14 13.69 -12.94 C:15 20.80 -12.39 O 20.80 -9.87 O 16.74 -14.12 O 14.54 -8.70 C:10 18.58 -9.48 C:11 17.24 -9.48 C:3 14.16 -11.13 C:7 18.58 -12.81 C:12 17.84 -11.49 C:9 19.54 -10.43 C:6 17.24 -12.81 C:2 14.97 -10.01 C:4 14.97 -12.24 C:8 19.54 -11.81 C:5 16.29 -11.81 C:1 16.29 -10.43 18 1 -2 16 2 -2 16 3 -1 17 4 -2 13 5 -2 14 6 -2 15 7 -2 8 9 1 8 13 1 9 19 1 10 15 1 10 16 1 11 14 1 11 17 1 12 17 1 19 12 -1 13 17 1 14 18 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.29 -12.81 C 15.27 -13.55 C 13.69 -12.94 C 20.80 -12.39 O 20.80 -9.87 O 16.74 -14.12 O 14.54 -8.70 C 18.58 -9.48 C 17.24 -9.48 C 14.16 -11.13 C 18.58 -12.81 C 17.84 -11.49 C 19.54 -10.43 C 17.24 -12.81 C 14.97 -10.01 C 14.97 -12.24 C 19.54 -11.81 C 16.29 -11.81 C 16.29 -10.43 18 1 -2 16 2 -2 16 3 -1 17 4 -2 13 5 -2 14 6 -2 15 7 -2 8 9 1 8 13 1 9 19 1 10 15 1 10 16 1 11 14 1 11 17 1 12 17 1 19 12 -1 13 17 1 14 18 1 15 19 1 16 18 1 18 19 1', '19 21 H 16.29 -12.81 C:24 15.27 -13.55 C:33 13.69 -12.94 C:29 20.80 -12.39 O 20.80 -9.87 O 16.74 -14.12 O 14.54 -8.70 C:28 18.58 -9.48 C:31 17.24 -9.48 C:48 14.16 -11.13 C:38 18.58 -12.81 C:42 17.84 -11.49 C:77 19.54 -10.43 C:68 17.24 -12.81 C:79 14.97 -10.01 C:37 14.97 -12.24 C:37 19.54 -11.81 C:57 16.29 -11.81 C:45 16.29 -10.43 18 1 -2 16 2 -2 16 3 -1 17 4 -2 13 5 -2 14 6 -2 15 7 -2 8 9 1 8 13 1 9 19 1 10 15 1 10 16 1 11 14 1 11 17 1 12 17 1 19 12 -1 13 17 1 14 18 1 15 19 1 16 18 1 18 19 1', 'C15H26O3', 254.167, 'C', 'ph52_631_11', 4251, '', '', '1', 1, NULL, NULL),
(17049, 'Brasila-5,10-diene', '', 'Terpenoids', 'Sesquiterpenoids', 'Brasilanes', '[H][C@:1]12[CH2:2][C@@:3]([CH3:14])([CH3:13])[CH2:4][C:5]([C:10](=[CH2:12])[CH3:11])=[C:6]1[CH2:7][CH2:8][C@@H:9]2[CH3:15]', '[H][C@]12C[C@@](C)(C)CC(C(=C)C)=C1CC[C@@H]2C', '[H][C@:47]12[CH2:41][C@@:32]([CH3:30])([CH3:26])[CH2:43][C:138]([C:130](=[CH2:113])[CH3:22])=[C:146]1[CH2:29][CH2:33][C@@H:41]2[CH3:18]', '16 17 H 17.98 -9.13 C:12 17.98 -14.41 C:11 15.59 -14.41 C:15 19.84 -8.40 C:14 14.21 -10.53 C:13 15.18 -8.83 C:7 19.41 -12.06 C:8 20.26 -10.89 C:4 15.53 -11.62 C:2 16.78 -9.43 C:10 16.78 -13.72 C:5 16.78 -12.34 C:6 17.98 -11.62 C:9 19.41 -9.71 C:3 15.53 -10.16 C:1 17.98 -10.16 16 1 -1 2 11 2 3 11 1 14 4 -1 15 5 -1 15 6 -2 7 8 1 7 13 1 8 14 1 9 12 1 9 15 1 10 15 1 10 16 1 11 12 1 12 13 2 13 16 1 14 16 1', '16 17 H 17.98 -9.13 C 17.98 -14.41 C 15.59 -14.41 C 19.84 -8.40 C 14.21 -10.53 C 15.18 -8.83 C 19.41 -12.06 C 20.26 -10.89 C 15.53 -11.62 C 16.78 -9.43 C 16.78 -13.72 C 16.78 -12.34 C 17.98 -11.62 C 19.41 -9.71 C 15.53 -10.16 C 17.98 -10.16 16 1 -1 2 11 2 3 11 1 14 4 -1 15 5 -1 15 6 -2 7 8 1 7 13 1 8 14 1 9 12 1 9 15 1 10 15 1 10 16 1 11 12 1 12 13 2 13 16 1 14 16 1', '16 17 H 17.98 -9.13 C:113 17.98 -14.41 C:22 15.59 -14.41 C:18 19.84 -8.40 C:30 14.21 -10.53 C:26 15.18 -8.83 C:29 19.41 -12.06 C:33 20.26 -10.89 C:43 15.53 -11.62 C:41 16.78 -9.43 C:130 16.78 -13.72 C:138 16.78 -12.34 C:146 17.98 -11.62 C:41 19.41 -9.71 C:32 15.53 -10.16 C:47 17.98 -10.16 16 1 -1 2 11 2 3 11 1 14 4 -1 15 5 -1 15 6 -2 7 8 1 7 13 1 8 14 1 9 12 1 9 15 1 10 15 1 10 16 1 11 12 1 12 13 2 13 16 1 14 16 1', 'C15H24', 204.168, 'B', 'ph51_517_4', 4252, '', '', '1', 1, NULL, NULL),
(17050, 'Presilphiperfolan-1-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Presilphiperfolianes', '[H][C@:7]12[CH2:11][CH2:10][C@@H:9]([CH3:15])[C@@:1]3(O)[CH2:2][CH2:3][C@@:4]([CH3:12])([CH2:5][C@:6]1([CH3:14])[CH3:13])[C@@:8]23[H]', '[H][C@]12CC[C@@H](C)[C@@]3(O)CC[C@@](C)(C[C@]1(C)C)[C@@]23[H]', '[H][C@:52]12[CH2:20][CH2:30][C@@H:37]([CH3:16])[C@@:89]3(O)[CH2:40][CH2:43][C@@:46]([CH3:31])([CH2:59][C@:41]1([CH3:29])[CH3:22])[C@@:64]23[H]', '18 20 H 19.06 -10.45 H 16.89 -10.26 C:15 14.25 -8.68 C:14 20.39 -11.31 C:13 20.39 -12.50 C:12 16.89 -14.13 O 14.15 -10.45 C:10 16.89 -8.68 C:11 18.24 -9.40 C:3 15.52 -13.17 C:2 14.66 -11.99 C:5 18.24 -13.17 C:9 15.52 -9.40 C:6 19.06 -11.93 C:4 16.89 -12.70 C:7 18.24 -10.85 C:8 16.89 -11.25 C:1 15.52 -10.85 16 1 -2 17 2 -1 13 3 -2 14 4 -2 14 5 -1 15 6 -1 18 7 -1 8 9 1 8 13 1 9 16 1 10 11 1 10 15 1 11 18 1 12 14 1 12 15 1 13 18 1 14 16 1 15 17 1 16 17 1 17 18 1', '18 20 H 19.06 -10.45 H 16.89 -10.26 C 14.25 -8.68 C 20.39 -11.31 C 20.39 -12.50 C 16.89 -14.13 O 14.15 -10.45 C 16.89 -8.68 C 18.24 -9.40 C 15.52 -13.17 C 14.66 -11.99 C 18.24 -13.17 C 15.52 -9.40 C 19.06 -11.93 C 16.89 -12.70 C 18.24 -10.85 C 16.89 -11.25 C 15.52 -10.85 16 1 -2 17 2 -1 13 3 -2 14 4 -2 14 5 -1 15 6 -1 18 7 -1 8 9 1 8 13 1 9 16 1 10 11 1 10 15 1 11 18 1 12 14 1 12 15 1 13 18 1 14 16 1 15 17 1 16 17 1 17 18 1', '18 20 H 19.06 -10.45 H 16.89 -10.26 C:16 14.25 -8.68 C:29 20.39 -11.31 C:22 20.39 -12.50 C:31 16.89 -14.13 O 14.15 -10.45 C:30 16.89 -8.68 C:20 18.24 -9.40 C:43 15.52 -13.17 C:40 14.66 -11.99 C:59 18.24 -13.17 C:37 15.52 -9.40 C:41 19.06 -11.93 C:46 16.89 -12.70 C:52 18.24 -10.85 C:64 16.89 -11.25 C:89 15.52 -10.85 16 1 -2 17 2 -1 13 3 -2 14 4 -2 14 5 -1 15 6 -1 18 7 -1 8 9 1 8 13 1 9 16 1 10 11 1 10 15 1 11 18 1 12 14 1 12 15 1 13 18 1 14 16 1 15 17 1 16 17 1 17 18 1', 'C15H26O', 222.176, 'B', 'ph51_517_2', 4252, '', '', '1', 1, NULL, NULL),
(17051, '', '4,7,8,11-Tetramethylbicyclo[6.3.0]undecane', 'Terpenoids', 'Sesquiterpenoids', 'Dumortanes', '[H][C@:1]12[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]1[CH:6]=[C:7]([CH3:12])[C@@H:8]([CH3:13])[CH2:9][CH2:10][C@@H:11]2[CH3:14]', '[H][C@]12CC(=O)C(C)=C1C=C(C)[C@@H](C)CC[C@@H]2C', '[H][C@:47]12[CH2:44][C:209](=O)[C:136]([CH3:8])=[C:167]1[CH:124]=[C:150]([CH3:19])[C@@H:35]([CH3:19])[CH2:29][CH2:29][C@@H:41]2[CH3:22]', '17 18 H 16.75 -9.60 C:12 19.73 -14.35 C:15 14.70 -13.90 C:13 21.43 -12.57 C:14 17.15 -8.50 O 13.11 -11.38 C:6 17.78 -13.11 C:9 20.16 -10.70 C:10 19.13 -9.74 C:2 15.38 -10.20 C:7 19.19 -13.11 C:4 15.29 -12.57 C:3 14.50 -11.38 C:5 16.75 -12.14 C:8 20.16 -12.08 C:11 17.78 -9.74 C:1 16.75 -10.75 17 1 -1 2 11 1 3 12 1 15 4 -2 16 5 -1 6 13 2 7 11 2 7 14 1 8 9 1 8 15 1 9 16 1 10 13 1 10 17 1 11 15 1 12 13 1 12 14 2 14 17 1 16 17 1', '17 18 H 16.75 -9.60 C 19.73 -14.35 C 14.70 -13.90 C 21.43 -12.57 C 17.15 -8.50 O 13.11 -11.38 C 17.78 -13.11 C 20.16 -10.70 C 19.13 -9.74 C 15.38 -10.20 C 19.19 -13.11 C 15.29 -12.57 C 14.50 -11.38 C 16.75 -12.14 C 20.16 -12.08 C 17.78 -9.74 C 16.75 -10.75 17 1 -1 2 11 1 3 12 1 15 4 -2 16 5 -1 6 13 2 7 11 2 7 14 1 8 9 1 8 15 1 9 16 1 10 13 1 10 17 1 11 15 1 12 13 1 12 14 2 14 17 1 16 17 1', '17 18 H 16.75 -9.60 C:19 19.73 -14.35 C:8 14.70 -13.90 C:19 21.43 -12.57 C:22 17.15 -8.50 O 13.11 -11.38 C:124 17.78 -13.11 C:29 20.16 -10.70 C:29 19.13 -9.74 C:44 15.38 -10.20 C:150 19.19 -13.11 C:136 15.29 -12.57 C:209 14.50 -11.38 C:167 16.75 -12.14 C:35 20.16 -12.08 C:41 17.78 -9.74 C:47 16.75 -10.75 17 1 -1 2 11 1 3 12 1 15 4 -2 16 5 -1 6 13 2 7 11 2 7 14 1 8 9 1 8 15 1 9 16 1 10 13 1 10 17 1 11 15 1 12 13 1 12 14 2 14 17 1 16 17 1', 'C15H22O', 218.168, 'C', 'ph51_281_2', 4253, '', '', '1', 1, NULL, NULL),
(17052, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Dumortanes', '[H][C@:1]13[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]1[C@@H:6]2O[C@:7]2([CH3:12])[C@@H:8]([CH3:13])[CH2:9][CH2:10][C@@H:11]3[CH3:14]', '[H][C@]13CC(=O)C(C)=C1[C@@H]2O[C@]2(C)[C@@H](C)CC[C@@H]3C', '[H][C@:45]13[CH2:44][C:208](=O)[C:146]([CH3:8])=[C:167]1[C@@H:61]2O[C@:65]2([CH3:19])[C@@H:36]([CH3:18])[CH2:29][CH2:30][C@@H:41]3[CH3:17]', '18 20 H 16.70 -9.61 C:15 14.66 -13.92 C:14 17.10 -8.51 C:13 21.39 -12.59 C:12 19.69 -14.34 O 13.07 -11.39 C:10 19.09 -9.75 C:9 20.12 -10.76 C:2 15.33 -10.21 O 18.45 -14.34 C:3 14.46 -11.39 C:4 15.24 -12.59 C:5 16.70 -12.15 C:11 17.74 -9.75 C:8 20.12 -12.09 C:6 17.74 -13.13 C:1 16.70 -10.76 C:7 19.15 -13.13 17 1 -1 2 12 1 14 3 -1 15 4 -2 18 5 -2 6 11 2 7 8 1 7 14 1 8 15 1 9 11 1 9 17 1 16 10 -1 10 18 1 11 12 1 12 13 2 13 16 1 13 17 1 14 17 1 15 18 1 16 18 1', '18 20 H 16.70 -9.61 C 14.66 -13.92 C 17.10 -8.51 C 21.39 -12.59 C 19.69 -14.34 O 13.07 -11.39 C 19.09 -9.75 C 20.12 -10.76 C 15.33 -10.21 O 18.45 -14.34 C 14.46 -11.39 C 15.24 -12.59 C 16.70 -12.15 C 17.74 -9.75 C 20.12 -12.09 C 17.74 -13.13 C 16.70 -10.76 C 19.15 -13.13 17 1 -1 2 12 1 14 3 -1 15 4 -2 18 5 -2 6 11 2 7 8 1 7 14 1 8 15 1 9 11 1 9 17 1 16 10 -1 10 18 1 11 12 1 12 13 2 13 16 1 13 17 1 14 17 1 15 18 1 16 18 1', '18 20 H 16.70 -9.61 C:8 14.66 -13.92 C:17 17.10 -8.51 C:18 21.39 -12.59 C:19 19.69 -14.34 O 13.07 -11.39 C:30 19.09 -9.75 C:29 20.12 -10.76 C:44 15.33 -10.21 O 18.45 -14.34 C:208 14.46 -11.39 C:146 15.24 -12.59 C:167 16.70 -12.15 C:41 17.74 -9.75 C:36 20.12 -12.09 C:61 17.74 -13.13 C:45 16.70 -10.76 C:65 19.15 -13.13 17 1 -1 2 12 1 14 3 -1 15 4 -2 18 5 -2 6 11 2 7 8 1 7 14 1 8 15 1 9 11 1 9 17 1 16 10 -1 10 18 1 11 12 1 12 13 2 13 16 1 13 17 1 14 17 1 15 18 1 16 18 1', 'C15H22O2', 234.167, 'C', 'ph51_281_3', 4253, '', '', '1', 1, NULL, NULL),
(17053, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Dumortanes', '[H][C@:1]12[CH2:2][CH2:3][C@@:4]([CH3:15])(O)[C@:5]1([H])[C@H:6]3O[C@:11]24[CH2:10][CH2:9][C@H:8]([CH3:13])[C@@:7]3([CH3:14])[CH2:12]4', '[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@H]3O[C@]24CC[C@H](C)[C@@]3(C)C4', '[H][C@:51]12[CH2:22][CH2:40][C@@:79]([CH3:24])(O)[C@:56]1([H])[C@H:79]3O[C@:71]24[CH2:30][CH2:31][C@H:29]([CH3:19])[C@@:42]3([CH3:26])[CH2:47]4', '19 22 H 16.11 -9.52 H 16.11 -12.93 C:13 20.96 -11.93 C:15 14.80 -13.73 C:14 19.84 -13.13 O 13.51 -13.22 C:9 19.74 -9.82 C:3 13.80 -11.14 C:10 18.53 -9.12 C:2 14.72 -9.97 C:12 18.53 -10.53 O 17.31 -11.21 C:8 19.74 -11.21 C:6 17.31 -12.63 C:4 14.63 -12.37 C:7 18.53 -11.93 C:1 16.11 -10.53 C:5 16.11 -11.93 C:11 17.31 -9.82 17 1 -1 18 2 -2 13 3 -2 15 4 -1 16 5 -1 15 6 -2 7 9 1 7 13 1 8 10 1 8 15 1 9 19 1 10 17 1 11 16 1 11 19 1 14 12 -1 19 12 -1 13 16 1 14 16 1 14 18 1 15 18 1 17 18 1 17 19 1', '19 22 H 16.11 -9.52 H 16.11 -12.93 C 20.96 -11.93 C 14.80 -13.73 C 19.84 -13.13 O 13.51 -13.22 C 19.74 -9.82 C 13.80 -11.14 C 18.53 -9.12 C 14.72 -9.97 C 18.53 -10.53 O 17.31 -11.21 C 19.74 -11.21 C 17.31 -12.63 C 14.63 -12.37 C 18.53 -11.93 C 16.11 -10.53 C 16.11 -11.93 C 17.31 -9.82 17 1 -1 18 2 -2 13 3 -2 15 4 -1 16 5 -1 15 6 -2 7 9 1 7 13 1 8 10 1 8 15 1 9 19 1 10 17 1 11 16 1 11 19 1 14 12 -1 19 12 -1 13 16 1 14 16 1 14 18 1 15 18 1 17 18 1 17 19 1', '19 22 H 16.11 -9.52 H 16.11 -12.93 C:19 20.96 -11.93 C:24 14.80 -13.73 C:26 19.84 -13.13 O 13.51 -13.22 C:31 19.74 -9.82 C:40 13.80 -11.14 C:30 18.53 -9.12 C:22 14.72 -9.97 C:47 18.53 -10.53 O 17.31 -11.21 C:29 19.74 -11.21 C:79 17.31 -12.63 C:79 14.63 -12.37 C:42 18.53 -11.93 C:51 16.11 -10.53 C:56 16.11 -11.93 C:71 17.31 -9.82 17 1 -1 18 2 -2 13 3 -2 15 4 -1 16 5 -1 15 6 -2 7 9 1 7 13 1 8 10 1 8 15 1 9 19 1 10 17 1 11 16 1 11 19 1 14 12 -1 19 12 -1 13 16 1 14 16 1 14 18 1 15 18 1 17 18 1 17 19 1', 'C15H24O2', 236.175, 'C', 'ph51_281_4', 4253, '', '', '1', 1, NULL, NULL),
(17054, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Dumortanes', '[H][C@:1]12[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C:5]1=[CH:6][C:7](=O)[C@@H:8]([CH3:13])[CH2:9][CH2:10][C@@H:11]2[CH3:14]', '[H][C@]12CC[C@](C)(O)C1=CC(=O)[C@@H](C)CC[C@@H]2C', '[H][C@:47]12[CH2:30][CH2:40][C@:81]([CH3:27])(O)[C:168]1=[CH:127][C:205](=O)[C@@H:42]([CH3:18])[CH2:28][CH2:30][C@@H:37]2[CH3:17]', '17 18 H 16.19 -9.57 C:13 20.89 -12.55 C:14 16.60 -8.48 C:15 14.92 -13.93 O 19.18 -14.35 O 13.62 -13.40 C:6 17.23 -13.09 C:9 19.62 -10.67 C:10 18.58 -9.71 C:3 13.93 -11.35 C:2 14.83 -10.18 C:7 18.64 -13.09 C:5 16.19 -12.12 C:8 19.62 -12.06 C:11 17.17 -9.71 C:4 14.73 -12.55 C:1 16.19 -10.73 17 1 -1 14 2 -2 15 3 -1 16 4 -2 5 12 2 16 6 -1 7 12 1 7 13 2 8 9 1 8 14 1 9 15 1 10 11 1 10 16 1 11 17 1 12 14 1 13 16 1 13 17 1 15 17 1', '17 18 H 16.19 -9.57 C 20.89 -12.55 C 16.60 -8.48 C 14.92 -13.93 O 19.18 -14.35 O 13.62 -13.40 C 17.23 -13.09 C 19.62 -10.67 C 18.58 -9.71 C 13.93 -11.35 C 14.83 -10.18 C 18.64 -13.09 C 16.19 -12.12 C 19.62 -12.06 C 17.17 -9.71 C 14.73 -12.55 C 16.19 -10.73 17 1 -1 14 2 -2 15 3 -1 16 4 -2 5 12 2 16 6 -1 7 12 1 7 13 2 8 9 1 8 14 1 9 15 1 10 11 1 10 16 1 11 17 1 12 14 1 13 16 1 13 17 1 15 17 1', '17 18 H 16.19 -9.57 C:18 20.89 -12.55 C:17 16.60 -8.48 C:27 14.92 -13.93 O 19.18 -14.35 O 13.62 -13.40 C:127 17.23 -13.09 C:28 19.62 -10.67 C:30 18.58 -9.71 C:40 13.93 -11.35 C:30 14.83 -10.18 C:205 18.64 -13.09 C:168 16.19 -12.12 C:42 19.62 -12.06 C:37 17.17 -9.71 C:81 14.73 -12.55 C:47 16.19 -10.73 17 1 -1 14 2 -2 15 3 -1 16 4 -2 5 12 2 16 6 -1 7 12 1 7 13 2 8 9 1 8 14 1 9 15 1 10 11 1 10 16 1 11 17 1 12 14 1 13 16 1 13 17 1 15 17 1', 'C14H22O2', 222.157, 'B', 'ph51_281_5', 4253, '', '', '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
(17055, 'Modhephene', '', 'Terpenoids', 'Sesquiterpenoids', 'Modhephanes', '[CH3:14][C:2]1=[CH:3][C@:4]([CH3:12])([CH3:13])[C@@:5]23[CH2:11][CH2:10][CH2:9][C@@:1]12[C@H:8]([CH3:15])[CH2:7][CH2:6]3', 'CC1=C[C@](C)(C)[C@@]23CCC[C@@]12[C@H](C)CC3', '[CH3:14][C:141]1=[CH:135][C@:46]([CH3:27])([CH3:29])[C@@:66]23[CH2:39][CH2:27][CH2:30][C@@:73]12[C@H:44]([CH3:16])[CH2:36][CH2:34]3', '15 17 C:14 15.49 -8.92 C:15 19.12 -8.92 C:12 16.22 -13.92 C:13 14.90 -13.48 C:3 15.09 -11.39 C:10 16.22 -11.30 C:7 19.54 -11.39 C:11 16.46 -12.86 C:6 18.69 -12.56 C:9 16.46 -9.93 C:2 15.94 -10.24 C:8 18.69 -10.24 C:4 15.94 -12.56 C:5 17.32 -12.11 C:1 17.32 -10.68 1 11 1 12 2 -2 13 3 -2 13 4 -1 5 11 2 5 13 1 6 8 1 6 10 1 7 9 1 7 12 1 14 8 -2 9 14 1 15 10 -2 11 15 1 12 15 1 13 14 1 14 15 1', '15 17 C 15.49 -8.92 C 19.12 -8.92 C 16.22 -13.92 C 14.90 -13.48 C 15.09 -11.39 C 16.22 -11.30 C 19.54 -11.39 C 16.46 -12.86 C 18.69 -12.56 C 16.46 -9.93 C 15.94 -10.24 C 18.69 -10.24 C 15.94 -12.56 C 17.32 -12.11 C 17.32 -10.68 1 11 1 12 2 -2 13 3 -2 13 4 -1 5 11 2 5 13 1 6 8 1 6 10 1 7 9 1 7 12 1 14 8 -2 9 14 1 15 10 -2 11 15 1 12 15 1 13 14 1 14 15 1', '15 17 C:14 15.49 -8.92 C:16 19.12 -8.92 C:27 16.22 -13.92 C:29 14.90 -13.48 C:135 15.09 -11.39 C:27 16.22 -11.30 C:36 19.54 -11.39 C:39 16.46 -12.86 C:34 18.69 -12.56 C:30 16.46 -9.93 C:141 15.94 -10.24 C:44 18.69 -10.24 C:46 15.94 -12.56 C:66 17.32 -12.11 C:73 17.32 -10.68 1 11 1 12 2 -2 13 3 -2 13 4 -1 5 11 2 5 13 1 6 8 1 6 10 1 7 9 1 7 12 1 14 8 -2 9 14 1 15 10 -2 11 15 1 12 15 1 13 14 1 14 15 1', 'C15H24', 204.161, 'C', 'ph51_75_1', 4254, '', '', '1', 1, NULL, NULL),
(17056, '14-Hydroxymodhephene', '', 'Terpenoids', 'Sesquiterpenoids', 'Modhephanes', '[CH3:14][C:2]1=[CH:3][C@:4]([CH3:12])([CH2:13]O)[C@@:5]23[CH2:11][CH2:10][CH2:9][C@@:1]12[C@H:8]([CH3:15])[CH2:7][CH2:6]3', 'CC1=C[C@](C)(CO)[C@@]23CCC[C@@]12[C@H](C)CC3', '[CH3:14][C:146]1=[CH:130][C@:52]([CH3:21])([CH2:70]O)[C@@:65]23[CH2:40][CH2:27][CH2:30][C@@:73]12[C@H:43]([CH3:15])[CH2:35][CH2:34]3', '16 18 C:14 15.53 -8.44 C:15 19.16 -8.44 C:12 16.26 -13.44 O 15.22 -14.37 C:3 15.13 -10.91 C:10 16.26 -10.82 C:13 14.94 -13.00 C:7 19.58 -10.91 C:11 16.50 -12.38 C:9 16.50 -9.45 C:6 18.73 -12.08 C:2 15.98 -9.76 C:8 18.73 -9.76 C:4 15.98 -12.08 C:5 17.36 -11.63 C:1 17.36 -10.20 1 12 1 13 2 -2 14 3 -2 4 7 1 5 12 2 5 14 1 6 9 1 6 10 1 14 7 -1 8 11 1 8 13 1 15 9 -2 16 10 -2 11 15 1 12 16 1 13 16 1 14 15 1 15 16 1', '16 18 C 15.53 -8.44 C 19.16 -8.44 C 16.26 -13.44 O 15.22 -14.37 C 15.13 -10.91 C 16.26 -10.82 C 14.94 -13.00 C 19.58 -10.91 C 16.50 -12.38 C 16.50 -9.45 C 18.73 -12.08 C 15.98 -9.76 C 18.73 -9.76 C 15.98 -12.08 C 17.36 -11.63 C 17.36 -10.20 1 12 1 13 2 -2 14 3 -2 4 7 1 5 12 2 5 14 1 6 9 1 6 10 1 14 7 -1 8 11 1 8 13 1 15 9 -2 16 10 -2 11 15 1 12 16 1 13 16 1 14 15 1 15 16 1', '16 18 C:14 15.53 -8.44 C:15 19.16 -8.44 C:21 16.26 -13.44 O 15.22 -14.37 C:130 15.13 -10.91 C:27 16.26 -10.82 C:70 14.94 -13.00 C:35 19.58 -10.91 C:40 16.50 -12.38 C:30 16.50 -9.45 C:34 18.73 -12.08 C:146 15.98 -9.76 C:43 18.73 -9.76 C:52 15.98 -12.08 C:65 17.36 -11.63 C:73 17.36 -10.20 1 12 1 13 2 -2 14 3 -2 4 7 1 5 12 2 5 14 1 6 9 1 6 10 1 14 7 -1 8 11 1 8 13 1 15 9 -2 16 10 -2 11 15 1 12 16 1 13 16 1 14 15 1 15 16 1', 'C15H24O', 220.16, 'C', 'ph51_75_2', 4254, '', '', '1', 1, NULL, NULL),
(17057, '14-Acetoxymodhephene', '', 'Terpenoids', 'Sesquiterpenoids', 'Modhephanes', '[CH3:13002][C:13001](=O)O[CH2:13][C@@:4]1([CH3:12])[CH:3]=[C:2]([CH3:14])[C@:1]23[CH2:9][CH2:10][CH2:11][C@:5]12[CH2:6][CH2:7][C@H:8]3[CH3:15]', 'CC(=O)OC[C@@]1(C)C=C(C)[C@]23CCC[C@]12CC[C@H]3C', '[CH3:21][C:171](=O)O[CH2:72][C@@:49]1([CH3:21])[CH:130]=[C:145]([CH3:14])[C@:73]23[CH2:30][CH2:27][CH2:39][C@:65]12[CH2:34][CH2:35][C@H:43]3[CH3:15]', '19 21 C:13002 15.47 -15.57 C:14 16.55 -7.33 C:15 20.18 -7.33 C:12 17.28 -12.33 O 13.87 -13.73 C:3 16.15 -9.80 C:10 17.28 -9.71 C:7 20.61 -9.80 C:11 17.52 -11.27 C:9 17.52 -8.34 C:6 19.75 -10.97 C:13 15.96 -11.89 O 16.24 -13.27 C:13001 15.19 -14.19 C:2 17.00 -8.65 C:8 19.75 -8.65 C:4 17.00 -10.97 C:5 18.38 -10.52 C:1 18.38 -9.09 1 14 1 2 15 1 16 3 -2 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 18 9 -2 19 10 -2 11 18 1 12 13 1 17 12 -1 13 14 1 15 19 1 16 19 1 17 18 1 18 19 1', '19 21 C 15.47 -15.57 C 16.55 -7.33 C 20.18 -7.33 C 17.28 -12.33 O 13.87 -13.73 C 16.15 -9.80 C 17.28 -9.71 C 20.61 -9.80 C 17.52 -11.27 C 17.52 -8.34 C 19.75 -10.97 C 15.96 -11.89 O 16.24 -13.27 C 15.19 -14.19 C 17.00 -8.65 C 19.75 -8.65 C 17.00 -10.97 C 18.38 -10.52 C 18.38 -9.09 1 14 1 2 15 1 16 3 -2 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 18 9 -2 19 10 -2 11 18 1 12 13 1 17 12 -1 13 14 1 15 19 1 16 19 1 17 18 1 18 19 1', '19 21 C:21 15.47 -15.57 C:14 16.55 -7.33 C:15 20.18 -7.33 C:21 17.28 -12.33 O 13.87 -13.73 C:130 16.15 -9.80 C:27 17.28 -9.71 C:35 20.61 -9.80 C:39 17.52 -11.27 C:30 17.52 -8.34 C:34 19.75 -10.97 C:72 15.96 -11.89 O 16.24 -13.27 C:171 15.19 -14.19 C:145 17.00 -8.65 C:43 19.75 -8.65 C:49 17.00 -10.97 C:65 18.38 -10.52 C:73 18.38 -9.09 1 14 1 2 15 1 16 3 -2 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 18 9 -2 19 10 -2 11 18 1 12 13 1 17 12 -1 13 14 1 15 19 1 16 19 1 17 18 1 18 19 1', 'C17H26O2', 262.181, 'C', 'ph51_75_3', 4254, '', '', '1', 1, NULL, NULL),
(17058, '3,5-Dinitrobenzoate', '', 'Terpenoids', 'Sesquiterpenoids', 'Modhephanes', '[CH3:14][C:2]2=[CH:3][C@:4]([CH3:12])([CH2:13]O[C:13001](=O)[c:13002]1[cH:13007][c:13006](N(=O)=O)[cH:13005][c:13004](N(=O)=O)[cH:13003]1)[C@@:5]34[CH2:11][CH2:10][CH2:9][C@@:1]23[C@H:8]([CH3:15])[CH2:7][CH2:6]4', 'CC2=C[C@](C)(COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[C@@]34CCC[C@@]23[C@H](C)CC4', '[CH3:14][C:146]2=[CH:129][C@:50]([CH3:22])([CH2:74]O[C:162](=O)[c:134]1[cH:129][c:149](N(=O)=O)[cH:123][c:149](N(=O)=O)[cH:129]1)[C@@:65]34[CH2:39][CH2:27][CH2:30][C@@:74]23[C@H:44]([CH3:15])[CH2:35][CH2:35]4', '30 33 C:14 17.34 -4.98 C:15 20.97 -4.98 C:12 18.07 -9.97 O 14.71 -11.38 O 13.10 -15.99 O 14.71 -17.81 O 19.48 -16.85 O 20.24 -14.55 C:3 16.94 -7.45 C:13007 15.21 -14.15 C:13003 17.59 -13.67 C:13005 16.82 -15.99 C:10 18.07 -7.36 C:7 21.39 -7.45 C:11 18.31 -8.91 C:9 18.31 -5.99 C:6 20.54 -8.62 C:13 16.75 -9.53 O 17.03 -10.92 C:2 17.79 -6.30 C:13001 15.98 -11.84 C:13002 16.26 -13.22 C:13006 15.49 -15.52 C:13004 17.87 -15.04 C:8 20.54 -6.30 N 14.44 -16.44 N 19.20 -15.52 C:4 17.79 -8.62 C:5 19.20 -8.17 C:1 19.20 -6.74 1 20 1 25 2 -2 28 3 -2 4 21 2 5 26 2 6 26 2 7 27 2 8 27 2 9 20 2 9 28 1 10 22 1 10 23 2 11 22 2 11 24 1 12 23 1 12 24 2 13 15 1 13 16 1 14 17 1 14 25 1 29 15 -2 30 16 -2 17 29 1 18 19 1 28 18 -1 19 21 1 20 30 1 21 22 1 23 26 1 24 27 1 25 30 1 28 29 1 29 30 1', '30 33 C 17.34 -4.98 C 20.97 -4.98 C 18.07 -9.97 O 14.71 -11.38 O 13.10 -15.99 O 14.71 -17.81 O 19.48 -16.85 O 20.24 -14.55 C 16.94 -7.45 C 15.21 -14.15 C 17.59 -13.67 C 16.82 -15.99 C 18.07 -7.36 C 21.39 -7.45 C 18.31 -8.91 C 18.31 -5.99 C 20.54 -8.62 C 16.75 -9.53 O 17.03 -10.92 C 17.79 -6.30 C 15.98 -11.84 C 16.26 -13.22 C 15.49 -15.52 C 17.87 -15.04 C 20.54 -6.30 N 14.44 -16.44 N 19.20 -15.52 C 17.79 -8.62 C 19.20 -8.17 C 19.20 -6.74 1 20 1 25 2 -2 28 3 -2 4 21 2 5 26 2 6 26 2 7 27 2 8 27 2 9 20 2 9 28 1 10 22 1 10 23 2 11 22 2 11 24 1 12 23 1 12 24 2 13 15 1 13 16 1 14 17 1 14 25 1 29 15 -2 30 16 -2 17 29 1 18 19 1 28 18 -1 19 21 1 20 30 1 21 22 1 23 26 1 24 27 1 25 30 1 28 29 1 29 30 1', '30 33 C:14 17.34 -4.98 C:15 20.97 -4.98 C:22 18.07 -9.97 O 14.71 -11.38 O 13.10 -15.99 O 14.71 -17.81 O 19.48 -16.85 O 20.24 -14.55 C:129 16.94 -7.45 C:129 15.21 -14.15 C:129 17.59 -13.67 C:123 16.82 -15.99 C:27 18.07 -7.36 C:35 21.39 -7.45 C:39 18.31 -8.91 C:30 18.31 -5.99 C:35 20.54 -8.62 C:74 16.75 -9.53 O 17.03 -10.92 C:146 17.79 -6.30 C:162 15.98 -11.84 C:134 16.26 -13.22 C:149 15.49 -15.52 C:149 17.87 -15.04 C:44 20.54 -6.30 N 14.44 -16.44 N 19.20 -15.52 C:50 17.79 -8.62 C:65 19.20 -8.17 C:74 19.20 -6.74 1 20 1 25 2 -2 28 3 -2 4 21 2 5 26 2 6 26 2 7 27 2 8 27 2 9 20 2 9 28 1 10 22 1 10 23 2 11 22 2 11 24 1 12 23 1 12 24 2 13 15 1 13 16 1 14 17 1 14 25 1 29 15 -2 30 16 -2 17 29 1 18 19 1 28 18 -1 19 21 1 20 30 1 21 22 1 23 26 1 24 27 1 25 30 1 28 29 1 29 30 1', 'C22H26N2O6', 414.245, 'C', 'ph51_75_4', 4254, '', '', '1', 1, NULL, NULL),
(17059, 'Dearabinosyl pneumonanthoside', '', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]1=[CH:4][C:3](=O)[CH2:2][C@:1]([CH3:11])([CH3:12])[C@@H:6]1[CH:7]=[CH:8][C@@H:9]([CH3:10])O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'CC1=CC(=O)C[C@](C)(C)[C@@H]1C=C[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O', '[CH3:24][C:166]1=[CH:126][C:202](=O)[CH2:49][C@:37]([CH3:28])([CH3:28])[C@@H:57]1[CH:129]=[CH:138][C@@H:77]([CH3:21])O[C@@H:103]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O', '26 27 C:13 16.05 -15.96 C:10 19.68 -13.87 C:11 12.66 -12.18 C:12 14.65 -12.18 O 11.21 -15.96 O 22.11 -6.86 O 23.31 -11.77 O 23.31 -8.96 O 20.88 -13.17 C:8 17.26 -13.87 C:7 16.05 -13.17 C:4 13.65 -15.96 C:106 20.88 -7.55 C:2 12.42 -13.87 O 18.47 -11.77 O 19.68 -9.66 C:3 12.42 -15.27 C:5 14.85 -15.27 C:9 18.47 -13.17 C:103 22.11 -11.07 C:104 22.11 -9.66 C:102 20.88 -11.77 C:105 20.88 -8.96 C:6 14.85 -13.87 C:101 19.68 -11.07 C:1 13.65 -13.17 1 18 1 2 19 1 26 3 -1 26 4 -2 5 17 2 6 13 1 20 7 -2 21 8 -1 22 9 -1 10 11 2 10 19 1 24 11 -2 12 17 1 12 18 2 23 13 -2 14 17 1 14 26 1 19 15 -2 25 15 -2 16 23 1 16 25 1 18 24 1 20 21 1 20 22 1 21 23 1 22 25 1 24 26 1', '26 27 C 16.05 -15.96 C 19.68 -13.87 C 12.66 -12.18 C 14.65 -12.18 O 11.21 -15.96 O 22.11 -6.86 O 23.31 -11.77 O 23.31 -8.96 O 20.88 -13.17 C 17.26 -13.87 C 16.05 -13.17 C 13.65 -15.96 C 20.88 -7.55 C 12.42 -13.87 O 18.47 -11.77 O 19.68 -9.66 C 12.42 -15.27 C 14.85 -15.27 C 18.47 -13.17 C 22.11 -11.07 C 22.11 -9.66 C 20.88 -11.77 C 20.88 -8.96 C 14.85 -13.87 C 19.68 -11.07 C 13.65 -13.17 1 18 1 2 19 1 26 3 -1 26 4 -2 5 17 2 6 13 1 20 7 -2 21 8 -1 22 9 -1 10 11 2 10 19 1 24 11 -2 12 17 1 12 18 2 23 13 -2 14 17 1 14 26 1 19 15 -2 25 15 -2 16 23 1 16 25 1 18 24 1 20 21 1 20 22 1 21 23 1 22 25 1 24 26 1', '26 27 C:24 16.05 -15.96 C:21 19.68 -13.87 C:28 12.66 -12.18 C:28 14.65 -12.18 O 11.21 -15.96 O 22.11 -6.86 O 23.31 -11.77 O 23.31 -8.96 O 20.88 -13.17 C:138 17.26 -13.87 C:129 16.05 -13.17 C:126 13.65 -15.96 C:63 20.88 -7.55 C:49 12.42 -13.87 O 18.47 -11.77 O 19.68 -9.66 C:202 12.42 -15.27 C:166 14.85 -15.27 C:77 18.47 -13.17 C:78 22.11 -11.07 C:72 22.11 -9.66 C:75 20.88 -11.77 C:78 20.88 -8.96 C:57 14.85 -13.87 C:103 19.68 -11.07 C:37 13.65 -13.17 1 18 1 2 19 1 26 3 -1 26 4 -2 5 17 2 6 13 1 20 7 -2 21 8 -1 22 9 -1 10 11 2 10 19 1 24 11 -2 12 17 1 12 18 2 23 13 -2 14 17 1 14 26 1 19 15 -2 25 15 -2 16 23 1 16 25 1 18 24 1 20 21 1 20 22 1 21 23 1 22 25 1 24 26 1', 'C19H30O7', 370.199, 'M', 'ph50_1219_1', 4255, '', '', '1', 1, NULL, NULL),
(17060, 'Junipeinoloside', '', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]2=[CH:4][C:3](=O)[CH2:2][C@@:1]([CH3:12])([CH2:11]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:6]2[CH:7]=[CH:8][C@@H:9]([CH3:10])O', 'CC2=CC(=O)C[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C=C[C@@H](C)O', '[CH3:24][C:166]2=[CH:126][C:202](=O)[CH2:45][C@@:42]([CH3:21])([CH2:76]O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@@H:51]2[CH:126]=[CH:141][C@@H:69]([CH3:24])O', '27 28 C:13 19.49 -16.31 C:10 23.13 -14.21 C:12 18.09 -12.53 O 14.64 -16.31 O 11.40 -11.28 O 21.91 -12.13 O 15.17 -6.49 O 12.52 -7.21 O 17.21 -8.49 C:8 20.70 -14.21 C:7 19.49 -13.52 C:4 17.09 -16.31 C:106 11.76 -9.93 C:11 16.11 -12.53 C:2 15.87 -14.21 O 16.48 -11.19 O 14.12 -10.55 C:3 15.87 -15.61 C:5 18.29 -15.61 C:9 21.91 -13.52 C:103 14.85 -7.85 C:104 13.50 -8.21 C:102 15.87 -8.84 C:105 13.13 -9.56 C:6 18.29 -14.21 C:101 15.48 -10.19 C:1 17.09 -13.52 1 19 1 2 20 1 27 3 -2 4 18 2 5 13 1 20 6 -2 21 7 -2 22 8 -1 23 9 -1 10 11 2 10 20 1 25 11 -2 12 18 1 12 19 2 24 13 -2 14 16 1 27 14 -1 15 18 1 15 27 1 26 16 -2 17 24 1 17 26 1 19 25 1 21 22 1 21 23 1 22 24 1 23 26 1 25 27 1', '27 28 C 19.49 -16.31 C 23.13 -14.21 C 18.09 -12.53 O 14.64 -16.31 O 11.40 -11.28 O 21.91 -12.13 O 15.17 -6.49 O 12.52 -7.21 O 17.21 -8.49 C 20.70 -14.21 C 19.49 -13.52 C 17.09 -16.31 C 11.76 -9.93 C 16.11 -12.53 C 15.87 -14.21 O 16.48 -11.19 O 14.12 -10.55 C 15.87 -15.61 C 18.29 -15.61 C 21.91 -13.52 C 14.85 -7.85 C 13.50 -8.21 C 15.87 -8.84 C 13.13 -9.56 C 18.29 -14.21 C 15.48 -10.19 C 17.09 -13.52 1 19 1 2 20 1 27 3 -2 4 18 2 5 13 1 20 6 -2 21 7 -2 22 8 -1 23 9 -1 10 11 2 10 20 1 25 11 -2 12 18 1 12 19 2 24 13 -2 14 16 1 27 14 -1 15 18 1 15 27 1 26 16 -2 17 24 1 17 26 1 19 25 1 21 22 1 21 23 1 22 24 1 23 26 1 25 27 1', '27 28 C:24 19.49 -16.31 C:24 23.13 -14.21 C:21 18.09 -12.53 O 14.64 -16.31 O 11.40 -11.28 O 21.91 -12.13 O 15.17 -6.49 O 12.52 -7.21 O 17.21 -8.49 C:141 20.70 -14.21 C:126 19.49 -13.52 C:126 17.09 -16.31 C:63 11.76 -9.93 C:76 16.11 -12.53 C:45 15.87 -14.21 O 16.48 -11.19 O 14.12 -10.55 C:202 15.87 -15.61 C:166 18.29 -15.61 C:69 21.91 -13.52 C:78 14.85 -7.85 C:72 13.50 -8.21 C:75 15.87 -8.84 C:78 13.13 -9.56 C:51 18.29 -14.21 C:105 15.48 -10.19 C:42 17.09 -13.52 1 19 1 2 20 1 27 3 -2 4 18 2 5 13 1 20 6 -2 21 7 -2 22 8 -1 23 9 -1 10 11 2 10 20 1 25 11 -2 12 18 1 12 19 2 24 13 -2 14 16 1 27 14 -1 15 18 1 15 27 1 26 16 -2 17 24 1 17 26 1 19 25 1 21 22 1 21 23 1 22 24 1 23 26 1 25 27 1', 'C19H30O8', 386.198, 'M', 'ph50_1219_2', 4255, '', '', '1', 1, NULL, NULL),
(17061, '6-Hydroxy-junipeionoloside', '', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]2=[CH:4][C:3](=O)[CH2:2][C@@:1]([CH3:12])([CH2:11]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:6]2(O)[CH:7]=[CH:8][C@@H:9]([CH3:10])O', 'CC2=CC(=O)C[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(O)C=C[C@@H](C)O', '[CH3:20][C:168]2=[CH:129][C:202](=O)[CH2:46][C@@:46]([CH3:20])([CH2:75]O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:79]2(O)[CH:131]=[CH:138][C@@H:69]([CH3:24])O', '28 29 C:13 19.45 -16.32 C:10 23.09 -14.22 C:12 18.05 -12.54 O 14.60 -16.32 O 11.36 -11.29 O 21.87 -12.14 O 15.13 -6.49 O 12.48 -7.21 O 17.17 -8.49 O 19.45 -14.91 C:8 20.66 -14.22 C:7 19.45 -13.53 C:4 17.05 -16.32 C:106 11.72 -9.93 C:11 16.07 -12.54 C:2 15.83 -14.22 O 16.44 -11.20 O 14.08 -10.56 C:3 15.83 -15.62 C:5 18.25 -15.62 C:9 21.87 -13.53 C:103 14.81 -7.85 C:104 13.46 -8.21 C:102 15.83 -8.84 C:105 13.09 -9.56 C:101 15.44 -10.19 C:1 17.05 -13.53 C:6 18.25 -14.22 1 20 1 2 21 1 27 3 -2 4 19 2 5 14 1 21 6 -2 22 7 -2 23 8 -1 24 9 -1 28 10 -1 11 12 2 11 21 1 28 12 -2 13 19 1 13 20 2 25 14 -2 15 17 1 27 15 -1 16 19 1 16 27 1 26 17 -2 18 25 1 18 26 1 20 28 1 22 23 1 22 24 1 23 25 1 24 26 1 27 28 1', '28 29 C 19.45 -16.32 C 23.09 -14.22 C 18.05 -12.54 O 14.60 -16.32 O 11.36 -11.29 O 21.87 -12.14 O 15.13 -6.49 O 12.48 -7.21 O 17.17 -8.49 O 19.45 -14.91 C 20.66 -14.22 C 19.45 -13.53 C 17.05 -16.32 C 11.72 -9.93 C 16.07 -12.54 C 15.83 -14.22 O 16.44 -11.20 O 14.08 -10.56 C 15.83 -15.62 C 18.25 -15.62 C 21.87 -13.53 C 14.81 -7.85 C 13.46 -8.21 C 15.83 -8.84 C 13.09 -9.56 C 15.44 -10.19 C 17.05 -13.53 C 18.25 -14.22 1 20 1 2 21 1 27 3 -2 4 19 2 5 14 1 21 6 -2 22 7 -2 23 8 -1 24 9 -1 28 10 -1 11 12 2 11 21 1 28 12 -2 13 19 1 13 20 2 25 14 -2 15 17 1 27 15 -1 16 19 1 16 27 1 26 17 -2 18 25 1 18 26 1 20 28 1 22 23 1 22 24 1 23 25 1 24 26 1 27 28 1', '28 29 C:20 19.45 -16.32 C:24 23.09 -14.22 C:20 18.05 -12.54 O 14.60 -16.32 O 11.36 -11.29 O 21.87 -12.14 O 15.13 -6.49 O 12.48 -7.21 O 17.17 -8.49 O 19.45 -14.91 C:138 20.66 -14.22 C:131 19.45 -13.53 C:129 17.05 -16.32 C:63 11.72 -9.93 C:75 16.07 -12.54 C:46 15.83 -14.22 O 16.44 -11.20 O 14.08 -10.56 C:202 15.83 -15.62 C:168 18.25 -15.62 C:69 21.87 -13.53 C:78 14.81 -7.85 C:72 13.46 -8.21 C:75 15.83 -8.84 C:78 13.09 -9.56 C:105 15.44 -10.19 C:46 17.05 -13.53 C:79 18.25 -14.22 1 20 1 2 21 1 27 3 -2 4 19 2 5 14 1 21 6 -2 22 7 -2 23 8 -1 24 9 -1 28 10 -1 11 12 2 11 21 1 28 12 -2 13 19 1 13 20 2 25 14 -2 15 17 1 27 15 -1 16 19 1 16 27 1 26 17 -2 18 25 1 18 26 1 20 28 1 22 23 1 22 24 1 23 25 1 24 26 1 27 28 1', 'C19H30O9', 402.198, 'M', 'ph50_1219_3', 4255, '', '', '1', 1, NULL, NULL),
(17062, 'Roseoside', '', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]1=[CH:4][C:3](=O)[CH2:2][C@:1]([CH3:11])([CH3:12])[C@:6]1(O)[CH:7]=[CH:8][C@@H:9]([CH3:10])O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'CC1=CC(=O)C[C@](C)(C)[C@]1(O)C=C[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O', '[CH3:20][C:167]1=[CH:127][C:201](=O)[CH2:51][C@:42]([CH3:24])([CH3:25])[C@:80]1(O)[CH:134]=[CH:134][C@@H:75]([CH3:22])O[C@@H:101]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O', '27 28 C:13 16.05 -15.96 C:10 19.67 -13.86 C:11 12.65 -12.17 C:12 14.65 -12.17 O 11.20 -15.96 O 22.10 -6.85 O 23.30 -11.76 O 23.30 -8.95 O 20.87 -13.16 O 16.05 -14.58 C:8 17.25 -13.86 C:7 16.05 -13.16 C:4 13.64 -15.96 C:106 20.87 -7.54 C:2 12.41 -13.86 O 18.46 -11.76 O 19.67 -9.65 C:3 12.41 -15.27 C:5 14.85 -15.27 C:9 18.46 -13.16 C:103 22.10 -11.06 C:104 22.10 -9.65 C:102 20.87 -11.76 C:105 20.87 -8.95 C:101 19.67 -11.06 C:1 13.64 -13.16 C:6 14.85 -13.86 1 19 1 2 20 1 26 3 -1 26 4 -2 5 18 2 6 14 1 21 7 -2 22 8 -1 23 9 -1 27 10 -1 11 12 2 11 20 1 27 12 -2 13 18 1 13 19 2 24 14 -2 15 18 1 15 26 1 20 16 -2 25 16 -2 17 24 1 17 25 1 19 27 1 21 22 1 21 23 1 22 24 1 23 25 1 26 27 1', '27 28 C 16.05 -15.96 C 19.67 -13.86 C 12.65 -12.17 C 14.65 -12.17 O 11.20 -15.96 O 22.10 -6.85 O 23.30 -11.76 O 23.30 -8.95 O 20.87 -13.16 O 16.05 -14.58 C 17.25 -13.86 C 16.05 -13.16 C 13.64 -15.96 C 20.87 -7.54 C 12.41 -13.86 O 18.46 -11.76 O 19.67 -9.65 C 12.41 -15.27 C 14.85 -15.27 C 18.46 -13.16 C 22.10 -11.06 C 22.10 -9.65 C 20.87 -11.76 C 20.87 -8.95 C 19.67 -11.06 C 13.64 -13.16 C 14.85 -13.86 1 19 1 2 20 1 26 3 -1 26 4 -2 5 18 2 6 14 1 21 7 -2 22 8 -1 23 9 -1 27 10 -1 11 12 2 11 20 1 27 12 -2 13 18 1 13 19 2 24 14 -2 15 18 1 15 26 1 20 16 -2 25 16 -2 17 24 1 17 25 1 19 27 1 21 22 1 21 23 1 22 24 1 23 25 1 26 27 1', '27 28 C:20 16.05 -15.96 C:22 19.67 -13.86 C:24 12.65 -12.17 C:25 14.65 -12.17 O 11.20 -15.96 O 22.10 -6.85 O 23.30 -11.76 O 23.30 -8.95 O 20.87 -13.16 O 16.05 -14.58 C:134 17.25 -13.86 C:134 16.05 -13.16 C:127 13.64 -15.96 C:63 20.87 -7.54 C:51 12.41 -13.86 O 18.46 -11.76 O 19.67 -9.65 C:201 12.41 -15.27 C:167 14.85 -15.27 C:75 18.46 -13.16 C:78 22.10 -11.06 C:72 22.10 -9.65 C:75 20.87 -11.76 C:78 20.87 -8.95 C:101 19.67 -11.06 C:42 13.64 -13.16 C:80 14.85 -13.86 1 19 1 2 20 1 26 3 -1 26 4 -2 5 18 2 6 14 1 21 7 -2 22 8 -1 23 9 -1 27 10 -1 11 12 2 11 20 1 27 12 -2 13 18 1 13 19 2 24 14 -2 15 18 1 15 26 1 20 16 -2 25 16 -2 17 24 1 17 25 1 19 27 1 21 22 1 21 23 1 22 24 1 23 25 1 26 27 1', 'C19H30O8', 386.198, 'M', 'ph50_1219_4', 4255, '', '', '1', 1, NULL, NULL),
(17063, '4''-O-β-D-glucopyranoside', '', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH3:15][C:9]([CH:8]=[CH:7][C@@:5]1(O)[C@@:4]3([CH3:13])[CH2:12]O[C@:6]1([CH3:14])[CH2:1][C@H:2](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:3]3)=[CH:10][C:11](=O)O', 'CC(C=C[C@@]1(O)[C@@]3(C)CO[C@]1(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3)=CC(=O)O', '[CH3:21][C:150]([CH:132]=[CH:135][C@@:83]1(O)[C@@:50]3([CH3:16])[CH2:77]O[C@:88]1([CH3:20])[CH2:43][C@H:74](O[C@@H:103]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[CH2:43]3)=[CH:121][C:9999](=O)O', '31 33 C:15 20.91 -16.37 C:13 15.94 -16.37 C:14 18.41 -12.12 O 23.40 -16.37 O 9.86 -8.61 O 24.63 -14.26 O 15.94 -7.91 O 13.49 -6.51 O 15.94 -10.72 O 18.41 -13.53 C:8 19.66 -14.26 C:7 18.41 -14.98 C:10 22.15 -14.26 C:106 11.07 -7.91 C:12 15.41 -14.03 C:3 14.70 -14.26 C:1 15.94 -12.12 O 15.82 -12.82 O 13.49 -12.12 O 12.28 -10.01 C:9 20.91 -14.98 C:11 23.40 -14.98 C:2 14.70 -12.82 C:103 14.70 -8.61 C:104 13.49 -7.91 C:102 14.70 -10.01 C:105 12.28 -8.61 C:101 13.49 -10.72 C:4 15.94 -14.98 C:6 17.15 -12.82 C:5 17.15 -14.26 1 21 1 29 2 -1 30 3 -1 4 22 2 5 14 1 6 22 1 24 7 -2 25 8 -1 26 9 -1 31 10 -2 11 12 2 11 21 1 31 12 -1 13 21 2 13 22 1 27 14 -2 15 18 1 15 29 1 16 23 1 16 29 1 17 23 1 17 30 1 18 30 1 23 19 -1 28 19 -2 20 27 1 20 28 1 24 25 1 24 26 1 25 27 1 26 28 1 29 31 1 30 31 1', '31 33 C 20.91 -16.37 C 15.94 -16.37 C 18.41 -12.12 O 23.40 -16.37 O 9.86 -8.61 O 24.63 -14.26 O 15.94 -7.91 O 13.49 -6.51 O 15.94 -10.72 O 18.41 -13.53 C 19.66 -14.26 C 18.41 -14.98 C 22.15 -14.26 C 11.07 -7.91 C 15.41 -14.03 C 14.70 -14.26 C 15.94 -12.12 O 15.82 -12.82 O 13.49 -12.12 O 12.28 -10.01 C 20.91 -14.98 C 23.40 -14.98 C 14.70 -12.82 C 14.70 -8.61 C 13.49 -7.91 C 14.70 -10.01 C 12.28 -8.61 C 13.49 -10.72 C 15.94 -14.98 C 17.15 -12.82 C 17.15 -14.26 1 21 1 29 2 -1 30 3 -1 4 22 2 5 14 1 6 22 1 24 7 -2 25 8 -1 26 9 -1 31 10 -2 11 12 2 11 21 1 31 12 -1 13 21 2 13 22 1 27 14 -2 15 18 1 15 29 1 16 23 1 16 29 1 17 23 1 17 30 1 18 30 1 23 19 -1 28 19 -2 20 27 1 20 28 1 24 25 1 24 26 1 25 27 1 26 28 1 29 31 1 30 31 1', '31 33 C:21 20.91 -16.37 C:16 15.94 -16.37 C:20 18.41 -12.12 O 23.40 -16.37 O 9.86 -8.61 O 24.63 -14.26 O 15.94 -7.91 O 13.49 -6.51 O 15.94 -10.72 O 18.41 -13.53 C:132 19.66 -14.26 C:135 18.41 -14.98 C:121 22.15 -14.26 C:63 11.07 -7.91 C:77 15.41 -14.03 C:43 14.70 -14.26 C:43 15.94 -12.12 O 15.82 -12.82 O 13.49 -12.12 O 12.28 -10.01 C:150 20.91 -14.98 C 23.40 -14.98 C:74 14.70 -12.82 C:78 14.70 -8.61 C:72 13.49 -7.91 C:75 14.70 -10.01 C:78 12.28 -8.61 C:103 13.49 -10.72 C:50 15.94 -14.98 C:88 17.15 -12.82 C:83 17.15 -14.26 1 21 1 29 2 -1 30 3 -1 4 22 2 5 14 1 6 22 1 24 7 -2 25 8 -1 26 9 -1 31 10 -2 11 12 2 11 21 1 31 12 -1 13 21 2 13 22 1 27 14 -2 15 18 1 15 29 1 16 23 1 16 29 1 17 23 1 17 30 1 18 30 1 23 19 -1 28 19 -2 20 27 1 20 28 1 24 25 1 24 26 1 25 27 1 26 28 1 29 31 1 30 31 1', 'C21H32O10', 444.219, 'M', 'ph50_1219_5', 4255, '', '4', '1', 1, NULL, NULL),
(17064, 'Karatavicinol', '', 'Terpenoids', 'Merosesquiterpenoids', 'Farnesanes', '[CH3:14][C:7](=[CH:6][CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][CH2:1]O[c:107]2[cH:106][cH:105][c:110]1[cH:104][cH:103][c:102](=O)o[c:109]1[cH:108]2)[CH2:8][CH2:9][CH:10](O)[C:11]([CH3:13])([CH3:12])O', 'CC(=CCCC(C)=CCOc2ccc1ccc(=O)oc1c2)CCC(O)C(C)(C)O', '[CH3:16][C:136](=[CH:124][CH2:30][CH2:37][C:144]([CH3:26])=[CH:118][CH2:17]O[c:161]2[cH:113][cH:129][c:113]1[cH:144][cH:112][c:162](=O)o[c:156]1[cH:102]2)[CH2:39][CH2:26][CH:78](O)[C:73]([CH3:17])([CH3:24])O', '29 30 C:14 13.63 -11.77 C:15 18.49 -11.77 C:13 8.78 -11.77 C:12 7.57 -13.87 O 25.76 -7.57 O 10.01 -15.27 O 7.57 -12.47 C:6 14.84 -13.87 C:2 19.71 -13.87 C:106 24.55 -13.87 C:103 26.97 -9.67 C:105 25.76 -13.17 C:104 26.97 -11.07 C:108 23.33 -11.77 C:5 16.06 -13.17 C:1 20.92 -13.17 C:4 17.28 -13.87 C:8 12.42 -13.87 C:9 11.21 -13.17 O 22.13 -13.87 O 24.55 -9.67 C:7 13.63 -13.17 C:3 18.49 -13.17 C:107 23.33 -13.17 C:102 25.76 -8.97 C:110 25.76 -11.77 C:109 24.55 -11.07 C:10 10.01 -13.87 C:11 8.78 -13.17 1 22 1 2 23 1 3 29 1 4 29 1 5 25 2 6 28 1 7 29 1 8 15 1 8 22 2 9 16 1 9 23 2 10 12 2 10 24 1 11 13 2 11 25 1 12 26 1 13 26 1 14 24 2 14 27 1 15 17 1 16 20 1 17 23 1 18 19 1 18 22 1 19 28 1 20 24 1 21 25 1 21 27 1 26 27 2 28 29 1', '29 30 C 13.63 -11.77 C 18.49 -11.77 C 8.78 -11.77 C 7.57 -13.87 O 25.76 -7.57 O 10.01 -15.27 O 7.57 -12.47 C 14.84 -13.87 C 19.71 -13.87 C 24.55 -13.87 C 26.97 -9.67 C 25.76 -13.17 C 26.97 -11.07 C 23.33 -11.77 C 16.06 -13.17 C 20.92 -13.17 C 17.28 -13.87 C 12.42 -13.87 C 11.21 -13.17 O 22.13 -13.87 O 24.55 -9.67 C 13.63 -13.17 C 18.49 -13.17 C 23.33 -13.17 C 25.76 -8.97 C 25.76 -11.77 C 24.55 -11.07 C 10.01 -13.87 C 8.78 -13.17 1 22 1 2 23 1 3 29 1 4 29 1 5 25 2 6 28 1 7 29 1 8 15 1 8 22 2 9 16 1 9 23 2 10 12 2 10 24 1 11 13 2 11 25 1 12 26 1 13 26 1 14 24 2 14 27 1 15 17 1 16 20 1 17 23 1 18 19 1 18 22 1 19 28 1 20 24 1 21 25 1 21 27 1 26 27 2 28 29 1', '29 30 C:16 13.63 -11.77 C:26 18.49 -11.77 C:17 8.78 -11.77 C:24 7.57 -13.87 O 25.76 -7.57 O 10.01 -15.27 O 7.57 -12.47 C:124 14.84 -13.87 C:118 19.71 -13.87 C:113 24.55 -13.87 C:112 26.97 -9.67 C:129 25.76 -13.17 C:144 26.97 -11.07 C:102 23.33 -11.77 C:30 16.06 -13.17 C:17 20.92 -13.17 C:37 17.28 -13.87 C:39 12.42 -13.87 C:26 11.21 -13.17 O 22.13 -13.87 O 24.55 -9.67 C:136 13.63 -13.17 C:144 18.49 -13.17 C:161 23.33 -13.17 C:162 25.76 -8.97 C:113 25.76 -11.77 C:156 24.55 -11.07 C:78 10.01 -13.87 C:73 8.78 -13.17 1 22 1 2 23 1 3 29 1 4 29 1 5 25 2 6 28 1 7 29 1 8 15 1 8 22 2 9 16 1 9 23 2 10 12 2 10 24 1 11 13 2 11 25 1 12 26 1 13 26 1 14 24 2 14 27 1 15 17 1 16 20 1 17 23 1 18 19 1 18 22 1 19 28 1 20 24 1 21 25 1 21 27 1 26 27 2 28 29 1', 'C24H32O5', 400.254, 'C', 'ph50_109_2', 4256, '', '', '1', 1, NULL, NULL),
(17065, '6,7-Dihydroxykaratavicinol', '', 'Terpenoids', 'Merosesquiterpenoids', 'Farnesanes', '[CH3:15][C:3](=[CH:2][CH2:1]O[c:107]2[cH:106][cH:105][c:110]1[cH:104][cH:103][c:102](=O)o[c:109]1[cH:108]2)[CH2:4][CH2:5][CH:6](O)[C:7]([CH3:14])(O)[CH2:8][CH2:9][CH:10](O)[C:11]([CH3:13])([CH3:12])O', 'CC(=CCOc2ccc1ccc(=O)oc1c2)CCC(O)C(C)(O)CCC(O)C(C)(C)O', '[CH3:28][C:143](=[CH:119][CH2:18]O[c:162]2[cH:114][cH:130][c:113]1[cH:144][cH:114][c:163](=O)o[c:156]1[cH:102]2)[CH2:36][CH2:32][CH:84](O)[C:87]([CH3:26])(O)[CH2:30][CH2:28][CH:76](O)[C:72]([CH3:18])([CH3:24])O', '31 32 C:15 18.49 -11.77 C:13 8.78 -11.77 C:12 7.57 -13.87 C:14 14.33 -11.96 O 25.76 -7.57 O 10.01 -15.27 O 14.83 -15.27 O 7.57 -12.47 O 12.93 -11.96 C:2 19.71 -13.87 C:106 24.55 -13.87 C:103 26.97 -9.67 C:105 25.76 -13.17 C:104 26.97 -11.07 C:108 23.33 -11.77 C:1 20.92 -13.17 C:4 17.28 -13.87 C:5 16.06 -13.17 C:9 11.21 -13.17 C:8 12.42 -13.87 O 22.13 -13.87 O 24.55 -9.67 C:3 18.49 -13.17 C:107 23.33 -13.17 C:102 25.76 -8.97 C:110 25.76 -11.77 C:109 24.55 -11.07 C:10 10.01 -13.87 C:6 14.83 -13.87 C:11 8.78 -13.17 C:7 13.63 -13.17 1 23 1 2 30 1 3 30 1 4 31 1 5 25 2 6 28 1 7 29 1 8 30 1 9 31 1 10 16 1 10 23 2 11 13 2 11 24 1 12 14 2 12 25 1 13 26 1 14 26 1 15 24 2 15 27 1 16 21 1 17 18 1 17 23 1 18 29 1 19 20 1 19 28 1 20 31 1 21 24 1 22 25 1 22 27 1 26 27 2 28 30 1 29 31 1', '31 32 C 18.49 -11.77 C 8.78 -11.77 C 7.57 -13.87 C 14.33 -11.96 O 25.76 -7.57 O 10.01 -15.27 O 14.83 -15.27 O 7.57 -12.47 O 12.93 -11.96 C 19.71 -13.87 C 24.55 -13.87 C 26.97 -9.67 C 25.76 -13.17 C 26.97 -11.07 C 23.33 -11.77 C 20.92 -13.17 C 17.28 -13.87 C 16.06 -13.17 C 11.21 -13.17 C 12.42 -13.87 O 22.13 -13.87 O 24.55 -9.67 C 18.49 -13.17 C 23.33 -13.17 C 25.76 -8.97 C 25.76 -11.77 C 24.55 -11.07 C 10.01 -13.87 C 14.83 -13.87 C 8.78 -13.17 C 13.63 -13.17 1 23 1 2 30 1 3 30 1 4 31 1 5 25 2 6 28 1 7 29 1 8 30 1 9 31 1 10 16 1 10 23 2 11 13 2 11 24 1 12 14 2 12 25 1 13 26 1 14 26 1 15 24 2 15 27 1 16 21 1 17 18 1 17 23 1 18 29 1 19 20 1 19 28 1 20 31 1 21 24 1 22 25 1 22 27 1 26 27 2 28 30 1 29 31 1', '31 32 C:28 18.49 -11.77 C:18 8.78 -11.77 C:24 7.57 -13.87 C:26 14.33 -11.96 O 25.76 -7.57 O 10.01 -15.27 O 14.83 -15.27 O 7.57 -12.47 O 12.93 -11.96 C:119 19.71 -13.87 C:114 24.55 -13.87 C:114 26.97 -9.67 C:130 25.76 -13.17 C:144 26.97 -11.07 C:102 23.33 -11.77 C:18 20.92 -13.17 C:36 17.28 -13.87 C:32 16.06 -13.17 C:28 11.21 -13.17 C:30 12.42 -13.87 O 22.13 -13.87 O 24.55 -9.67 C:143 18.49 -13.17 C:162 23.33 -13.17 C:163 25.76 -8.97 C:113 25.76 -11.77 C:156 24.55 -11.07 C:76 10.01 -13.87 C:84 14.83 -13.87 C:72 8.78 -13.17 C:87 13.63 -13.17 1 23 1 2 30 1 3 30 1 4 31 1 5 25 2 6 28 1 7 29 1 8 30 1 9 31 1 10 16 1 10 23 2 11 13 2 11 24 1 12 14 2 12 25 1 13 26 1 14 26 1 15 24 2 15 27 1 16 21 1 17 18 1 17 23 1 18 29 1 19 20 1 19 28 1 20 31 1 21 24 1 22 25 1 22 27 1 26 27 2 28 30 1 29 31 1', 'C24H34O7', 434.253, 'C', 'ph50_109_3', 4256, '', '', '1', 1, NULL, NULL),
(17066, '', '', 'Terpenoids', 'Merosesquiterpenoids', 'Miscellanea', '[CH3:13][C@H:4]3[C:3](=O)[CH2:2][CH2:1][C@@:10]4([CH3:15])[C@H:9]([CH2:11]O[c:107]2[cH:106][cH:105][c:110]1[cH:104][cH:103][c:102](=O)o[c:109]1[cH:108]2)[C@H:8]([CH3:12])[C@H:7](O)[CH2:6][C@@:5]34[CH3:14]', 'C[C@H]3C(=O)CC[C@@]4(C)[C@H](COc2ccc1ccc(=O)oc1c2)[C@H](C)[C@H](O)C[C@@]34C', '[CH3:18][C@H:48]3[C:214](=O)[CH2:38][CH2:33][C@@:40]4([CH3:16])[C@H:38]([CH2:68]O[c:162]2[cH:113][cH:129][c:113]1[cH:143][cH:113][c:163](=O)o[c:156]1[cH:101]2)[C@H:34]([CH3:19])[C@H:72](O)[CH2:38][C@@:45]34[CH3:9]', '29 32 C:13 14.82 -17.70 C:12 19.68 -13.51 C:15 16.01 -12.80 C:14 16.01 -17.02 O 12.36 -16.31 O 22.09 -5.14 O 19.68 -16.31 C:106 17.25 -9.31 C:103 19.68 -5.14 C:105 17.25 -7.94 C:104 18.48 -5.83 C:108 19.68 -9.31 C:2 13.57 -14.24 C:1 14.82 -13.51 C:11 17.25 -12.10 C:6 17.25 -16.31 O 18.48 -11.41 O 20.86 -7.23 C:3 13.57 -15.63 C:107 18.48 -10.02 C:102 20.86 -5.83 C:110 18.48 -7.23 C:109 19.68 -7.94 C:4 14.82 -16.31 C:7 18.48 -15.63 C:8 18.48 -14.24 C:9 17.25 -13.51 C:10 16.01 -14.24 C:5 16.01 -15.63 24 1 -1 26 2 -2 28 3 -2 29 4 -2 5 19 2 6 21 2 25 7 -2 8 10 2 8 20 1 9 11 2 9 21 1 10 22 1 11 22 1 12 20 2 12 23 1 13 14 1 13 19 1 14 28 1 15 17 1 27 15 -2 16 25 1 16 29 1 17 20 1 18 21 1 18 23 1 19 24 1 22 23 2 24 29 1 25 26 1 26 27 1 27 28 1 28 29 1', '29 32 C 14.82 -17.70 C 19.68 -13.51 C 16.01 -12.80 C 16.01 -17.02 O 12.36 -16.31 O 22.09 -5.14 O 19.68 -16.31 C 17.25 -9.31 C 19.68 -5.14 C 17.25 -7.94 C 18.48 -5.83 C 19.68 -9.31 C 13.57 -14.24 C 14.82 -13.51 C 17.25 -12.10 C 17.25 -16.31 O 18.48 -11.41 O 20.86 -7.23 C 13.57 -15.63 C 18.48 -10.02 C 20.86 -5.83 C 18.48 -7.23 C 19.68 -7.94 C 14.82 -16.31 C 18.48 -15.63 C 18.48 -14.24 C 17.25 -13.51 C 16.01 -14.24 C 16.01 -15.63 24 1 -1 26 2 -2 28 3 -2 29 4 -2 5 19 2 6 21 2 25 7 -2 8 10 2 8 20 1 9 11 2 9 21 1 10 22 1 11 22 1 12 20 2 12 23 1 13 14 1 13 19 1 14 28 1 15 17 1 27 15 -2 16 25 1 16 29 1 17 20 1 18 21 1 18 23 1 19 24 1 22 23 2 24 29 1 25 26 1 26 27 1 27 28 1 28 29 1', '29 32 C:18 14.82 -17.70 C:19 19.68 -13.51 C:16 16.01 -12.80 C:9 16.01 -17.02 O 12.36 -16.31 O 22.09 -5.14 O 19.68 -16.31 C:113 17.25 -9.31 C:113 19.68 -5.14 C:129 17.25 -7.94 C:143 18.48 -5.83 C:101 19.68 -9.31 C:38 13.57 -14.24 C:33 14.82 -13.51 C:68 17.25 -12.10 C:38 17.25 -16.31 O 18.48 -11.41 O 20.86 -7.23 C:214 13.57 -15.63 C:162 18.48 -10.02 C:163 20.86 -5.83 C:113 18.48 -7.23 C:156 19.68 -7.94 C:48 14.82 -16.31 C:72 18.48 -15.63 C:34 18.48 -14.24 C:38 17.25 -13.51 C:40 16.01 -14.24 C:45 16.01 -15.63 24 1 -1 26 2 -2 28 3 -2 29 4 -2 5 19 2 6 21 2 25 7 -2 8 10 2 8 20 1 9 11 2 9 21 1 10 22 1 11 22 1 12 20 2 12 23 1 13 14 1 13 19 1 14 28 1 15 17 1 27 15 -2 16 25 1 16 29 1 17 20 1 18 21 1 18 23 1 19 24 1 22 23 2 24 29 1 25 26 1 26 27 1 27 28 1 28 29 1', 'C24H30O5', 398.254, 'C', 'ph50_109_4', 4256, '', '', '1', 1, NULL, NULL),
(17067, 'Dendronesterone A', '', 'Steroids', 'Cholestanes', '', '[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@@:17]([H])([C@H:20]([CH3:21])[CH:22]=[CH:23][CH2:24][CH:25]([CH3:26])[CH3:27])[CH2:16][CH2:15][C@@:14]12[H])[C@@:10]3([CH3:19])[CH:1]=[CH:2][C:3](=O)[CH2:4]4', '[H][C@@]34CC[C@]1([H])[C@]([H])(CC[C@]2(C)[C@@]([H])([C@H](C)C=CCC(C)C)CC[C@@]12[H])[C@@]3(C)C=CC(=O)C4', '[H][C@@:44]34[CH2:29][CH2:31][C@:36]1([H])[C@:50]([H])([CH2:21][CH2:40][C@:43]2([CH3:12])[C@@:56]([H])([C@H:40]([CH3:21])[CH:138]=[CH:127][CH2:42][CH:29]([CH3:22])[CH3:22])[CH2:28][CH2:24][C@@:57]12[H])[C@@:39]3([CH3:13])[CH:159]=[CH:127][C:200](=O)[CH2:41]4', '33 36 H 13.16 -15.24 H 18.35 -11.01 H 14.48 -12.95 H 15.73 -11.52 H 17.04 -12.95 C:26 24.99 -9.87 C:27 23.11 -11.52 C:21 17.84 -7.56 C:19 13.16 -11.16 C:18 17.04 -9.01 O 9.49 -14.88 C:23 21.17 -9.40 C:2 10.67 -12.63 C:22 20.21 -8.35 C:1 11.91 -11.88 C:24 22.58 -9.09 C:6 14.48 -14.88 C:16 19.19 -11.16 C:7 15.73 -14.14 C:15 18.35 -12.30 C:11 14.48 -10.46 C:12 15.73 -9.71 C:4 11.91 -14.88 C:3 10.67 -14.14 C:25 23.55 -10.21 C:20 18.79 -8.64 C:5 13.16 -14.14 C:17 18.35 -10.00 C:10 13.16 -12.63 C:9 14.48 -11.88 C:8 15.73 -12.63 C:14 17.04 -11.88 C:13 17.04 -10.46 27 1 -2 28 2 -2 30 3 -2 31 4 -1 32 5 -2 6 25 1 7 25 1 26 8 -2 29 9 -1 33 10 -1 11 24 2 12 14 2 12 16 1 13 15 2 13 24 1 14 26 1 15 29 1 16 25 1 17 19 1 17 27 1 18 20 1 18 28 1 19 31 1 20 32 1 21 22 1 21 30 1 22 33 1 23 24 1 23 27 1 26 28 1 27 29 1 28 33 1 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 H 13.16 -15.24 H 18.35 -11.01 H 14.48 -12.95 H 15.73 -11.52 H 17.04 -12.95 C 24.99 -9.87 C 23.11 -11.52 C 17.84 -7.56 C 13.16 -11.16 C 17.04 -9.01 O 9.49 -14.88 C 21.17 -9.40 C 10.67 -12.63 C 20.21 -8.35 C 11.91 -11.88 C 22.58 -9.09 C 14.48 -14.88 C 19.19 -11.16 C 15.73 -14.14 C 18.35 -12.30 C 14.48 -10.46 C 15.73 -9.71 C 11.91 -14.88 C 10.67 -14.14 C 23.55 -10.21 C 18.79 -8.64 C 13.16 -14.14 C 18.35 -10.00 C 13.16 -12.63 C 14.48 -11.88 C 15.73 -12.63 C 17.04 -11.88 C 17.04 -10.46 27 1 -2 28 2 -2 30 3 -2 31 4 -1 32 5 -2 6 25 1 7 25 1 26 8 -2 29 9 -1 33 10 -1 11 24 2 12 14 2 12 16 1 13 15 2 13 24 1 14 26 1 15 29 1 16 25 1 17 19 1 17 27 1 18 20 1 18 28 1 19 31 1 20 32 1 21 22 1 21 30 1 22 33 1 23 24 1 23 27 1 26 28 1 27 29 1 28 33 1 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 H 13.16 -15.24 H 18.35 -11.01 H 14.48 -12.95 H 15.73 -11.52 H 17.04 -12.95 C:22 24.99 -9.87 C:22 23.11 -11.52 C:21 17.84 -7.56 C:13 13.16 -11.16 C:12 17.04 -9.01 O 9.49 -14.88 C:127 21.17 -9.40 C:127 10.67 -12.63 C:138 20.21 -8.35 C:159 11.91 -11.88 C:42 22.58 -9.09 C:29 14.48 -14.88 C:28 19.19 -11.16 C:31 15.73 -14.14 C:24 18.35 -12.30 C:21 14.48 -10.46 C:40 15.73 -9.71 C:41 11.91 -14.88 C:200 10.67 -14.14 C:29 23.55 -10.21 C:40 18.79 -8.64 C:44 13.16 -14.14 C:56 18.35 -10.00 C:39 13.16 -12.63 C:50 14.48 -11.88 C:36 15.73 -12.63 C:57 17.04 -11.88 C:43 17.04 -10.46 27 1 -2 28 2 -2 30 3 -2 31 4 -1 32 5 -2 6 25 1 7 25 1 26 8 -2 29 9 -1 33 10 -1 11 24 2 12 14 2 12 16 1 13 15 2 13 24 1 14 26 1 15 29 1 16 25 1 17 19 1 17 27 1 18 20 1 18 28 1 19 31 1 20 32 1 21 22 1 21 30 1 22 33 1 23 24 1 23 27 1 26 28 1 27 29 1 28 33 1 29 30 1 30 31 1 31 32 1 32 33 1', 'C27H42O', 382.328, 'C', 'np04_1650_1', 4257, '', '', '1', 1, NULL, NULL),
(17068, 'Dendronesterone B', '', 'Steroids', 'Ergostanes', '', '[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@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[CH:25]([CH3:27])[CH3:26])[CH2:16][CH2:15][C@@:14]12[H])[C@@:10]3([CH3:19])[CH:1]=[CH:2][C:3](=O)[CH2:4]4', '[H][C@@]34CC[C@]1([H])[C@]([H])(CC[C@]2(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@@]12[H])[C@@]3(C)C=CC(=O)C4', '[H][C@@:44]34[CH2:28][CH2:31][C@:36]1([H])[C@:50]([H])([CH2:21][CH2:40][C@:43]2([CH3:12])[C@@:56]([H])([C@H:36]([CH3:19])[CH2:35][CH2:31][C:157](=[CH2:106])[CH:31]([CH3:22])[CH3:22])[CH2:27][CH2:24][C@@:56]12[H])[C@@:40]3([CH3:13])[CH:159]=[CH:127][C:202](=O)[CH2:41]4', '34 37 H 13.16 -15.24 H 18.35 -11.01 H 15.73 -11.52 H 14.48 -12.95 H 17.04 -12.95 C:24001 22.99 -7.75 C:27 23.11 -11.52 C:26 24.99 -9.87 C:21 17.84 -7.56 C:19 13.16 -11.16 C:18 17.04 -9.01 O 9.49 -14.88 C:2 10.67 -12.63 C:1 11.91 -11.88 C:23 21.17 -9.40 C:22 20.21 -8.35 C:6 14.48 -14.88 C:16 19.19 -11.16 C:7 15.73 -14.14 C:15 18.35 -12.30 C:11 14.48 -10.46 C:12 15.73 -9.71 C:4 11.91 -14.88 C:24 22.58 -9.09 C:3 10.67 -14.14 C:25 23.55 -10.21 C:20 18.79 -8.64 C:5 13.16 -14.14 C:17 18.35 -10.00 C:8 15.73 -12.63 C:9 14.48 -11.88 C:14 17.04 -11.88 C:10 13.16 -12.63 C:13 17.04 -10.46 28 1 -2 29 2 -2 30 3 -1 31 4 -2 32 5 -2 6 24 2 7 26 1 8 26 1 27 9 -2 33 10 -1 34 11 -1 12 25 2 13 14 2 13 25 1 14 33 1 15 16 1 15 24 1 16 27 1 17 19 1 17 28 1 18 20 1 18 29 1 19 30 1 20 32 1 21 22 1 21 31 1 22 34 1 23 25 1 23 28 1 24 26 1 27 29 1 28 33 1 29 34 1 30 31 1 30 32 1 31 33 1 32 34 1', '34 37 H 13.16 -15.24 H 18.35 -11.01 H 15.73 -11.52 H 14.48 -12.95 H 17.04 -12.95 C 22.99 -7.75 C 23.11 -11.52 C 24.99 -9.87 C 17.84 -7.56 C 13.16 -11.16 C 17.04 -9.01 O 9.49 -14.88 C 10.67 -12.63 C 11.91 -11.88 C 21.17 -9.40 C 20.21 -8.35 C 14.48 -14.88 C 19.19 -11.16 C 15.73 -14.14 C 18.35 -12.30 C 14.48 -10.46 C 15.73 -9.71 C 11.91 -14.88 C 22.58 -9.09 C 10.67 -14.14 C 23.55 -10.21 C 18.79 -8.64 C 13.16 -14.14 C 18.35 -10.00 C 15.73 -12.63 C 14.48 -11.88 C 17.04 -11.88 C 13.16 -12.63 C 17.04 -10.46 28 1 -2 29 2 -2 30 3 -1 31 4 -2 32 5 -2 6 24 2 7 26 1 8 26 1 27 9 -2 33 10 -1 34 11 -1 12 25 2 13 14 2 13 25 1 14 33 1 15 16 1 15 24 1 16 27 1 17 19 1 17 28 1 18 20 1 18 29 1 19 30 1 20 32 1 21 22 1 21 31 1 22 34 1 23 25 1 23 28 1 24 26 1 27 29 1 28 33 1 29 34 1 30 31 1 30 32 1 31 33 1 32 34 1', '34 37 H 13.16 -15.24 H 18.35 -11.01 H 15.73 -11.52 H 14.48 -12.95 H 17.04 -12.95 C:106 22.99 -7.75 C:22 23.11 -11.52 C:22 24.99 -9.87 C:19 17.84 -7.56 C:13 13.16 -11.16 C:12 17.04 -9.01 O 9.49 -14.88 C:127 10.67 -12.63 C:159 11.91 -11.88 C:31 21.17 -9.40 C:35 20.21 -8.35 C:28 14.48 -14.88 C:27 19.19 -11.16 C:31 15.73 -14.14 C:24 18.35 -12.30 C:21 14.48 -10.46 C:40 15.73 -9.71 C:41 11.91 -14.88 C:157 22.58 -9.09 C:202 10.67 -14.14 C:31 23.55 -10.21 C:36 18.79 -8.64 C:44 13.16 -14.14 C:56 18.35 -10.00 C:36 15.73 -12.63 C:50 14.48 -11.88 C:56 17.04 -11.88 C:40 13.16 -12.63 C:43 17.04 -10.46 28 1 -2 29 2 -2 30 3 -1 31 4 -2 32 5 -2 6 24 2 7 26 1 8 26 1 27 9 -2 33 10 -1 34 11 -1 12 25 2 13 14 2 13 25 1 14 33 1 15 16 1 15 24 1 16 27 1 17 19 1 17 28 1 18 20 1 18 29 1 19 30 1 20 32 1 21 22 1 21 31 1 22 34 1 23 25 1 23 28 1 24 26 1 27 29 1 28 33 1 29 34 1 30 31 1 30 32 1 31 33 1 32 34 1', 'C28H44O', 396.339, 'C', 'np04_1650_2', 4257, '', '', '1', 1, NULL, NULL),
(17069, 'Dendronesterone C', '', 'Steroids', 'Cholestanes', '', '[H][C@:17]3([C@H:20]([CH3:21])[CH:22]=[CH:23][CH2:24][CH:25]([CH3:26])[CH3:27])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][CH2:6][C:5]1=[CH:4][C:3](=O)[CH:2]=[CH:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18]', '[H][C@]3([C@H](C)C=CCC(C)C)CC[C@@]4([H])[C@]2([H])CCC1=CC(=O)C=C[C@]1(C)[C@@]2([H])CC[C@]34C', '[H][C@:56]3([C@H:40]([CH3:21])[CH:138]=[CH:127][CH2:42][CH:29]([CH3:22])[CH3:22])[CH2:29][CH2:24][C@@:56]4([H])[C@:36]2([H])[CH2:34][CH2:33][C:170]1=[CH:124][C:187](=O)[CH:128]=[CH:156][C@:44]1([CH3:19])[C@@:53]2([H])[CH2:23][CH2:40][C@:43]34[CH3:12]', '32 35 H 18.35 -11.22 H 14.50 -13.15 H 15.75 -11.73 H 17.05 -13.15 C:26 24.95 -10.09 C:27 23.08 -11.73 C:21 17.84 -7.79 C:19 13.19 -11.37 C:18 17.05 -9.23 O 9.54 -15.07 C:23 21.15 -9.62 C:2 10.72 -12.83 C:22 20.20 -8.58 C:1 11.95 -12.09 C:4 11.95 -15.07 C:24 22.55 -9.31 C:6 14.50 -15.07 C:7 15.75 -14.33 C:16 19.18 -11.37 C:15 18.35 -12.50 C:11 14.50 -10.68 C:12 15.75 -9.93 C:3 10.72 -14.33 C:5 13.19 -14.33 C:25 23.52 -10.43 C:20 18.79 -8.87 C:10 13.19 -12.83 C:17 18.35 -10.22 C:9 14.50 -12.09 C:8 15.75 -12.83 C:14 17.05 -12.09 C:13 17.05 -10.68 28 1 -2 29 2 -2 30 3 -1 31 4 -2 5 25 1 6 25 1 26 7 -2 27 8 -1 32 9 -1 10 23 2 11 13 2 11 16 1 12 14 2 12 23 1 13 26 1 14 27 1 15 23 1 15 24 2 16 25 1 17 18 1 17 24 1 18 30 1 19 20 1 19 28 1 20 31 1 21 22 1 21 29 1 22 32 1 24 27 1 26 28 1 27 29 1 28 32 1 29 30 1 30 31 1 31 32 1', '32 35 H 18.35 -11.22 H 14.50 -13.15 H 15.75 -11.73 H 17.05 -13.15 C 24.95 -10.09 C 23.08 -11.73 C 17.84 -7.79 C 13.19 -11.37 C 17.05 -9.23 O 9.54 -15.07 C 21.15 -9.62 C 10.72 -12.83 C 20.20 -8.58 C 11.95 -12.09 C 11.95 -15.07 C 22.55 -9.31 C 14.50 -15.07 C 15.75 -14.33 C 19.18 -11.37 C 18.35 -12.50 C 14.50 -10.68 C 15.75 -9.93 C 10.72 -14.33 C 13.19 -14.33 C 23.52 -10.43 C 18.79 -8.87 C 13.19 -12.83 C 18.35 -10.22 C 14.50 -12.09 C 15.75 -12.83 C 17.05 -12.09 C 17.05 -10.68 28 1 -2 29 2 -2 30 3 -1 31 4 -2 5 25 1 6 25 1 26 7 -2 27 8 -1 32 9 -1 10 23 2 11 13 2 11 16 1 12 14 2 12 23 1 13 26 1 14 27 1 15 23 1 15 24 2 16 25 1 17 18 1 17 24 1 18 30 1 19 20 1 19 28 1 20 31 1 21 22 1 21 29 1 22 32 1 24 27 1 26 28 1 27 29 1 28 32 1 29 30 1 30 31 1 31 32 1', '32 35 H 18.35 -11.22 H 14.50 -13.15 H 15.75 -11.73 H 17.05 -13.15 C:22 24.95 -10.09 C:22 23.08 -11.73 C:21 17.84 -7.79 C:19 13.19 -11.37 C:12 17.05 -9.23 O 9.54 -15.07 C:127 21.15 -9.62 C:128 10.72 -12.83 C:138 20.20 -8.58 C:156 11.95 -12.09 C:124 11.95 -15.07 C:42 22.55 -9.31 C:33 14.50 -15.07 C:34 15.75 -14.33 C:29 19.18 -11.37 C:24 18.35 -12.50 C:23 14.50 -10.68 C:40 15.75 -9.93 C:187 10.72 -14.33 C:170 13.19 -14.33 C:29 23.52 -10.43 C:40 18.79 -8.87 C:44 13.19 -12.83 C:56 18.35 -10.22 C:53 14.50 -12.09 C:36 15.75 -12.83 C:56 17.05 -12.09 C:43 17.05 -10.68 28 1 -2 29 2 -2 30 3 -1 31 4 -2 5 25 1 6 25 1 26 7 -2 27 8 -1 32 9 -1 10 23 2 11 13 2 11 16 1 12 14 2 12 23 1 13 26 1 14 27 1 15 23 1 15 24 2 16 25 1 17 18 1 17 24 1 18 30 1 19 20 1 19 28 1 20 31 1 21 22 1 21 29 1 22 32 1 24 27 1 26 28 1 27 29 1 28 32 1 29 30 1 30 31 1 31 32 1', 'C27H40O', 380.32, 'C', 'np04_1650_3', 4257, '', '', '1', 1, NULL, NULL),
(17070, '', 'Cholest-1-ene-3,22-dione', 'Steroids', 'Cholestanes', '', '[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@@:17]([H])([C@H:20]([CH3:21])[C:22](=O)[CH2:23][CH2:24][CH:25]([CH3:26])[CH3:27])[CH2:16][CH2:15][C@@:14]12[H])[C@@:10]3([CH3:19])[CH:1]=[CH:2][C:3](=O)[CH2:4]4', '[H][C@@]34CC[C@]1([H])[C@]([H])(CC[C@]2(C)[C@@]([H])([C@H](C)C(=O)CCC(C)C)CC[C@@]12[H])[C@@]3(C)C=CC(=O)C4', '[H][C@@:44]34[CH2:28][CH2:31][C@:36]1([H])[C@:50]([H])([CH2:21][CH2:40][C@:43]2([CH3:12])[C@@:52]([H])([C@H:49]([CH3:17])[C:215](=O)[CH2:40][CH2:32][CH:28]([CH3:22])[CH3:22])[CH2:28][CH2:24][C@@:56]12[H])[C@@:39]3([CH3:13])[CH:158]=[CH:127][C:200](=O)[CH2:41]4', '34 37 H 13.18 -15.51 H 18.39 -11.37 H 14.50 -13.31 H 15.76 -11.88 H 17.08 -13.31 C:26 25.03 -10.23 C:27 23.14 -11.88 C:21 17.87 -7.91 C:19 13.18 -11.52 C:18 17.08 -9.36 O 9.50 -15.25 O 20.71 -7.39 C:2 10.69 -12.99 C:1 11.93 -12.24 C:23 21.21 -9.75 C:24 22.61 -9.44 C:6 14.50 -15.25 C:16 19.22 -11.52 C:7 15.76 -14.50 C:15 18.39 -12.66 C:11 14.50 -10.82 C:12 15.76 -10.07 C:4 11.93 -15.25 C:3 10.69 -14.50 C:22 20.25 -8.71 C:25 23.59 -10.57 C:20 18.83 -9.00 C:5 13.18 -14.50 C:17 18.39 -10.36 C:10 13.18 -12.99 C:9 14.50 -12.24 C:8 15.76 -12.99 C:14 17.08 -12.24 C:13 17.08 -10.82 28 1 -2 29 2 -2 31 3 -2 32 4 -1 33 5 -2 6 26 1 7 26 1 27 8 -2 30 9 -1 34 10 -1 11 24 2 12 25 2 13 14 2 13 24 1 14 30 1 15 16 1 15 25 1 16 26 1 17 19 1 17 28 1 18 20 1 18 29 1 19 32 1 20 33 1 21 22 1 21 31 1 22 34 1 23 24 1 23 28 1 25 27 1 27 29 1 28 30 1 29 34 1 30 31 1 31 32 1 32 33 1 33 34 1', '34 37 H 13.18 -15.51 H 18.39 -11.37 H 14.50 -13.31 H 15.76 -11.88 H 17.08 -13.31 C 25.03 -10.23 C 23.14 -11.88 C 17.87 -7.91 C 13.18 -11.52 C 17.08 -9.36 O 9.50 -15.25 O 20.71 -7.39 C 10.69 -12.99 C 11.93 -12.24 C 21.21 -9.75 C 22.61 -9.44 C 14.50 -15.25 C 19.22 -11.52 C 15.76 -14.50 C 18.39 -12.66 C 14.50 -10.82 C 15.76 -10.07 C 11.93 -15.25 C 10.69 -14.50 C 20.25 -8.71 C 23.59 -10.57 C 18.83 -9.00 C 13.18 -14.50 C 18.39 -10.36 C 13.18 -12.99 C 14.50 -12.24 C 15.76 -12.99 C 17.08 -12.24 C 17.08 -10.82 28 1 -2 29 2 -2 31 3 -2 32 4 -1 33 5 -2 6 26 1 7 26 1 27 8 -2 30 9 -1 34 10 -1 11 24 2 12 25 2 13 14 2 13 24 1 14 30 1 15 16 1 15 25 1 16 26 1 17 19 1 17 28 1 18 20 1 18 29 1 19 32 1 20 33 1 21 22 1 21 31 1 22 34 1 23 24 1 23 28 1 25 27 1 27 29 1 28 30 1 29 34 1 30 31 1 31 32 1 32 33 1 33 34 1', '34 37 H 13.18 -15.51 H 18.39 -11.37 H 14.50 -13.31 H 15.76 -11.88 H 17.08 -13.31 C:22 25.03 -10.23 C:22 23.14 -11.88 C:17 17.87 -7.91 C:13 13.18 -11.52 C:12 17.08 -9.36 O 9.50 -15.25 O 20.71 -7.39 C:127 10.69 -12.99 C:158 11.93 -12.24 C:40 21.21 -9.75 C:32 22.61 -9.44 C:28 14.50 -15.25 C:28 19.22 -11.52 C:31 15.76 -14.50 C:24 18.39 -12.66 C:21 14.50 -10.82 C:40 15.76 -10.07 C:41 11.93 -15.25 C:200 10.69 -14.50 C:215 20.25 -8.71 C:28 23.59 -10.57 C:49 18.83 -9.00 C:44 13.18 -14.50 C:52 18.39 -10.36 C:39 13.18 -12.99 C:50 14.50 -12.24 C:36 15.76 -12.99 C:56 17.08 -12.24 C:43 17.08 -10.82 28 1 -2 29 2 -2 31 3 -2 32 4 -1 33 5 -2 6 26 1 7 26 1 27 8 -2 30 9 -1 34 10 -1 11 24 2 12 25 2 13 14 2 13 24 1 14 30 1 15 16 1 15 25 1 16 26 1 17 19 1 17 28 1 18 20 1 18 29 1 19 32 1 20 33 1 21 22 1 21 31 1 22 34 1 23 24 1 23 28 1 25 27 1 27 29 1 28 30 1 29 34 1 30 31 1 31 32 1 32 33 1 33 34 1', 'C27H42O2', 398.327, 'C', 'np04_1650_4', 4257, 'Error in the structure. C=O at C-22 instead C-24', '', '1', 1, NULL, NULL),
(17071, 'Lemnalol', '', 'Terpenoids', 'Sesquiterpenoids', 'Ylangenes', '[H][C@:6]12[CH2:5][C@@H:4](O)[C:3](=[CH2:12])[C@@:2]3([H])[C@:7]1([H])[C@H:8]([CH:13]([CH3:15])[CH3:14])[CH2:9][CH2:10][C@@:1]23[CH3:11]', '[H][C@]12C[C@@H](O)C(=C)[C@@]3([H])[C@]1([H])[C@H](C(C)C)CC[C@@]23C', '[H][C@:48]12[CH2:34][C@@H:67](O)[C:155](=[CH2:111])[C@@:47]3([H])[C@:42]1([H])[C@H:44]([CH:32]([CH3:19])[CH3:20])[CH2:21][CH2:37][C@@:42]23[CH3:20]', '19 21 H 17.77 -13.45 H 16.63 -9.39 H 16.63 -12.71 C:12 17.77 -8.41 C:15 16.63 -14.43 C:14 14.30 -14.43 C:11 15.45 -8.41 O 20.16 -9.72 C:9 14.30 -11.76 C:10 14.30 -10.42 C:5 18.95 -11.76 C:3 17.77 -9.75 C:13 15.45 -13.76 C:4 18.95 -10.42 C:8 15.45 -12.43 C:6 17.77 -12.43 C:2 16.63 -10.42 C:7 16.63 -11.76 C:1 15.45 -9.75 16 1 -2 17 2 -2 18 3 -2 4 12 2 5 13 1 6 13 1 19 7 -1 14 8 -2 9 10 1 9 15 1 10 19 1 11 14 1 11 16 1 12 14 1 12 17 1 15 13 -2 15 18 1 16 18 1 16 19 1 17 18 1 17 19 1', '19 21 H 17.77 -13.45 H 16.63 -9.39 H 16.63 -12.71 C 17.77 -8.41 C 16.63 -14.43 C 14.30 -14.43 C 15.45 -8.41 O 20.16 -9.72 C 14.30 -11.76 C 14.30 -10.42 C 18.95 -11.76 C 17.77 -9.75 C 15.45 -13.76 C 18.95 -10.42 C 15.45 -12.43 C 17.77 -12.43 C 16.63 -10.42 C 16.63 -11.76 C 15.45 -9.75 16 1 -2 17 2 -2 18 3 -2 4 12 2 5 13 1 6 13 1 19 7 -1 14 8 -2 9 10 1 9 15 1 10 19 1 11 14 1 11 16 1 12 14 1 12 17 1 15 13 -2 15 18 1 16 18 1 16 19 1 17 18 1 17 19 1', '19 21 H 17.77 -13.45 H 16.63 -9.39 H 16.63 -12.71 C:111 17.77 -8.41 C:19 16.63 -14.43 C:20 14.30 -14.43 C:20 15.45 -8.41 O 20.16 -9.72 C:21 14.30 -11.76 C:37 14.30 -10.42 C:34 18.95 -11.76 C:155 17.77 -9.75 C:32 15.45 -13.76 C:67 18.95 -10.42 C:44 15.45 -12.43 C:48 17.77 -12.43 C:47 16.63 -10.42 C:42 16.63 -11.76 C:42 15.45 -9.75 16 1 -2 17 2 -2 18 3 -2 4 12 2 5 13 1 6 13 1 19 7 -1 14 8 -2 9 10 1 9 15 1 10 19 1 11 14 1 11 16 1 12 14 1 12 17 1 15 13 -2 15 18 1 16 18 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C', 'np04_1650_5', 4257, '', '', '1', 1, NULL, NULL),
(17072, 'Isolemnalol', '', 'Terpenoids', 'Sesquiterpenoids', 'Ylangenes', '[H][C@:2]12[C:3](=[CH2:12])[CH2:4][C@H:5](O)[C@@:6]3([H])[C@@:7]1([H])[C@H:8]([CH:13]([CH3:14])[CH3:15])[CH2:9][CH2:10][C@:1]23[CH3:11]', '[H][C@]12C(=C)C[C@H](O)[C@@]3([H])[C@@]1([H])[C@H](C(C)C)CC[C@]23C', '[H][C@:49]12[C:148](=[CH2:107])[CH2:36][C@H:68](O)[C@@:56]3([H])[C@@:37]1([H])[C@H:44]([CH:33]([CH3:22])[CH3:20])[CH2:24][CH2:37][C@:43]23[CH3:20]', '19 21 H 16.64 -9.39 H 17.77 -13.46 H 16.64 -12.71 C:12 17.77 -8.41 C:14 14.31 -14.44 C:15 16.64 -14.44 C:11 15.46 -8.41 O 20.17 -12.43 C:9 14.31 -11.76 C:10 14.31 -10.42 C:4 18.95 -10.42 C:3 17.77 -9.75 C:13 15.46 -13.77 C:5 18.95 -11.76 C:8 15.46 -12.43 C:2 16.64 -10.42 C:6 17.77 -12.43 C:7 16.64 -11.76 C:1 15.46 -9.75 16 1 -2 17 2 -2 18 3 -2 4 12 2 5 13 1 6 13 1 19 7 -1 14 8 -2 9 10 1 9 15 1 10 19 1 11 12 1 11 14 1 12 16 1 15 13 -2 14 17 1 15 18 1 16 18 1 16 19 1 17 18 1 17 19 1', '19 21 H 16.64 -9.39 H 17.77 -13.46 H 16.64 -12.71 C 17.77 -8.41 C 14.31 -14.44 C 16.64 -14.44 C 15.46 -8.41 O 20.17 -12.43 C 14.31 -11.76 C 14.31 -10.42 C 18.95 -10.42 C 17.77 -9.75 C 15.46 -13.77 C 18.95 -11.76 C 15.46 -12.43 C 16.64 -10.42 C 17.77 -12.43 C 16.64 -11.76 C 15.46 -9.75 16 1 -2 17 2 -2 18 3 -2 4 12 2 5 13 1 6 13 1 19 7 -1 14 8 -2 9 10 1 9 15 1 10 19 1 11 12 1 11 14 1 12 16 1 15 13 -2 14 17 1 15 18 1 16 18 1 16 19 1 17 18 1 17 19 1', '19 21 H 16.64 -9.39 H 17.77 -13.46 H 16.64 -12.71 C:107 17.77 -8.41 C:22 14.31 -14.44 C:20 16.64 -14.44 C:20 15.46 -8.41 O 20.17 -12.43 C:24 14.31 -11.76 C:37 14.31 -10.42 C:36 18.95 -10.42 C:148 17.77 -9.75 C:33 15.46 -13.77 C:68 18.95 -11.76 C:44 15.46 -12.43 C:49 16.64 -10.42 C:56 17.77 -12.43 C:37 16.64 -11.76 C:43 15.46 -9.75 16 1 -2 17 2 -2 18 3 -2 4 12 2 5 13 1 6 13 1 19 7 -1 14 8 -2 9 10 1 9 15 1 10 19 1 11 12 1 11 14 1 12 16 1 15 13 -2 14 17 1 15 18 1 16 18 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C', 'np04_1650_6', 4257, '', '', '1', 1, NULL, NULL),
(17073, 'Cervicol', '', 'Terpenoids', 'Sesquiterpenoids', 'Ylangenes', '[H][C@@:2]12[C:3]([CH3:12])=[CH:4][C@H:5](O)[C@:6]3([H])[C@:1]1([CH3:11])[CH2:10][CH2:9][C@@H:8]([CH:13]([CH3:15])[CH3:14])[C@@:7]23[H]', '[H][C@@]12C(C)=C[C@H](O)[C@]3([H])[C@]1(C)CC[C@@H](C(C)C)[C@@]23[H]', '[H][C@@:45]12[C:148]([CH3:23])=[CH:120][C@H:71](O)[C@:55]3([H])[C@:49]1([CH3:19])[CH2:37][CH2:23][C@@H:45]([CH:33]([CH3:19])[CH3:20])[C@@:42]23[H]', '19 21 H 16.64 -9.38 H 17.77 -13.46 H 16.64 -12.71 C:12 17.77 -8.40 C:15 16.64 -14.44 C:14 14.31 -14.44 C:11 15.46 -8.40 O 20.16 -12.43 C:4 18.95 -10.42 C:9 14.31 -11.76 C:10 14.31 -10.42 C:3 17.77 -9.74 C:13 15.46 -13.77 C:5 18.95 -11.76 C:8 15.46 -12.43 C:2 16.64 -10.42 C:1 15.46 -9.74 C:6 17.77 -12.43 C:7 16.64 -11.76 16 1 -2 18 2 -2 19 3 -2 4 12 1 5 13 1 6 13 1 17 7 -1 14 8 -2 9 12 2 9 14 1 10 11 1 10 15 1 11 17 1 12 16 1 15 13 -2 14 18 1 15 19 1 16 17 1 16 19 1 17 18 1 18 19 1', '19 21 H 16.64 -9.38 H 17.77 -13.46 H 16.64 -12.71 C 17.77 -8.40 C 16.64 -14.44 C 14.31 -14.44 C 15.46 -8.40 O 20.16 -12.43 C 18.95 -10.42 C 14.31 -11.76 C 14.31 -10.42 C 17.77 -9.74 C 15.46 -13.77 C 18.95 -11.76 C 15.46 -12.43 C 16.64 -10.42 C 15.46 -9.74 C 17.77 -12.43 C 16.64 -11.76 16 1 -2 18 2 -2 19 3 -2 4 12 1 5 13 1 6 13 1 17 7 -1 14 8 -2 9 12 2 9 14 1 10 11 1 10 15 1 11 17 1 12 16 1 15 13 -2 14 18 1 15 19 1 16 17 1 16 19 1 17 18 1 18 19 1', '19 21 H 16.64 -9.38 H 17.77 -13.46 H 16.64 -12.71 C:23 17.77 -8.40 C:19 16.64 -14.44 C:20 14.31 -14.44 C:19 15.46 -8.40 O 20.16 -12.43 C:120 18.95 -10.42 C:23 14.31 -11.76 C:37 14.31 -10.42 C:148 17.77 -9.74 C:33 15.46 -13.77 C:71 18.95 -11.76 C:45 15.46 -12.43 C:45 16.64 -10.42 C:49 15.46 -9.74 C:55 17.77 -12.43 C:42 16.64 -11.76 16 1 -2 18 2 -2 19 3 -2 4 12 1 5 13 1 6 13 1 17 7 -1 14 8 -2 9 12 2 9 14 1 10 11 1 10 15 1 11 17 1 12 16 1 15 13 -2 14 18 1 15 19 1 16 17 1 16 19 1 17 18 1 18 19 1', 'C15H24O', 220.184, 'C', 'np04_1650_7', 4257, '', '', '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
(17074, '4-Oxo-α-ylangene', '', 'Terpenoids', 'Sesquiterpenoids', 'Ylangenes', '[H][C@@:2]12[C:3]([CH3:12])=[CH:4][C:5](=O)[C@:6]3([H])[C@:1]1([CH3:11])[CH2:10][CH2:9][C@@H:8]([CH:13]([CH3:14])[CH3:15])[C@@:7]23[H]', '[H][C@@]12C(C)=CC(=O)[C@]3([H])[C@]1(C)CC[C@@H](C(C)C)[C@@]23[H]', '[H][C@@:47]12[C:170]([CH3:24])=[CH:122][C:203](=O)[C@:64]3([H])[C@:57]1([CH3:20])[CH2:37][CH2:22][C@@H:45]([CH:32]([CH3:20])[CH3:20])[C@@:56]23[H]', '19 21 H 16.64 -9.39 H 17.77 -13.46 H 16.64 -12.71 C:12 17.77 -8.41 C:14 14.31 -14.44 C:15 16.64 -14.44 C:11 15.46 -8.41 O 20.17 -12.43 C:4 18.96 -10.43 C:9 14.31 -11.76 C:10 14.31 -10.43 C:3 17.77 -9.75 C:5 18.96 -11.76 C:13 15.46 -13.77 C:8 15.46 -12.43 C:2 16.64 -10.43 C:6 17.77 -12.43 C:1 15.46 -9.75 C:7 16.64 -11.76 16 1 -2 17 2 -2 19 3 -2 4 12 1 5 14 1 6 14 1 18 7 -1 8 13 2 9 12 2 9 13 1 10 11 1 10 15 1 11 18 1 12 16 1 13 17 1 15 14 -2 15 19 1 16 18 1 16 19 1 17 18 1 17 19 1', '19 21 H 16.64 -9.39 H 17.77 -13.46 H 16.64 -12.71 C 17.77 -8.41 C 14.31 -14.44 C 16.64 -14.44 C 15.46 -8.41 O 20.17 -12.43 C 18.96 -10.43 C 14.31 -11.76 C 14.31 -10.43 C 17.77 -9.75 C 18.96 -11.76 C 15.46 -13.77 C 15.46 -12.43 C 16.64 -10.43 C 17.77 -12.43 C 15.46 -9.75 C 16.64 -11.76 16 1 -2 17 2 -2 19 3 -2 4 12 1 5 14 1 6 14 1 18 7 -1 8 13 2 9 12 2 9 13 1 10 11 1 10 15 1 11 18 1 12 16 1 13 17 1 15 14 -2 15 19 1 16 18 1 16 19 1 17 18 1 17 19 1', '19 21 H 16.64 -9.39 H 17.77 -13.46 H 16.64 -12.71 C:24 17.77 -8.41 C:20 14.31 -14.44 C:20 16.64 -14.44 C:20 15.46 -8.41 O 20.17 -12.43 C:122 18.96 -10.43 C:22 14.31 -11.76 C:37 14.31 -10.43 C:170 17.77 -9.75 C:203 18.96 -11.76 C:32 15.46 -13.77 C:45 15.46 -12.43 C:47 16.64 -10.43 C:64 17.77 -12.43 C:57 15.46 -9.75 C:56 16.64 -11.76 16 1 -2 17 2 -2 19 3 -2 4 12 1 5 14 1 6 14 1 18 7 -1 8 13 2 9 12 2 9 13 1 10 11 1 10 15 1 11 18 1 12 16 1 13 17 1 15 14 -2 15 19 1 16 18 1 16 19 1 17 18 1 17 19 1', 'C15H22O', 218.184, 'C', 'np04_1650_8', 4257, '', '', '1', 1, NULL, NULL),
(17075, '4-Hydroxy-1,8-epiisotenerone', '(1S*,2S*,4S*,5S*,6S*,8R*)-4-Hydroxy-2,5,6-trimethyl-11-methylenetricyclo[6.2.1.01,6]undecan-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH2:15]=[C:8]1[C@@H:7]3[CH2:9][CH2:10][C@:11]12[C@H:1]([CH3:12])[C:2](=O)[C@@H:3](O)[C@@H:4]([CH3:13])[C@:5]2([CH3:14])[CH2:6]3', 'C=C1[C@@H]3CC[C@]12[C@H](C)C(=O)[C@@H](O)[C@@H](C)[C@]2(C)C3', '[CH2:101]=[C:157]1[C@@H:42]3[CH2:28][CH2:27][C@:56]12[C@H:38]([CH3:9])[C:213](=O)[C@@H:79](O)[C@@H:44]([CH3:11])[C@:42]2([CH3:18])[CH2:46]3', '17 19 C:15 19.05 -9.57 C:12 16.45 -9.25 C:13 16.45 -14.14 C:14 17.51 -13.54 O 14.31 -10.54 O 14.31 -12.91 C:9 20.21 -9.31 C:10 18.41 -8.67 C:6 18.67 -12.70 C:8 18.67 -10.73 C:2 15.36 -11.11 C:1 16.45 -10.54 C:4 16.45 -12.91 C:3 15.36 -12.32 C:7 19.39 -11.72 C:5 17.51 -12.32 C:11 17.51 -11.11 1 10 2 12 2 -1 13 3 -2 16 4 -2 5 11 2 14 6 -2 7 8 1 15 7 -2 17 8 -2 9 15 1 9 16 1 10 15 1 10 17 1 11 12 1 11 14 1 12 17 1 13 14 1 13 16 1 16 17 1', '17 19 C 19.05 -9.57 C 16.45 -9.25 C 16.45 -14.14 C 17.51 -13.54 O 14.31 -10.54 O 14.31 -12.91 C 20.21 -9.31 C 18.41 -8.67 C 18.67 -12.70 C 18.67 -10.73 C 15.36 -11.11 C 16.45 -10.54 C 16.45 -12.91 C 15.36 -12.32 C 19.39 -11.72 C 17.51 -12.32 C 17.51 -11.11 1 10 2 12 2 -1 13 3 -2 16 4 -2 5 11 2 14 6 -2 7 8 1 15 7 -2 17 8 -2 9 15 1 9 16 1 10 15 1 10 17 1 11 12 1 11 14 1 12 17 1 13 14 1 13 16 1 16 17 1', '17 19 C:101 19.05 -9.57 C:9 16.45 -9.25 C:11 16.45 -14.14 C:18 17.51 -13.54 O 14.31 -10.54 O 14.31 -12.91 C:28 20.21 -9.31 C:27 18.41 -8.67 C:46 18.67 -12.70 C:157 18.67 -10.73 C:213 15.36 -11.11 C:38 16.45 -10.54 C:44 16.45 -12.91 C:79 15.36 -12.32 C:42 19.39 -11.72 C:42 17.51 -12.32 C:56 17.51 -11.11 1 10 2 12 2 -1 13 3 -2 16 4 -2 5 11 2 14 6 -2 7 8 1 15 7 -2 17 8 -2 9 15 1 9 16 1 10 15 1 10 17 1 11 12 1 11 14 1 12 17 1 13 14 1 13 16 1 16 17 1', 'C15H22O2', 234.159, 'C', 'np03_435_1', 4258, '', '2', '1', 1, NULL, NULL),
(17076, '9-Hydroxy-3-epi-perforenone A', '3R*,4R*,4aR*,9R*)-3,9-dihydroxy-1,4,4a,7-tetramethyl-3,4,4a,5,8,9-hexahydro-2H-benzo-[a]cyclohepten-2-one', 'Terpenoids', 'Sesquiterpenoids', 'Perforanes', '[CH3:15][C:8]2=[CH:7][CH2:6][C@@:5]1([CH3:14])[C:11](=[C:1]([CH3:12])[C:2](=O)[C@H:3](O)[C@@H:4]1[CH3:13])[C@H:10](O)[CH2:9]2', 'CC2=CC[C@@]1(C)C(=C(C)C(=O)[C@H](O)[C@@H]1C)[C@H](O)C2', '[CH3:26][C:135]2=[CH:121][CH2:37][C@@:45]1([CH3:24])[C:165](=[C:129]([CH3:13])[C:201](=O)[C@H:73](O)[C@@H:42]1[CH3:10])[C@H:69](O)[CH2:42]2', '18 19 C:15 21.28 -11.41 C:12 15.64 -8.69 C:13 15.64 -14.30 C:14 16.85 -13.61 O 13.18 -10.16 O 17.60 -8.53 O 13.18 -12.90 C:7 19.30 -12.69 C:6 17.92 -13.03 C:9 19.30 -10.16 C:8 19.88 -11.41 C:1 15.64 -10.16 C:2 14.38 -10.82 C:11 16.85 -10.82 C:4 15.64 -12.90 C:10 17.92 -9.88 C:3 14.38 -12.22 C:5 16.85 -12.22 1 11 1 2 12 1 15 3 -1 18 4 -1 5 13 2 16 6 -2 17 7 -1 8 9 1 8 11 2 9 18 1 10 11 1 10 16 1 12 13 1 12 14 2 13 17 1 14 16 1 14 18 1 15 17 1 15 18 1', '18 19 C 21.28 -11.41 C 15.64 -8.69 C 15.64 -14.30 C 16.85 -13.61 O 13.18 -10.16 O 17.60 -8.53 O 13.18 -12.90 C 19.30 -12.69 C 17.92 -13.03 C 19.30 -10.16 C 19.88 -11.41 C 15.64 -10.16 C 14.38 -10.82 C 16.85 -10.82 C 15.64 -12.90 C 17.92 -9.88 C 14.38 -12.22 C 16.85 -12.22 1 11 1 2 12 1 15 3 -1 18 4 -1 5 13 2 16 6 -2 17 7 -1 8 9 1 8 11 2 9 18 1 10 11 1 10 16 1 12 13 1 12 14 2 13 17 1 14 16 1 14 18 1 15 17 1 15 18 1', '18 19 C:26 21.28 -11.41 C:13 15.64 -8.69 C:10 15.64 -14.30 C:24 16.85 -13.61 O 13.18 -10.16 O 17.60 -8.53 O 13.18 -12.90 C:121 19.30 -12.69 C:37 17.92 -13.03 C:42 19.30 -10.16 C:135 19.88 -11.41 C:129 15.64 -10.16 C:201 14.38 -10.82 C:165 16.85 -10.82 C:42 15.64 -12.90 C:69 17.92 -9.88 C:73 14.38 -12.22 C:45 16.85 -12.22 1 11 1 2 12 1 15 3 -1 18 4 -1 5 13 2 16 6 -2 17 7 -1 8 9 1 8 11 2 9 18 1 10 11 1 10 16 1 12 13 1 12 14 2 13 17 1 14 16 1 14 18 1 15 17 1 15 18 1', 'C15H22O3', 250.159, 'C', 'np03_435_2', 4258, '', '', '1', 1, NULL, NULL),
(17077, '3-Epi-perforenone A', '', 'Terpenoids', 'Sesquiterpenoids', 'Perforanes', '[CH3:15][C:8]2=[CH:7][CH2:6][C@@:5]1([CH3:14])[C:11](=[C:1]([CH3:12])[C:2](=O)[C@H:3](O)[C@@H:4]1[CH3:13])[CH2:10][CH2:9]2', 'CC2=CC[C@@]1(C)C(=C(C)C(=O)[C@H](O)[C@@H]1C)CC2', '[CH3:27][C:138]2=[CH:122][CH2:39][C@@:44]1([CH3:24])[C:166](=[C:126]([CH3:11])[C:200](=O)[C@H:73](O)[C@@H:46]1[CH3:9])[CH2:27][CH2:33]2', '17 18 C:15 21.27 -11.35 C:12 15.63 -8.63 C:13 15.63 -14.24 C:14 16.84 -13.55 O 13.18 -10.10 O 13.18 -12.84 C:7 19.29 -12.63 C:6 17.91 -12.97 C:9 19.29 -10.10 C:10 17.91 -9.82 C:8 19.87 -11.35 C:1 15.63 -10.10 C:2 14.38 -10.76 C:11 16.84 -10.76 C:4 15.63 -12.84 C:3 14.38 -12.16 C:5 16.84 -12.16 1 11 1 2 12 1 15 3 -1 17 4 -1 5 13 2 16 6 -1 7 8 1 7 11 2 8 17 1 9 10 1 9 11 1 10 14 1 12 13 1 12 14 2 13 16 1 14 17 1 15 16 1 15 17 1', '17 18 C 21.27 -11.35 C 15.63 -8.63 C 15.63 -14.24 C 16.84 -13.55 O 13.18 -10.10 O 13.18 -12.84 C 19.29 -12.63 C 17.91 -12.97 C 19.29 -10.10 C 17.91 -9.82 C 19.87 -11.35 C 15.63 -10.10 C 14.38 -10.76 C 16.84 -10.76 C 15.63 -12.84 C 14.38 -12.16 C 16.84 -12.16 1 11 1 2 12 1 15 3 -1 17 4 -1 5 13 2 16 6 -1 7 8 1 7 11 2 8 17 1 9 10 1 9 11 1 10 14 1 12 13 1 12 14 2 13 16 1 14 17 1 15 16 1 15 17 1', '17 18 C:27 21.27 -11.35 C:11 15.63 -8.63 C:9 15.63 -14.24 C:24 16.84 -13.55 O 13.18 -10.10 O 13.18 -12.84 C:122 19.29 -12.63 C:39 17.91 -12.97 C:33 19.29 -10.10 C:27 17.91 -9.82 C:138 19.87 -11.35 C:126 15.63 -10.10 C:200 14.38 -10.76 C:166 16.84 -10.76 C:46 15.63 -12.84 C:73 14.38 -12.16 C:44 16.84 -12.16 1 11 1 2 12 1 15 3 -1 17 4 -1 5 13 2 16 6 -1 7 8 1 7 11 2 8 17 1 9 10 1 9 11 1 10 14 1 12 13 1 12 14 2 13 16 1 14 17 1 15 16 1 15 17 1', 'C15H22O2', 234.159, 'C', 'np03_435_3', 4258, '', '', '1', 1, NULL, NULL),
(17078, '1,2-Dihydro-1-caulerpenyne', '', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:12][C:11]([CH3:13])=[CH:10][C:9]#[C:8][C:7]([CH3:14])=[CH:6][CH2:5][CH:4](O[C:4001]([CH3:4002])=O)[C:3](=[CH:15]O[C:15001]([CH3:15002])=O)[CH2:2][CH2:1]O', 'CC(C)=CC#CC(C)=CCC(OC(C)=O)C(=COC(C)=O)CCO', '[CH3:25][C:148]([CH3:18])=[CH:105][C:85]#[C:94][C:121]([CH3:21])=[CH:130][CH2:32][CH:70](O[C:167]([CH3:21])=O)[C:118](=[CH:134]O[C:170]([CH3:21])=O)[CH2:27][CH2:63]O', '24 23 C:12 9.96 -13.54 C:13 11.18 -11.42 C:15002 18.44 -7.27 C:4002 18.44 -15.64 C:14 16.01 -10.05 O 20.88 -7.26 O 17.24 -13.54 O 24.51 -12.12 C:9 13.60 -12.82 C:8 14.79 -12.12 C:10 12.37 -13.54 C:6 17.24 -12.12 C:15 20.88 -10.05 C:1 23.29 -11.42 C:2 22.07 -12.12 C:5 18.44 -11.42 O 19.66 -9.36 O 19.66 -13.54 C:11 11.18 -12.82 C:15001 19.66 -7.96 C:4001 18.44 -14.23 C:7 16.01 -11.42 C:3 20.88 -11.42 C:4 19.66 -12.12 1 19 1 2 19 1 3 20 1 4 21 1 5 22 1 6 20 2 7 21 2 8 14 1 9 10 3 9 11 1 10 22 1 11 19 2 12 16 1 12 22 2 13 17 1 13 23 2 14 15 1 15 23 1 16 24 1 17 20 1 18 21 1 18 24 1 23 24 1', '24 23 C 9.96 -13.54 C 11.18 -11.42 C 18.44 -7.27 C 18.44 -15.64 C 16.01 -10.05 O 20.88 -7.26 O 17.24 -13.54 O 24.51 -12.12 C 13.60 -12.82 C 14.79 -12.12 C 12.37 -13.54 C 17.24 -12.12 C 20.88 -10.05 C 23.29 -11.42 C 22.07 -12.12 C 18.44 -11.42 O 19.66 -9.36 O 19.66 -13.54 C 11.18 -12.82 C 19.66 -7.96 C 18.44 -14.23 C 16.01 -11.42 C 20.88 -11.42 C 19.66 -12.12 1 19 1 2 19 1 3 20 1 4 21 1 5 22 1 6 20 2 7 21 2 8 14 1 9 10 3 9 11 1 10 22 1 11 19 2 12 16 1 12 22 2 13 17 1 13 23 2 14 15 1 15 23 1 16 24 1 17 20 1 18 21 1 18 24 1 23 24 1', '24 23 C:25 9.96 -13.54 C:18 11.18 -11.42 C:21 18.44 -7.27 C:21 18.44 -15.64 C:21 16.01 -10.05 O 20.88 -7.26 O 17.24 -13.54 O 24.51 -12.12 C:85 13.60 -12.82 C:94 14.79 -12.12 C:105 12.37 -13.54 C:130 17.24 -12.12 C:134 20.88 -10.05 C:63 23.29 -11.42 C:27 22.07 -12.12 C:32 18.44 -11.42 O 19.66 -9.36 O 19.66 -13.54 C:148 11.18 -12.82 C:170 19.66 -7.96 C:167 18.44 -14.23 C:121 16.01 -11.42 C:118 20.88 -11.42 C:70 19.66 -12.12 1 19 1 2 19 1 3 20 1 4 21 1 5 22 1 6 20 2 7 21 2 8 14 1 9 10 3 9 11 1 10 22 1 11 19 2 12 16 1 12 22 2 13 17 1 13 23 2 14 15 1 15 23 1 16 24 1 17 20 1 18 21 1 18 24 1 23 24 1', 'C19H26O5', 334.2, 'C', 'np03_21_2', 4259, '', '', '1', 1, NULL, NULL),
(17079, '1,2,3,3¥-Tetrahydro-2,3-didehydro-1-caulerpenyne', '', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:13][C:11]([CH3:12])=[CH:10][C:9]#[C:8][C:7]([CH3:14])=[CH:6][CH2:5][CH:4](O[C:4001]([CH3:4002])=O)[CH:3]([CH2:2][CH2:1]O)[CH2:15]O[C:15001]([CH3:15002])=O', 'CC(C)=CC#CC(C)=CCC(OC(C)=O)C(CCO)COC(C)=O', '[CH3:18][C:148]([CH3:25])=[CH:105][C:85]#[C:94][C:121]([CH3:21])=[CH:130][CH2:32][CH:74](O[C:171]([CH3:21])=O)[CH:136]([CH2:128][CH2:60]O)[CH2:59]O[C:170]([CH3:21])=O', '24 23 C:13 11.18 -11.37 C:12 9.96 -13.49 C:15002 18.44 -7.22 C:4002 18.44 -15.59 C:14 16.01 -10.00 O 20.89 -7.22 O 17.24 -13.49 O 24.52 -12.07 C:9 13.60 -12.77 C:8 14.79 -12.07 C:10 12.37 -13.49 C:6 17.24 -12.07 C:1 23.30 -11.37 C:5 18.44 -11.37 C:2 22.08 -12.07 C:15 20.89 -10.00 O 19.66 -9.31 O 19.66 -13.49 C:11 11.18 -12.77 C:15001 19.66 -7.91 C:4001 18.44 -14.18 C:7 16.01 -11.37 C:3 20.89 -11.37 C:4 19.66 -12.07 1 19 1 2 19 1 3 20 1 4 21 1 5 22 1 6 20 2 7 21 2 8 13 1 9 10 3 9 11 1 10 22 1 11 19 2 12 14 1 12 22 2 13 15 1 14 24 1 15 23 1 16 17 1 16 23 1 17 20 1 18 21 1 18 24 1 23 24 1', '24 23 C 11.18 -11.37 C 9.96 -13.49 C 18.44 -7.22 C 18.44 -15.59 C 16.01 -10.00 O 20.89 -7.22 O 17.24 -13.49 O 24.52 -12.07 C 13.60 -12.77 C 14.79 -12.07 C 12.37 -13.49 C 17.24 -12.07 C 23.30 -11.37 C 18.44 -11.37 C 22.08 -12.07 C 20.89 -10.00 O 19.66 -9.31 O 19.66 -13.49 C 11.18 -12.77 C 19.66 -7.91 C 18.44 -14.18 C 16.01 -11.37 C 20.89 -11.37 C 19.66 -12.07 1 19 1 2 19 1 3 20 1 4 21 1 5 22 1 6 20 2 7 21 2 8 13 1 9 10 3 9 11 1 10 22 1 11 19 2 12 14 1 12 22 2 13 15 1 14 24 1 15 23 1 16 17 1 16 23 1 17 20 1 18 21 1 18 24 1 23 24 1', '24 23 C:18 11.18 -11.37 C:25 9.96 -13.49 C:21 18.44 -7.22 C:21 18.44 -15.59 C:21 16.01 -10.00 O 20.89 -7.22 O 17.24 -13.49 O 24.52 -12.07 C:85 13.60 -12.77 C:94 14.79 -12.07 C:105 12.37 -13.49 C:130 17.24 -12.07 C:60 23.30 -11.37 C:32 18.44 -11.37 C:128 22.08 -12.07 C:59 20.89 -10.00 O 19.66 -9.31 O 19.66 -13.49 C:148 11.18 -12.77 C:170 19.66 -7.91 C:171 18.44 -14.18 C:121 16.01 -11.37 C:136 20.89 -11.37 C:74 19.66 -12.07 1 19 1 2 19 1 3 20 1 4 21 1 5 22 1 6 20 2 7 21 2 8 13 1 9 10 3 9 11 1 10 22 1 11 19 2 12 14 1 12 22 2 13 15 1 14 24 1 15 23 1 16 17 1 16 23 1 17 20 1 18 21 1 18 24 1 23 24 1', 'C19H28O5', 336.2, 'C', 'np03_21_3', 4259, '', '', '1', 1, NULL, NULL),
(17080, '(1R,3S,4S,5S,7S,8R,9S,10R,11R)-7,8,9-Triacetyloxylongipinan-1-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Longipinanes', '[H][C@@:2]12[C@@H:3]([CH3:15])[CH2:4][C@@H:5](O)[C@@:6]3([H])[C@@:1]1([H])[C@:11]([CH3:12])([CH3:13])[C@H:10](O[C:10001]([CH3:10002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@H:8](O[C:8001]([CH3:8002])=O)[C@:7]23[CH3:14]', '[H][C@@]12[C@@H](C)C[C@@H](O)[C@@]3([H])[C@@]1([H])[C@](C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]23C', '[H][C@@:45]12[C@@H:37]([CH3:22])[CH2:36][C@@H:74](O)[C@@:43]3([H])[C@@:57]1([H])[C@:35]([CH3:27])([CH3:20])[C@H:72](O[C:170]([CH3:21])=O)[C@@H:70](O[C:171]([CH3:21])=O)[C@@H:77](O[C:171]([CH3:21])=O)[C@:43]23[CH3:21]', '31 33 H 14.40 -13.19 H 16.28 -9.59 H 15.29 -12.78 C:9002 22.25 -11.27 C:10002 20.67 -15.34 C:8002 20.42 -7.48 C:15 12.20 -11.68 C:12 16.74 -14.31 C:13 15.29 -13.68 C:14 17.10 -8.68 O 20.42 -9.66 O 20.67 -12.88 O 17.94 -7.78 O 15.29 -8.29 C:4 13.72 -10.06 O 19.98 -12.05 O 18.56 -14.08 O 19.41 -9.72 C:9001 20.87 -11.00 C:10001 19.98 -14.08 C:8001 19.23 -8.29 C:3 13.45 -11.33 C:5 15.00 -9.66 C:9 18.56 -11.78 C:10 17.77 -12.78 C:8 18.28 -10.56 C:11 16.45 -12.78 C:2 14.40 -12.18 C:6 15.95 -10.56 C:1 15.65 -11.78 C:7 17.10 -10.00 28 1 -2 29 2 -1 30 3 -2 4 19 1 5 20 1 6 21 1 22 7 -1 27 8 -2 27 9 -1 31 10 -1 11 19 2 12 20 2 13 21 2 23 14 -1 15 22 1 15 23 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 23 29 1 24 25 1 24 26 1 25 27 1 26 31 1 27 30 1 28 30 1 28 31 1 29 30 1 29 31 1', '31 33 H 14.40 -13.19 H 16.28 -9.59 H 15.29 -12.78 C 22.25 -11.27 C 20.67 -15.34 C 20.42 -7.48 C 12.20 -11.68 C 16.74 -14.31 C 15.29 -13.68 C 17.10 -8.68 O 20.42 -9.66 O 20.67 -12.88 O 17.94 -7.78 O 15.29 -8.29 C 13.72 -10.06 O 19.98 -12.05 O 18.56 -14.08 O 19.41 -9.72 C 20.87 -11.00 C 19.98 -14.08 C 19.23 -8.29 C 13.45 -11.33 C 15.00 -9.66 C 18.56 -11.78 C 17.77 -12.78 C 18.28 -10.56 C 16.45 -12.78 C 14.40 -12.18 C 15.95 -10.56 C 15.65 -11.78 C 17.10 -10.00 28 1 -2 29 2 -1 30 3 -2 4 19 1 5 20 1 6 21 1 22 7 -1 27 8 -2 27 9 -1 31 10 -1 11 19 2 12 20 2 13 21 2 23 14 -1 15 22 1 15 23 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 23 29 1 24 25 1 24 26 1 25 27 1 26 31 1 27 30 1 28 30 1 28 31 1 29 30 1 29 31 1', '31 33 H 14.40 -13.19 H 16.28 -9.59 H 15.29 -12.78 C:21 22.25 -11.27 C:21 20.67 -15.34 C:21 20.42 -7.48 C:22 12.20 -11.68 C:27 16.74 -14.31 C:20 15.29 -13.68 C:21 17.10 -8.68 O 20.42 -9.66 O 20.67 -12.88 O 17.94 -7.78 O 15.29 -8.29 C:36 13.72 -10.06 O 19.98 -12.05 O 18.56 -14.08 O 19.41 -9.72 C:171 20.87 -11.00 C:170 19.98 -14.08 C:171 19.23 -8.29 C:37 13.45 -11.33 C:74 15.00 -9.66 C:70 18.56 -11.78 C:72 17.77 -12.78 C:77 18.28 -10.56 C:35 16.45 -12.78 C:45 14.40 -12.18 C:43 15.95 -10.56 C:57 15.65 -11.78 C:43 17.10 -10.00 28 1 -2 29 2 -1 30 3 -2 4 19 1 5 20 1 6 21 1 22 7 -1 27 8 -2 27 9 -1 31 10 -1 11 19 2 12 20 2 13 21 2 23 14 -1 15 22 1 15 23 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 23 29 1 24 25 1 24 26 1 25 27 1 26 31 1 27 30 1 28 30 1 28 31 1 29 30 1 29 31 1', 'C21H32O7', 396.244, 'C', 'np02_1540_4', 4260, '', '5', '1', 1, NULL, NULL),
(17081, '(1S,4R,5R,7S,8R,9S,10S)-7,8,9-Triacetyloxyuruap-3(12)-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Oxyuruapanes', '[H][C@:5]12[CH2:4][C:3](=[CH2:15])[C@:2]3([H])[C@:7]([CH3:14])([CH2:6]1)[C@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001]([CH3:9002])=O)[C@@H:10](O[C:10001]([CH3:10002])=O)[C@@:11]([CH3:12])([CH3:13])[C@@:1]23[H]', '[H][C@]12CC(=C)[C@]3([H])[C@](C)(C1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(C)[C@@]23[H]', '[H][C@:38]12[CH2:39][C:149](=[CH2:105])[C@:54]3([H])[C@:43]([CH3:29])([CH2:39]1)[C@H:76](O[C:170]([CH3:21])=O)[C@H:69](O[C:169]([CH3:21])=O)[C@@H:71](O[C:169]([CH3:21])=O)[C@@:37]([CH3:27])([CH3:24])[C@@:63]23[H]', '30 32 H 15.21 -8.73 H 14.48 -13.19 H 15.36 -12.76 C:15 12.31 -11.68 C:9002 22.15 -11.27 C:10002 20.59 -15.28 C:8002 20.35 -7.55 C:12 16.78 -14.27 C:13 15.36 -13.65 C:14 17.11 -8.73 O 20.35 -9.70 O 20.59 -12.86 O 17.94 -7.84 C:4 13.81 -10.08 C:6 16.00 -10.58 O 19.92 -12.05 O 18.54 -14.05 O 19.36 -9.70 C:9001 20.80 -11.02 C:10001 19.92 -14.05 C:8001 19.18 -8.32 C:3 13.55 -11.33 C:9 18.54 -11.77 C:10 17.78 -12.76 C:8 18.27 -10.58 C:5 15.07 -9.70 C:11 16.49 -12.76 C:2 14.48 -12.17 C:7 17.11 -10.08 C:1 15.71 -11.77 26 1 -2 28 2 -1 30 3 -1 4 22 2 5 19 1 6 20 1 7 21 1 27 8 -2 27 9 -1 29 10 -1 11 19 2 12 20 2 13 21 2 14 22 1 14 26 1 15 26 1 15 29 1 16 19 1 23 16 -2 17 20 1 24 17 -1 18 21 1 25 18 -2 22 28 1 23 24 1 23 25 1 24 27 1 25 29 1 26 30 1 27 30 1 28 29 1 28 30 1', '30 32 H 15.21 -8.73 H 14.48 -13.19 H 15.36 -12.76 C 12.31 -11.68 C 22.15 -11.27 C 20.59 -15.28 C 20.35 -7.55 C 16.78 -14.27 C 15.36 -13.65 C 17.11 -8.73 O 20.35 -9.70 O 20.59 -12.86 O 17.94 -7.84 C 13.81 -10.08 C 16.00 -10.58 O 19.92 -12.05 O 18.54 -14.05 O 19.36 -9.70 C 20.80 -11.02 C 19.92 -14.05 C 19.18 -8.32 C 13.55 -11.33 C 18.54 -11.77 C 17.78 -12.76 C 18.27 -10.58 C 15.07 -9.70 C 16.49 -12.76 C 14.48 -12.17 C 17.11 -10.08 C 15.71 -11.77 26 1 -2 28 2 -1 30 3 -1 4 22 2 5 19 1 6 20 1 7 21 1 27 8 -2 27 9 -1 29 10 -1 11 19 2 12 20 2 13 21 2 14 22 1 14 26 1 15 26 1 15 29 1 16 19 1 23 16 -2 17 20 1 24 17 -1 18 21 1 25 18 -2 22 28 1 23 24 1 23 25 1 24 27 1 25 29 1 26 30 1 27 30 1 28 29 1 28 30 1', '30 32 H 15.21 -8.73 H 14.48 -13.19 H 15.36 -12.76 C:105 12.31 -11.68 C:21 22.15 -11.27 C:21 20.59 -15.28 C:21 20.35 -7.55 C:27 16.78 -14.27 C:24 15.36 -13.65 C:29 17.11 -8.73 O 20.35 -9.70 O 20.59 -12.86 O 17.94 -7.84 C:39 13.81 -10.08 C:39 16.00 -10.58 O 19.92 -12.05 O 18.54 -14.05 O 19.36 -9.70 C:169 20.80 -11.02 C:169 19.92 -14.05 C:170 19.18 -8.32 C:149 13.55 -11.33 C:69 18.54 -11.77 C:71 17.78 -12.76 C:76 18.27 -10.58 C:38 15.07 -9.70 C:37 16.49 -12.76 C:54 14.48 -12.17 C:43 17.11 -10.08 C:63 15.71 -11.77 26 1 -2 28 2 -1 30 3 -1 4 22 2 5 19 1 6 20 1 7 21 1 27 8 -2 27 9 -1 29 10 -1 11 19 2 12 20 2 13 21 2 14 22 1 14 26 1 15 26 1 15 29 1 16 19 1 23 16 -2 17 20 1 24 17 -1 18 21 1 25 18 -2 22 28 1 23 24 1 23 25 1 24 27 1 25 29 1 26 30 1 27 30 1 28 29 1 28 30 1', 'C21H30O6', 378.245, 'C', 'np02_1540_5', 4260, '', '5', '1', 1, NULL, NULL),
(17082, '(1R,3R,4S,5S,7S,8R,9S,10R,11R)-7,8,9-Triacetyloxylongipinan-1-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Longipinanes', '[H][C@@:2]12[C@H:3]([CH3:15])[CH2:4][C@@H:5](O)[C@@:6]3([H])[C@:1]1([H])[C@@:11]([CH3:13])([CH3:12])[C@H:10](O[C:10001]([CH3:10002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@H:8](O[C:8001]([CH3:8002])=O)[C@:7]23[CH3:14]', '[H][C@@]12[C@H](C)C[C@@H](O)[C@@]3([H])[C@]1([H])[C@@](C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]23C', '[H][C@@:45]12[C@H:30]([CH3:21])[CH2:36][C@@H:74](O)[C@@:43]3([H])[C@:49]1([H])[C@@:35]([CH3:20])([CH3:28])[C@H:72](O[C:169]([CH3:21])=O)[C@@H:70](O[C:169]([CH3:21])=O)[C@@H:76](O[C:170]([CH3:21])=O)[C@:44]23[CH3:21]', '31 33 H 14.41 -13.19 H 16.29 -9.59 H 15.31 -12.78 C:9002 22.26 -11.27 C:10002 20.68 -15.35 C:8002 20.43 -7.48 C:15 12.20 -11.68 C:13 15.31 -13.69 C:12 16.75 -14.32 C:14 17.11 -8.68 O 20.43 -9.66 O 20.68 -12.88 O 17.95 -7.78 O 15.31 -8.29 C:4 13.73 -10.06 O 19.99 -12.05 O 18.57 -14.09 O 19.42 -9.72 C:9001 20.88 -11.00 C:10001 19.99 -14.09 C:8001 19.24 -8.29 C:3 13.45 -11.33 C:5 15.01 -9.66 C:9 18.57 -11.78 C:10 17.78 -12.78 C:8 18.29 -10.56 C:11 16.47 -12.78 C:2 14.41 -12.18 C:6 15.96 -10.56 C:1 15.66 -11.78 C:7 17.11 -10.01 28 1 -2 29 2 -1 30 3 -1 4 19 1 5 20 1 6 21 1 22 7 -2 27 8 -1 27 9 -2 31 10 -1 11 19 2 12 20 2 13 21 2 23 14 -1 15 22 1 15 23 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 23 29 1 24 25 1 24 26 1 25 27 1 26 31 1 27 30 1 28 30 1 28 31 1 29 30 1 29 31 1', '31 33 H 14.41 -13.19 H 16.29 -9.59 H 15.31 -12.78 C 22.26 -11.27 C 20.68 -15.35 C 20.43 -7.48 C 12.20 -11.68 C 15.31 -13.69 C 16.75 -14.32 C 17.11 -8.68 O 20.43 -9.66 O 20.68 -12.88 O 17.95 -7.78 O 15.31 -8.29 C 13.73 -10.06 O 19.99 -12.05 O 18.57 -14.09 O 19.42 -9.72 C 20.88 -11.00 C 19.99 -14.09 C 19.24 -8.29 C 13.45 -11.33 C 15.01 -9.66 C 18.57 -11.78 C 17.78 -12.78 C 18.29 -10.56 C 16.47 -12.78 C 14.41 -12.18 C 15.96 -10.56 C 15.66 -11.78 C 17.11 -10.01 28 1 -2 29 2 -1 30 3 -1 4 19 1 5 20 1 6 21 1 22 7 -2 27 8 -1 27 9 -2 31 10 -1 11 19 2 12 20 2 13 21 2 23 14 -1 15 22 1 15 23 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 23 29 1 24 25 1 24 26 1 25 27 1 26 31 1 27 30 1 28 30 1 28 31 1 29 30 1 29 31 1', '31 33 H 14.41 -13.19 H 16.29 -9.59 H 15.31 -12.78 C:21 22.26 -11.27 C:21 20.68 -15.35 C:21 20.43 -7.48 C:21 12.20 -11.68 C:20 15.31 -13.69 C:28 16.75 -14.32 C:21 17.11 -8.68 O 20.43 -9.66 O 20.68 -12.88 O 17.95 -7.78 O 15.31 -8.29 C:36 13.73 -10.06 O 19.99 -12.05 O 18.57 -14.09 O 19.42 -9.72 C:169 20.88 -11.00 C:169 19.99 -14.09 C:170 19.24 -8.29 C:30 13.45 -11.33 C:74 15.01 -9.66 C:70 18.57 -11.78 C:72 17.78 -12.78 C:76 18.29 -10.56 C:35 16.47 -12.78 C:45 14.41 -12.18 C:43 15.96 -10.56 C:49 15.66 -11.78 C:44 17.11 -10.01 28 1 -2 29 2 -1 30 3 -1 4 19 1 5 20 1 6 21 1 22 7 -2 27 8 -1 27 9 -2 31 10 -1 11 19 2 12 20 2 13 21 2 23 14 -1 15 22 1 15 23 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 23 29 1 24 25 1 24 26 1 25 27 1 26 31 1 27 30 1 28 30 1 28 31 1 29 30 1 29 31 1', 'C21H32O7', 396.244, 'C', 'np02_1540_6', 4260, '', '5', '1', 1, NULL, NULL),
(17083, '(4R,5R,7S,8S,9S,10S,11S)-7,8,9-Triacetyloxyjiquilp-3(12)-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Jiquilpanes', '[H][C@@:11]12[CH2:2][C:3](=[CH2:12])[C@:4]3([H])[C@:5]([H])([CH2:1]1)[C@@:6]([CH3:13])([CH3:14])[C@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@:10]23[CH3:15]', '[H][C@@]12CC(=C)[C@]3([H])[C@]([H])(C1)[C@@](C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]23C', '[H][C@@:44]12[CH2:36][C:154](=[CH2:104])[C@:55]3([H])[C@:54]([H])([CH2:33]1)[C@@:38]([CH3:23])([CH3:27])[C@H:72](O[C:170]([CH3:21])=O)[C@@H:70](O[C:169]([CH3:21])=O)[C@@H:78](O[C:169]([CH3:21])=O)[C@@:51]23[CH3:24]', '30 32 H 18.04 -14.87 H 13.93 -13.46 H 15.92 -12.56 C:12 14.81 -16.03 C:8002 19.42 -7.98 C:7002 14.86 -6.79 C:9002 21.29 -11.96 C:13 13.61 -10.38 C:14 13.16 -12.24 C:15 18.54 -13.68 O 19.42 -10.41 O 16.86 -8.05 O 19.51 -13.62 C:2 17.24 -15.72 C:1 15.01 -14.33 O 17.29 -9.21 O 14.67 -9.21 O 18.96 -11.26 C:8001 18.72 -9.21 C:7001 15.46 -8.05 C:9001 19.92 -12.28 C:3 15.92 -15.17 C:8 16.70 -10.47 C:7 15.27 -10.47 C:9 17.59 -11.58 C:11 16.97 -14.33 C:6 14.37 -11.58 C:5 14.70 -12.97 C:4 15.92 -13.58 C:10 17.29 -12.97 26 1 -1 28 2 -1 29 3 -1 4 22 2 5 19 1 6 20 1 7 21 1 27 8 -2 27 9 -1 30 10 -2 11 19 2 12 20 2 13 21 2 14 22 1 14 26 1 15 26 1 15 28 1 16 19 1 23 16 -1 17 20 1 24 17 -2 18 21 1 25 18 -1 22 29 1 23 24 1 23 25 1 24 27 1 25 30 1 26 30 1 27 28 1 28 29 1 29 30 1', '30 32 H 18.04 -14.87 H 13.93 -13.46 H 15.92 -12.56 C 14.81 -16.03 C 19.42 -7.98 C 14.86 -6.79 C 21.29 -11.96 C 13.61 -10.38 C 13.16 -12.24 C 18.54 -13.68 O 19.42 -10.41 O 16.86 -8.05 O 19.51 -13.62 C 17.24 -15.72 C 15.01 -14.33 O 17.29 -9.21 O 14.67 -9.21 O 18.96 -11.26 C 18.72 -9.21 C 15.46 -8.05 C 19.92 -12.28 C 15.92 -15.17 C 16.70 -10.47 C 15.27 -10.47 C 17.59 -11.58 C 16.97 -14.33 C 14.37 -11.58 C 14.70 -12.97 C 15.92 -13.58 C 17.29 -12.97 26 1 -1 28 2 -1 29 3 -1 4 22 2 5 19 1 6 20 1 7 21 1 27 8 -2 27 9 -1 30 10 -2 11 19 2 12 20 2 13 21 2 14 22 1 14 26 1 15 26 1 15 28 1 16 19 1 23 16 -1 17 20 1 24 17 -2 18 21 1 25 18 -1 22 29 1 23 24 1 23 25 1 24 27 1 25 30 1 26 30 1 27 28 1 28 29 1 29 30 1', '30 32 H 18.04 -14.87 H 13.93 -13.46 H 15.92 -12.56 C:104 14.81 -16.03 C:21 19.42 -7.98 C:21 14.86 -6.79 C:21 21.29 -11.96 C:23 13.61 -10.38 C:27 13.16 -12.24 C:24 18.54 -13.68 O 19.42 -10.41 O 16.86 -8.05 O 19.51 -13.62 C:36 17.24 -15.72 C:33 15.01 -14.33 O 17.29 -9.21 O 14.67 -9.21 O 18.96 -11.26 C:169 18.72 -9.21 C:170 15.46 -8.05 C:169 19.92 -12.28 C:154 15.92 -15.17 C:70 16.70 -10.47 C:72 15.27 -10.47 C:78 17.59 -11.58 C:44 16.97 -14.33 C:38 14.37 -11.58 C:54 14.70 -12.97 C:55 15.92 -13.58 C:51 17.29 -12.97 26 1 -1 28 2 -1 29 3 -1 4 22 2 5 19 1 6 20 1 7 21 1 27 8 -2 27 9 -1 30 10 -2 11 19 2 12 20 2 13 21 2 14 22 1 14 26 1 15 26 1 15 28 1 16 19 1 23 16 -1 17 20 1 24 17 -2 18 21 1 25 18 -1 22 29 1 23 24 1 23 25 1 24 27 1 25 30 1 26 30 1 27 28 1 28 29 1 29 30 1', 'C21H30O6', 378.245, 'C', 'np02_1540_7', 4260, '', '', '1', 1, NULL, NULL),
(17084, '(4R,5R,7S,8S,9S,10S,11S)-7,8,9-Trihydroxyjiquilp-3(12)-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Jiquilpanes', '[H][C@@:11]12[CH2:2][C:3](=[CH2:12])[C@:4]3([H])[C@:5]([H])([CH2:1]1)[C@@:6]([CH3:13])([CH3:14])[C@H:7](O)[C@@H:8](O)[C@@H:9](O)[C@@:10]23[CH3:15]', '[H][C@@]12CC(=C)[C@]3([H])[C@]([H])(C1)[C@@](C)(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]23C', '[H][C@@:43]12[CH2:36][C:155](=[CH2:103])[C@:54]3([H])[C@:54]([H])([CH2:33]1)[C@@:38]([CH3:27])([CH3:22])[C@H:73](O)[C@@H:72](O)[C@@H:79](O)[C@@:50]23[CH3:25]', '21 23 H 19.24 -13.66 H 15.13 -12.25 H 17.12 -11.35 C:12 16.01 -14.82 C:13 14.81 -9.16 C:14 14.36 -11.03 C:15 19.75 -12.47 O 18.49 -7.99 O 15.87 -7.99 O 20.18 -10.05 C:2 18.44 -14.51 C:1 16.21 -13.12 C:3 17.12 -13.96 C:8 17.90 -9.25 C:7 16.47 -9.25 C:9 18.79 -10.37 C:11 18.17 -13.12 C:5 15.90 -11.76 C:6 15.57 -10.37 C:4 17.12 -12.37 C:10 18.49 -11.76 17 1 -1 18 2 -1 20 3 -1 4 13 2 19 5 -2 19 6 -1 21 7 -2 14 8 -1 15 9 -2 16 10 -1 11 13 1 11 17 1 12 17 1 12 18 1 13 20 1 14 15 1 14 16 1 15 19 1 16 21 1 17 21 1 18 19 1 18 20 1 20 21 1', '21 23 H 19.24 -13.66 H 15.13 -12.25 H 17.12 -11.35 C 16.01 -14.82 C 14.81 -9.16 C 14.36 -11.03 C 19.75 -12.47 O 18.49 -7.99 O 15.87 -7.99 O 20.18 -10.05 C 18.44 -14.51 C 16.21 -13.12 C 17.12 -13.96 C 17.90 -9.25 C 16.47 -9.25 C 18.79 -10.37 C 18.17 -13.12 C 15.90 -11.76 C 15.57 -10.37 C 17.12 -12.37 C 18.49 -11.76 17 1 -1 18 2 -1 20 3 -1 4 13 2 19 5 -2 19 6 -1 21 7 -2 14 8 -1 15 9 -2 16 10 -1 11 13 1 11 17 1 12 17 1 12 18 1 13 20 1 14 15 1 14 16 1 15 19 1 16 21 1 17 21 1 18 19 1 18 20 1 20 21 1', '21 23 H 19.24 -13.66 H 15.13 -12.25 H 17.12 -11.35 C:103 16.01 -14.82 C:27 14.81 -9.16 C:22 14.36 -11.03 C:25 19.75 -12.47 O 18.49 -7.99 O 15.87 -7.99 O 20.18 -10.05 C:36 18.44 -14.51 C:33 16.21 -13.12 C:155 17.12 -13.96 C:72 17.90 -9.25 C:73 16.47 -9.25 C:79 18.79 -10.37 C:43 18.17 -13.12 C:54 15.90 -11.76 C:38 15.57 -10.37 C:54 17.12 -12.37 C:50 18.49 -11.76 17 1 -1 18 2 -1 20 3 -1 4 13 2 19 5 -2 19 6 -1 21 7 -2 14 8 -1 15 9 -2 16 10 -1 11 13 1 11 17 1 12 17 1 12 18 1 13 20 1 14 15 1 14 16 1 15 19 1 16 21 1 17 21 1 18 19 1 18 20 1 20 21 1', 'C15H24O3', 252.183, 'C', 'np02_1540_12', 4260, '', '', '1', 1, NULL, NULL),
(17085, '(4R,5R,7S,8S,9S,10S,11S)-7,9-Dihydroxy-8-tosyloxyjiquilp-3(12)-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Jiquilpanes', '[H][C@@:11]13[CH2:2][C:3](=[CH2:12])[C@:4]4([H])[C@:5]([H])([CH2:1]1)[C@@:6]([CH3:13])([CH3:14])[C@H:7](O)[C@@H:8](OS(=O)(=O)[c:101]2[cH:106][cH:105][c:104]([CH3:107])[cH:103][cH:102]2)[C@@H:9](O)[C@@:10]34[CH3:15]', '[H][C@@]13CC(=C)[C@]4([H])[C@]([H])(C1)[C@@](C)(C)[C@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@]34C', '[H][C@@:43]13[CH2:36][C:156](=[CH2:104])[C@:54]4([H])[C@:54]([H])([CH2:33]1)[C@@:38]([CH3:27])([CH3:22])[C@H:70](O)[C@@H:85](OS(=O)(=O)[c:145]2[cH:134][cH:130][c:128]([CH3:22])[cH:130][cH:134]2)[C@@H:79](O)[C@@:51]34[CH3:25]', '31 34 H 16.56 -14.51 H 12.45 -13.10 H 14.44 -12.20 C:12 13.33 -15.67 C:107 22.79 -8.24 C:13 12.13 -10.01 C:14 11.68 -11.88 C:15 17.07 -13.32 O 17.07 -7.33 O 17.34 -10.10 O 13.19 -8.84 O 17.50 -10.90 C:105 20.80 -9.63 C:103 20.59 -7.20 C:106 19.40 -9.75 C:102 19.20 -7.33 C:2 15.76 -15.36 C:1 13.53 -13.97 O 15.81 -8.84 C:3 14.44 -14.81 C:104 21.39 -8.36 C:101 18.60 -8.60 C:7 13.79 -10.10 C:9 16.11 -11.22 C:8 15.22 -10.10 C:11 15.49 -13.97 C:6 12.89 -11.22 C:5 13.22 -12.61 C:4 14.44 -13.22 C:10 15.81 -12.61 S 17.21 -8.73 26 1 -1 28 2 -1 29 3 -1 4 20 2 5 21 1 27 6 -2 27 7 -1 30 8 -2 9 31 2 10 31 2 23 11 -2 24 12 -1 13 15 1 13 21 2 14 16 2 14 21 1 15 22 2 16 22 1 17 20 1 17 26 1 18 26 1 18 28 1 25 19 -1 19 31 1 20 29 1 22 31 1 23 25 1 23 27 1 24 25 1 24 30 1 26 30 1 27 28 1 28 29 1 29 30 1', '31 34 H 16.56 -14.51 H 12.45 -13.10 H 14.44 -12.20 C 13.33 -15.67 C 22.79 -8.24 C 12.13 -10.01 C 11.68 -11.88 C 17.07 -13.32 O 17.07 -7.33 O 17.34 -10.10 O 13.19 -8.84 O 17.50 -10.90 C 20.80 -9.63 C 20.59 -7.20 C 19.40 -9.75 C 19.20 -7.33 C 15.76 -15.36 C 13.53 -13.97 O 15.81 -8.84 C 14.44 -14.81 C 21.39 -8.36 C 18.60 -8.60 C 13.79 -10.10 C 16.11 -11.22 C 15.22 -10.10 C 15.49 -13.97 C 12.89 -11.22 C 13.22 -12.61 C 14.44 -13.22 C 15.81 -12.61 S 17.21 -8.73 26 1 -1 28 2 -1 29 3 -1 4 20 2 5 21 1 27 6 -2 27 7 -1 30 8 -2 9 31 2 10 31 2 23 11 -2 24 12 -1 13 15 1 13 21 2 14 16 2 14 21 1 15 22 2 16 22 1 17 20 1 17 26 1 18 26 1 18 28 1 25 19 -1 19 31 1 20 29 1 22 31 1 23 25 1 23 27 1 24 25 1 24 30 1 26 30 1 27 28 1 28 29 1 29 30 1', '31 34 H 16.56 -14.51 H 12.45 -13.10 H 14.44 -12.20 C:104 13.33 -15.67 C:22 22.79 -8.24 C:27 12.13 -10.01 C:22 11.68 -11.88 C:25 17.07 -13.32 O 17.07 -7.33 O 17.34 -10.10 O 13.19 -8.84 O 17.50 -10.90 C:130 20.80 -9.63 C:130 20.59 -7.20 C:134 19.40 -9.75 C:134 19.20 -7.33 C:36 15.76 -15.36 C:33 13.53 -13.97 O 15.81 -8.84 C:156 14.44 -14.81 C:128 21.39 -8.36 C:145 18.60 -8.60 C:70 13.79 -10.10 C:79 16.11 -11.22 C:85 15.22 -10.10 C:43 15.49 -13.97 C:38 12.89 -11.22 C:54 13.22 -12.61 C:54 14.44 -13.22 C:51 15.81 -12.61 S 17.21 -8.73 26 1 -1 28 2 -1 29 3 -1 4 20 2 5 21 1 27 6 -2 27 7 -1 30 8 -2 9 31 2 10 31 2 23 11 -2 24 12 -1 13 15 1 13 21 2 14 16 2 14 21 1 15 22 2 16 22 1 17 20 1 17 26 1 18 26 1 18 28 1 25 19 -1 19 31 1 20 29 1 22 31 1 23 25 1 23 27 1 24 25 1 24 30 1 26 30 1 27 28 1 28 29 1 29 30 1', 'C22H30O5S', 406.322, 'C', 'np02_1540_13', 4260, '', '', '1', 1, NULL, NULL),
(17086, '(4R,5R,7S,8S,9S,10S,11S)-7,9-Diacetyloxy-8-tosyloxyjiquilp-3(12)-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Jiquilpanes', '[H][C@@:11]13[CH2:2][C:3](=[CH2:12])[C@:4]4([H])[C@:5]([H])([CH2:1]1)[C@:6]([CH3:14])([CH3:13])[C@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8](OS(=O)(=O)[c:101]2[cH:102][cH:103][c:104]([CH3:107])[cH:105][cH:106]2)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@:10]34[CH3:15]', '[H][C@@]13CC(=C)[C@]4([H])[C@]([H])(C1)[C@](C)(C)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@]34C', '[H][C@@:44]13[CH2:35][C:155](=[CH2:104])[C@:55]4([H])[C@:53]([H])([CH2:33]1)[C@:38]([CH3:26])([CH3:23])[C@H:71](O[C:171]([CH3:21])=O)[C@@H:78](OS(=O)(=O)[c:145]2[cH:134][cH:130][c:128]([CH3:22])[cH:130][cH:134]2)[C@@H:78](O[C:170]([CH3:21])=O)[C@@:50]34[CH3:23]', '37 40 H 16.90 -14.51 H 12.79 -13.10 H 14.78 -12.20 C:12 13.67 -15.67 C:7002 11.54 -7.46 C:9002 20.16 -11.61 C:107 23.13 -8.24 C:14 12.02 -11.88 C:13 12.47 -10.01 C:15 17.41 -13.32 O 11.34 -9.88 O 18.37 -13.26 O 17.68 -10.10 O 17.41 -7.33 C:103 20.93 -7.20 C:105 21.14 -9.63 C:102 19.54 -7.33 C:106 19.74 -9.75 C:2 16.10 -15.36 C:1 13.87 -13.97 O 13.53 -8.84 O 17.84 -10.90 O 16.15 -8.84 C:7001 12.14 -8.73 C:9001 18.79 -11.92 C:3 14.78 -14.81 C:104 21.73 -8.36 C:101 18.94 -8.60 C:8 15.56 -10.10 C:7 14.13 -10.10 C:9 16.45 -11.22 C:11 15.83 -13.97 C:6 13.23 -11.22 C:5 13.56 -12.61 C:4 14.78 -13.22 C:10 16.15 -12.61 S 17.55 -8.73 32 1 -1 34 2 -1 35 3 -1 4 26 2 5 24 1 6 25 1 7 27 1 33 8 -1 33 9 -2 36 10 -2 11 24 2 12 25 2 13 37 2 14 37 2 15 17 2 15 27 1 16 18 1 16 27 2 17 28 1 18 28 2 19 26 1 19 32 1 20 32 1 20 34 1 21 24 1 30 21 -2 22 25 1 31 22 -1 29 23 -1 23 37 1 26 35 1 28 37 1 29 30 1 29 31 1 30 33 1 31 36 1 32 36 1 33 34 1 34 35 1 35 36 1', '37 40 H 16.90 -14.51 H 12.79 -13.10 H 14.78 -12.20 C 13.67 -15.67 C 11.54 -7.46 C 20.16 -11.61 C 23.13 -8.24 C 12.02 -11.88 C 12.47 -10.01 C 17.41 -13.32 O 11.34 -9.88 O 18.37 -13.26 O 17.68 -10.10 O 17.41 -7.33 C 20.93 -7.20 C 21.14 -9.63 C 19.54 -7.33 C 19.74 -9.75 C 16.10 -15.36 C 13.87 -13.97 O 13.53 -8.84 O 17.84 -10.90 O 16.15 -8.84 C 12.14 -8.73 C 18.79 -11.92 C 14.78 -14.81 C 21.73 -8.36 C 18.94 -8.60 C 15.56 -10.10 C 14.13 -10.10 C 16.45 -11.22 C 15.83 -13.97 C 13.23 -11.22 C 13.56 -12.61 C 14.78 -13.22 C 16.15 -12.61 S 17.55 -8.73 32 1 -1 34 2 -1 35 3 -1 4 26 2 5 24 1 6 25 1 7 27 1 33 8 -1 33 9 -2 36 10 -2 11 24 2 12 25 2 13 37 2 14 37 2 15 17 2 15 27 1 16 18 1 16 27 2 17 28 1 18 28 2 19 26 1 19 32 1 20 32 1 20 34 1 21 24 1 30 21 -2 22 25 1 31 22 -1 29 23 -1 23 37 1 26 35 1 28 37 1 29 30 1 29 31 1 30 33 1 31 36 1 32 36 1 33 34 1 34 35 1 35 36 1', '37 40 H 16.90 -14.51 H 12.79 -13.10 H 14.78 -12.20 C:104 13.67 -15.67 C:21 11.54 -7.46 C:21 20.16 -11.61 C:22 23.13 -8.24 C:26 12.02 -11.88 C:23 12.47 -10.01 C:23 17.41 -13.32 O 11.34 -9.88 O 18.37 -13.26 O 17.68 -10.10 O 17.41 -7.33 C:130 20.93 -7.20 C:130 21.14 -9.63 C:134 19.54 -7.33 C:134 19.74 -9.75 C:35 16.10 -15.36 C:33 13.87 -13.97 O 13.53 -8.84 O 17.84 -10.90 O 16.15 -8.84 C:171 12.14 -8.73 C:170 18.79 -11.92 C:155 14.78 -14.81 C:128 21.73 -8.36 C:145 18.94 -8.60 C:78 15.56 -10.10 C:71 14.13 -10.10 C:78 16.45 -11.22 C:44 15.83 -13.97 C:38 13.23 -11.22 C:53 13.56 -12.61 C:55 14.78 -13.22 C:50 16.15 -12.61 S 17.55 -8.73 32 1 -1 34 2 -1 35 3 -1 4 26 2 5 24 1 6 25 1 7 27 1 33 8 -1 33 9 -2 36 10 -2 11 24 2 12 25 2 13 37 2 14 37 2 15 17 2 15 27 1 16 18 1 16 27 2 17 28 1 18 28 2 19 26 1 19 32 1 20 32 1 20 34 1 21 24 1 30 21 -2 22 25 1 31 22 -1 29 23 -1 23 37 1 26 35 1 28 37 1 29 30 1 29 31 1 30 33 1 31 36 1 32 36 1 33 34 1 34 35 1 35 36 1', 'C26H34O7S', 490.364, 'C', 'np02_1540_14', 4260, '', '', '1', 1, NULL, NULL),
(17087, '(+)-Longifolene', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@:13]2([H])[C@:7]1([H])[C@:9]([CH3:10])([CH3:11])[CH2:6][CH2:5][CH2:4][C@:3]2([CH3:8])[C:2]3=[CH2:12]', '[H][C@@]13CC[C@]2([H])[C@]1([H])[C@](C)(C)CCC[C@]2(C)C3=C', '[H][C@@:48]13[CH2:30][CH2:26][C@:45]2([H])[C@:62]1([H])[C@:34]([CH3:30])([CH3:31])[CH2:36][CH2:21][CH2:43][C@:44]2([CH3:30])[C:168]3=[CH2:99]', '18 20 H 15.64 -13.10 H 17.33 -10.80 H 15.31 -11.73 C:12 19.42 -13.66 C:10 14.54 -10.49 C:11 14.99 -8.60 C:8 19.95 -11.94 C:5 18.11 -8.69 C:6 16.68 -8.69 C:15 16.41 -14.22 C:4 19.02 -9.81 C:14 17.33 -13.46 C:2 18.39 -12.61 C:1 16.41 -12.61 C:9 15.76 -9.81 C:13 17.33 -11.85 C:7 16.09 -11.22 C:3 18.71 -11.22 14 1 -1 16 2 -1 17 3 -2 4 13 2 15 5 -1 15 6 -2 18 7 -1 8 9 1 8 11 1 9 15 1 10 12 1 10 14 1 11 18 1 12 16 1 13 14 1 13 18 1 14 17 1 15 17 1 16 17 1 16 18 1', '18 20 H 15.64 -13.10 H 17.33 -10.80 H 15.31 -11.73 C 19.42 -13.66 C 14.54 -10.49 C 14.99 -8.60 C 19.95 -11.94 C 18.11 -8.69 C 16.68 -8.69 C 16.41 -14.22 C 19.02 -9.81 C 17.33 -13.46 C 18.39 -12.61 C 16.41 -12.61 C 15.76 -9.81 C 17.33 -11.85 C 16.09 -11.22 C 18.71 -11.22 14 1 -1 16 2 -1 17 3 -2 4 13 2 15 5 -1 15 6 -2 18 7 -1 8 9 1 8 11 1 9 15 1 10 12 1 10 14 1 11 18 1 12 16 1 13 14 1 13 18 1 14 17 1 15 17 1 16 17 1 16 18 1', '18 20 H 15.64 -13.10 H 17.33 -10.80 H 15.31 -11.73 C:99 19.42 -13.66 C:30 14.54 -10.49 C:31 14.99 -8.60 C:30 19.95 -11.94 C:21 18.11 -8.69 C:36 16.68 -8.69 C:30 16.41 -14.22 C:43 19.02 -9.81 C:26 17.33 -13.46 C:168 18.39 -12.61 C:48 16.41 -12.61 C:34 15.76 -9.81 C:45 17.33 -11.85 C:62 16.09 -11.22 C:44 18.71 -11.22 14 1 -1 16 2 -1 17 3 -2 4 13 2 15 5 -1 15 6 -2 18 7 -1 8 9 1 8 11 1 9 15 1 10 12 1 10 14 1 11 18 1 12 16 1 13 14 1 13 18 1 14 17 1 15 17 1 16 17 1 16 18 1', 'C15H24', 204.184, 'C', 'hca03_106_1', 4261, '', '10', '1', 1, NULL, NULL),
(17088, 'Longicamphenylone', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C:2]3=O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])C3=O', '[H][C@@:51]13[CH2:25][CH2:25][C@@:43]2([H])[C@:48]([CH3:25])([CH2:40][CH2:20][CH2:37][C@@:34]([CH3:31])([CH3:29])[C@:61]12[H])[C:225]3=O', '18 20 H 15.64 -13.10 H 17.33 -10.80 H 15.31 -11.73 C:10 14.54 -10.49 C:11 14.99 -8.60 C:8 19.95 -11.94 O 19.42 -13.66 C:5 18.11 -8.69 C:6 16.68 -8.69 C:4 19.02 -9.81 C:15 16.41 -14.22 C:14 17.33 -13.46 C:2 18.39 -12.61 C:9 15.76 -9.81 C:1 16.41 -12.61 C:13 17.33 -11.85 C:3 18.71 -11.22 C:7 16.09 -11.22 15 1 -1 16 2 -1 18 3 -2 14 4 -1 14 5 -2 17 6 -1 7 13 2 8 9 1 8 10 1 9 14 1 10 17 1 11 12 1 11 15 1 12 16 1 13 15 1 13 17 1 14 18 1 15 18 1 16 17 1 16 18 1', '18 20 H 15.64 -13.10 H 17.33 -10.80 H 15.31 -11.73 C 14.54 -10.49 C 14.99 -8.60 C 19.95 -11.94 O 19.42 -13.66 C 18.11 -8.69 C 16.68 -8.69 C 19.02 -9.81 C 16.41 -14.22 C 17.33 -13.46 C 18.39 -12.61 C 15.76 -9.81 C 16.41 -12.61 C 17.33 -11.85 C 18.71 -11.22 C 16.09 -11.22 15 1 -1 16 2 -1 18 3 -2 14 4 -1 14 5 -2 17 6 -1 7 13 2 8 9 1 8 10 1 9 14 1 10 17 1 11 12 1 11 15 1 12 16 1 13 15 1 13 17 1 14 18 1 15 18 1 16 17 1 16 18 1', '18 20 H 15.64 -13.10 H 17.33 -10.80 H 15.31 -11.73 C:31 14.54 -10.49 C:29 14.99 -8.60 C:25 19.95 -11.94 O 19.42 -13.66 C:20 18.11 -8.69 C:37 16.68 -8.69 C:40 19.02 -9.81 C:25 16.41 -14.22 C:25 17.33 -13.46 C:225 18.39 -12.61 C:34 15.76 -9.81 C:51 16.41 -12.61 C:43 17.33 -11.85 C:48 18.71 -11.22 C:61 16.09 -11.22 15 1 -1 16 2 -1 18 3 -2 14 4 -1 14 5 -2 17 6 -1 7 13 2 8 9 1 8 10 1 9 14 1 10 17 1 11 12 1 11 15 1 12 16 1 13 15 1 13 17 1 14 18 1 15 18 1 16 17 1 16 18 1', 'C14H22O', 206.173, 'C', 'hca03_106_2', 4261, '', '10', '1', 1, NULL, NULL),
(17089, '(1¥S,6¥R,7¥R,10¥S,11¥S)-1¥,5¥,5¥-Trimethylspiro[oxiran-2,11¥-tricyclo[5.4.0.06,10]undecane]2)', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:13]12[CH2:14][CH2:15][C@:1]3([H])[C@@:7]1([H])[C@:9]([CH3:10])([CH3:11])[CH2:6][CH2:5][CH2:4][C@:3]2([CH3:8])[C@:2]34[CH2:12]O4', '[H][C@@]12CC[C@]3([H])[C@@]1([H])[C@](C)(C)CCC[C@]2(C)[C@]34CO4', '[H][C@@:45]12[CH2:26][CH2:24][C@:45]3([H])[C@@:61]1([H])[C@:33]([CH3:30])([CH3:31])[CH2:38][CH2:21][CH2:40][C@:40]2([CH3:24])[C@:72]34[CH2:54]O4', '19 22 H 17.32 -10.82 H 15.62 -13.13 H 15.28 -11.75 C:10 14.51 -10.51 C:11 14.96 -8.62 C:8 19.94 -11.96 C:5 18.10 -8.71 C:6 16.67 -8.71 C:4 19.01 -9.83 C:14 17.32 -13.49 C:15 16.39 -14.25 C:12 19.76 -12.88 O 18.86 -13.96 C:9 15.74 -9.83 C:13 17.32 -11.87 C:1 16.39 -12.64 C:3 18.70 -11.24 C:7 16.07 -11.24 C:2 18.38 -12.64 15 1 -1 16 2 -1 18 3 -2 14 4 -1 14 5 -2 17 6 -1 7 8 1 7 9 1 8 14 1 9 17 1 10 11 1 10 15 1 11 16 1 12 13 1 12 19 1 19 13 -1 14 18 1 15 17 1 15 18 1 16 18 1 16 19 1 17 19 1', '19 22 H 17.32 -10.82 H 15.62 -13.13 H 15.28 -11.75 C 14.51 -10.51 C 14.96 -8.62 C 19.94 -11.96 C 18.10 -8.71 C 16.67 -8.71 C 19.01 -9.83 C 17.32 -13.49 C 16.39 -14.25 C 19.76 -12.88 O 18.86 -13.96 C 15.74 -9.83 C 17.32 -11.87 C 16.39 -12.64 C 18.70 -11.24 C 16.07 -11.24 C 18.38 -12.64 15 1 -1 16 2 -1 18 3 -2 14 4 -1 14 5 -2 17 6 -1 7 8 1 7 9 1 8 14 1 9 17 1 10 11 1 10 15 1 11 16 1 12 13 1 12 19 1 19 13 -1 14 18 1 15 17 1 15 18 1 16 18 1 16 19 1 17 19 1', '19 22 H 17.32 -10.82 H 15.62 -13.13 H 15.28 -11.75 C:30 14.51 -10.51 C:31 14.96 -8.62 C:24 19.94 -11.96 C:21 18.10 -8.71 C:38 16.67 -8.71 C:40 19.01 -9.83 C:26 17.32 -13.49 C:24 16.39 -14.25 C:54 19.76 -12.88 O 18.86 -13.96 C:33 15.74 -9.83 C:45 17.32 -11.87 C:45 16.39 -12.64 C:40 18.70 -11.24 C:61 16.07 -11.24 C:72 18.38 -12.64 15 1 -1 16 2 -1 18 3 -2 14 4 -1 14 5 -2 17 6 -1 7 8 1 7 9 1 8 14 1 9 17 1 10 11 1 10 15 1 11 16 1 12 13 1 12 19 1 19 13 -1 14 18 1 15 17 1 15 18 1 16 18 1 16 19 1 17 19 1', 'C15H24O', 220.184, 'C', 'hca03_106_3', 4261, '', '10', '1', 1, NULL, NULL),
(17090, '(E)-[(1S,6R,7R,10S)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undec-11-ylidene]methanol2)', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@:9]([CH3:11])([CH3:10])[C@:7]12[H])[C:2]3=[CH:12]O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@](C)(C)[C@]12[H])C3=CO', '[H][C@@:39]13[CH2:29][CH2:26][C@@:45]2([H])[C@:42]([CH3:31])([CH2:43][CH2:21][CH2:36][C@:33]([CH3:31])([CH3:30])[C@:62]12[H])[C:133]3=[CH:130]O', '19 21 H 15.74 -12.80 H 17.36 -10.40 H 15.34 -11.32 C:11 15.02 -8.19 C:10 14.57 -10.08 C:8 19.98 -11.54 O 19.09 -14.61 C:12 19.45 -13.25 C:5 18.14 -8.28 C:6 16.70 -8.28 C:15 16.44 -13.80 C:4 19.03 -9.41 C:14 17.36 -13.05 C:2 18.41 -12.21 C:9 15.79 -9.41 C:1 16.44 -12.21 C:13 17.36 -11.45 C:3 18.75 -10.81 C:7 16.12 -10.81 16 1 -1 17 2 -1 19 3 -2 15 4 -2 15 5 -1 18 6 -1 7 8 1 8 14 2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.74 -12.80 H 17.36 -10.40 H 15.34 -11.32 C 15.02 -8.19 C 14.57 -10.08 C 19.98 -11.54 O 19.09 -14.61 C 19.45 -13.25 C 18.14 -8.28 C 16.70 -8.28 C 16.44 -13.80 C 19.03 -9.41 C 17.36 -13.05 C 18.41 -12.21 C 15.79 -9.41 C 16.44 -12.21 C 17.36 -11.45 C 18.75 -10.81 C 16.12 -10.81 16 1 -1 17 2 -1 19 3 -2 15 4 -2 15 5 -1 18 6 -1 7 8 1 8 14 2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.74 -12.80 H 17.36 -10.40 H 15.34 -11.32 C:31 15.02 -8.19 C:30 14.57 -10.08 C:31 19.98 -11.54 O 19.09 -14.61 C:130 19.45 -13.25 C:21 18.14 -8.28 C:36 16.70 -8.28 C:29 16.44 -13.80 C:43 19.03 -9.41 C:26 17.36 -13.05 C:133 18.41 -12.21 C:33 15.79 -9.41 C:39 16.44 -12.21 C:45 17.36 -11.45 C:42 18.75 -10.81 C:62 16.12 -10.81 16 1 -1 17 2 -1 19 3 -2 15 4 -2 15 5 -1 18 6 -1 7 8 1 8 14 2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C', 'hca03_106_4', 4261, '', '10', '1', 1, NULL, NULL),
(17091, '(E)-[(1S,3aR,4S,8aR)-Decahydro-4,8,8-trimethyl-1,4-methanoazulen-9-ylidene]methanol', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C:2]3=[CH:12]O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])C3=CO', '[H][C@@:44]13[CH2:31][CH2:26][C@@:46]2([H])[C@:43]([CH3:27])([CH2:38][CH2:21][CH2:37][C@@:33]([CH3:30])([CH3:30])[C@:62]12[H])[C:132]3=[CH:129]O', '19 21 H 15.29 -13.25 H 16.91 -10.85 H 14.89 -11.77 C:10 14.12 -10.53 C:11 14.57 -8.64 C:8 19.53 -11.99 O 20.37 -13.38 C:12 19.00 -13.70 C:5 17.69 -8.73 C:6 16.25 -8.73 C:15 15.99 -14.25 C:4 18.58 -9.86 C:14 16.91 -13.50 C:2 17.96 -12.66 C:9 15.34 -9.86 C:1 15.99 -12.66 C:13 16.91 -11.90 C:3 18.30 -11.26 C:7 15.67 -11.26 16 1 -1 17 2 -1 19 3 -2 15 4 -1 15 5 -2 18 6 -1 7 8 1 8 14 2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.29 -13.25 H 16.91 -10.85 H 14.89 -11.77 C 14.12 -10.53 C 14.57 -8.64 C 19.53 -11.99 O 20.37 -13.38 C 19.00 -13.70 C 17.69 -8.73 C 16.25 -8.73 C 15.99 -14.25 C 18.58 -9.86 C 16.91 -13.50 C 17.96 -12.66 C 15.34 -9.86 C 15.99 -12.66 C 16.91 -11.90 C 18.30 -11.26 C 15.67 -11.26 16 1 -1 17 2 -1 19 3 -2 15 4 -1 15 5 -2 18 6 -1 7 8 1 8 14 2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.29 -13.25 H 16.91 -10.85 H 14.89 -11.77 C:30 14.12 -10.53 C:30 14.57 -8.64 C:27 19.53 -11.99 O 20.37 -13.38 C:129 19.00 -13.70 C:21 17.69 -8.73 C:37 16.25 -8.73 C:31 15.99 -14.25 C:38 18.58 -9.86 C:26 16.91 -13.50 C:132 17.96 -12.66 C:33 15.34 -9.86 C:44 15.99 -12.66 C:46 16.91 -11.90 C:43 18.30 -11.26 C:62 15.67 -11.26 16 1 -1 17 2 -1 19 3 -2 15 4 -1 15 5 -2 18 6 -1 7 8 1 8 14 2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C+C', 'hca03_106_5', 4261, '', '10', '1', 1, NULL, NULL),
(17092, '(1S,6S,7R,10S,11R)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undecane-11-carbaldehyde2)', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C@@H:2]3[CH:12]=O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])[C@@H]3C=O', '[H][C@@:38]13[CH2:32][CH2:25][C@@:46]2([H])[C@:46]([CH3:33])([CH2:36][CH2:21][CH2:37][C@@:33]([CH3:32])([CH3:31])[C@:64]12[H])[C@@H:68]3[CH:205]=O', '19 21 H 15.29 -13.26 H 16.90 -10.85 H 14.89 -11.78 C:10 14.12 -10.53 C:11 14.57 -8.63 C:8 19.53 -12.00 O 20.37 -13.39 C:12 19.00 -13.70 C:5 17.68 -8.72 C:6 16.25 -8.72 C:15 15.99 -14.25 C:4 18.58 -9.86 C:14 16.90 -13.50 C:2 17.95 -12.67 C:9 15.34 -9.86 C:1 15.99 -12.67 C:13 16.90 -11.91 C:3 18.30 -11.26 C:7 15.67 -11.26 16 1 -1 17 2 -1 19 3 -2 15 4 -1 15 5 -2 18 6 -1 7 8 2 14 8 -2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.29 -13.26 H 16.90 -10.85 H 14.89 -11.78 C 14.12 -10.53 C 14.57 -8.63 C 19.53 -12.00 O 20.37 -13.39 C 19.00 -13.70 C 17.68 -8.72 C 16.25 -8.72 C 15.99 -14.25 C 18.58 -9.86 C 16.90 -13.50 C 17.95 -12.67 C 15.34 -9.86 C 15.99 -12.67 C 16.90 -11.91 C 18.30 -11.26 C 15.67 -11.26 16 1 -1 17 2 -1 19 3 -2 15 4 -1 15 5 -2 18 6 -1 7 8 2 14 8 -2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.29 -13.26 H 16.90 -10.85 H 14.89 -11.78 C:32 14.12 -10.53 C:31 14.57 -8.63 C:33 19.53 -12.00 O 20.37 -13.39 C:205 19.00 -13.70 C:21 17.68 -8.72 C:37 16.25 -8.72 C:32 15.99 -14.25 C:36 18.58 -9.86 C:25 16.90 -13.50 C:68 17.95 -12.67 C:33 15.34 -9.86 C:38 15.99 -12.67 C:46 16.90 -11.91 C:46 18.30 -11.26 C:64 15.67 -11.26 16 1 -1 17 2 -1 19 3 -2 15 4 -1 15 5 -2 18 6 -1 7 8 2 14 8 -2 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C', 'hca03_106_6', 4261, '', '10', '1', 1, NULL, NULL),
(17093, '(1S,6S,7R,10S,11S)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undecane-11-carbaldehyde2)', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@:9]([CH3:11])([CH3:10])[C@:7]12[H])[C@H:2]3[CH:12]=O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@](C)(C)[C@]12[H])[C@H]3C=O', '[H][C@@:40]13[CH2:23][CH2:26][C@@:46]2([H])[C@:43]([CH3:26])([CH2:44][CH2:21][CH2:39][C@:33]([CH3:30])([CH3:32])[C@:62]12[H])[C@H:61]3[CH:206]=O', '19 21 H 15.28 -13.25 H 16.89 -10.84 H 14.88 -11.77 C:11 14.56 -8.63 C:10 14.11 -10.52 C:8 19.52 -11.99 O 20.37 -13.38 C:12 18.99 -13.69 C:5 17.67 -8.72 C:6 16.24 -8.72 C:15 15.98 -14.24 C:4 18.57 -9.85 C:14 16.89 -13.49 C:2 17.94 -12.66 C:9 15.33 -9.85 C:1 15.98 -12.66 C:13 16.89 -11.90 C:3 18.29 -11.25 C:7 15.66 -11.25 16 1 -1 17 2 -1 19 3 -2 15 4 -2 15 5 -1 18 6 -1 7 8 2 14 8 -1 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.28 -13.25 H 16.89 -10.84 H 14.88 -11.77 C 14.56 -8.63 C 14.11 -10.52 C 19.52 -11.99 O 20.37 -13.38 C 18.99 -13.69 C 17.67 -8.72 C 16.24 -8.72 C 15.98 -14.24 C 18.57 -9.85 C 16.89 -13.49 C 17.94 -12.66 C 15.33 -9.85 C 15.98 -12.66 C 16.89 -11.90 C 18.29 -11.25 C 15.66 -11.25 16 1 -1 17 2 -1 19 3 -2 15 4 -2 15 5 -1 18 6 -1 7 8 2 14 8 -1 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 15.28 -13.25 H 16.89 -10.84 H 14.88 -11.77 C:30 14.56 -8.63 C:32 14.11 -10.52 C:26 19.52 -11.99 O 20.37 -13.38 C:206 18.99 -13.69 C:21 17.67 -8.72 C:39 16.24 -8.72 C:23 15.98 -14.24 C:44 18.57 -9.85 C:26 16.89 -13.49 C:61 17.94 -12.66 C:33 15.33 -9.85 C:40 15.98 -12.66 C:46 16.89 -11.90 C:43 18.29 -11.25 C:62 15.66 -11.25 16 1 -1 17 2 -1 19 3 -2 15 4 -2 15 5 -1 18 6 -1 7 8 2 14 8 -1 9 10 1 9 12 1 10 15 1 11 13 1 11 16 1 12 18 1 13 17 1 14 16 1 14 18 1 15 19 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C', 'hca03_106_7', 4261, '', '10', '1', 1, NULL, NULL),
(17094, '(1S,6S,7R,10S,11R)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undecane-11-carboxylic Acid2', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C@@H:2]3[C:12](=O)O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])[C@@H]3C(=O)O', '[H][C@@:40]13[CH2:32][CH2:25][C@@:46]2([H])[C@:47]([CH3:32])([CH2:37][CH2:20][CH2:37][C@@:33]([CH3:32])([CH3:30])[C@:61]12[H])[C@@H:64]3[C:180](=O)O', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:10 14.11 -10.13 C:11 14.56 -8.24 C:8 19.52 -11.60 O 20.37 -12.99 O 18.65 -14.66 C:5 17.67 -8.33 C:6 16.24 -8.33 C:15 15.98 -13.85 C:14 16.89 -13.10 C:4 18.57 -9.46 C:12 18.99 -13.30 C:2 17.94 -12.27 C:9 15.33 -9.46 C:1 15.98 -12.27 C:13 16.89 -11.51 C:3 18.29 -10.86 C:7 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 16 4 -1 16 5 -2 19 6 -1 7 14 2 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C 14.11 -10.13 C 14.56 -8.24 C 19.52 -11.60 O 20.37 -12.99 O 18.65 -14.66 C 17.67 -8.33 C 16.24 -8.33 C 15.98 -13.85 C 16.89 -13.10 C 18.57 -9.46 C 18.99 -13.30 C 17.94 -12.27 C 15.33 -9.46 C 15.98 -12.27 C 16.89 -11.51 C 18.29 -10.86 C 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 16 4 -1 16 5 -2 19 6 -1 7 14 2 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:32 14.11 -10.13 C:30 14.56 -8.24 C:32 19.52 -11.60 O 20.37 -12.99 O 18.65 -14.66 C:20 17.67 -8.33 C:37 16.24 -8.33 C:32 15.98 -13.85 C:25 16.89 -13.10 C:37 18.57 -9.46 C:180 18.99 -13.30 C:64 17.94 -12.27 C:33 15.33 -9.46 C:40 15.98 -12.27 C:46 16.89 -11.51 C:47 18.29 -10.86 C:61 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 16 4 -1 16 5 -2 19 6 -1 7 14 2 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', 'C15H24O2', 236.183, 'C', 'hca03_106_8', 4261, '', '10', '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
(17095, '(1S,6S,7R,10S,11S)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undecane-11-carboxylic Acid2', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C@H:2]3[C:12](=O)O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])[C@H]3C(=O)O', '[H][C@@:41]13[CH2:23][CH2:26][C@@:45]2([H])[C@:42]([CH3:26])([CH2:43][CH2:21][CH2:39][C@@:33]([CH3:33])([CH3:29])[C@:62]12[H])[C@H:53]3[C:180](=O)O', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:10 14.11 -10.13 C:11 14.56 -8.24 C:8 19.52 -11.60 O 20.37 -12.99 O 18.65 -14.66 C:5 17.67 -8.33 C:6 16.24 -8.33 C:15 15.98 -13.85 C:14 16.89 -13.10 C:4 18.57 -9.46 C:12 18.99 -13.30 C:2 17.94 -12.27 C:9 15.33 -9.46 C:1 15.98 -12.27 C:13 16.89 -11.51 C:3 18.29 -10.86 C:7 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 16 4 -1 16 5 -2 19 6 -1 7 14 2 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C 14.11 -10.13 C 14.56 -8.24 C 19.52 -11.60 O 20.37 -12.99 O 18.65 -14.66 C 17.67 -8.33 C 16.24 -8.33 C 15.98 -13.85 C 16.89 -13.10 C 18.57 -9.46 C 18.99 -13.30 C 17.94 -12.27 C 15.33 -9.46 C 15.98 -12.27 C 16.89 -11.51 C 18.29 -10.86 C 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 16 4 -1 16 5 -2 19 6 -1 7 14 2 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:33 14.11 -10.13 C:29 14.56 -8.24 C:26 19.52 -11.60 O 20.37 -12.99 O 18.65 -14.66 C:21 17.67 -8.33 C:39 16.24 -8.33 C:23 15.98 -13.85 C:26 16.89 -13.10 C:43 18.57 -9.46 C:180 18.99 -13.30 C:53 17.94 -12.27 C:33 15.33 -9.46 C:41 15.98 -12.27 C:45 16.89 -11.51 C:42 18.29 -10.86 C:62 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 16 4 -1 16 5 -2 19 6 -1 7 14 2 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', 'C15H24O2', 236.183, 'C', 'hca03_106_9', 4261, '', '10', '1', 1, NULL, NULL),
(17096, '(1R)-1-[(1S,6S,7R,10S,11R)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undec-11-yl]ethanol2)', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@:9]([CH3:11])([CH3:10])[C@:7]12[H])[C@@H:2]3[C@H:12]([CH3:12001])O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@](C)(C)[C@]12[H])[C@@H]3[C@H](C)O', '[H][C@@:41]13[CH2:35][CH2:25][C@@:45]2([H])[C@:46]([CH3:33])([CH2:36][CH2:21][CH2:39][C@:33]([CH3:31])([CH3:32])[C@:64]12[H])[C@@H:66]3[C@H:69]([CH3:24])O', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:12001 20.37 -12.99 C:11 14.56 -8.24 C:10 14.11 -10.13 C:8 19.52 -11.60 O 18.65 -14.66 C:5 17.67 -8.33 C:6 16.24 -8.33 C:15 15.98 -13.85 C:14 16.89 -13.10 C:4 18.57 -9.46 C:12 18.99 -13.30 C:2 17.94 -12.27 C:9 15.33 -9.46 C:1 15.98 -12.27 C:13 16.89 -11.51 C:3 18.29 -10.86 C:7 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -2 16 5 -2 16 6 -1 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C 20.37 -12.99 C 14.56 -8.24 C 14.11 -10.13 C 19.52 -11.60 O 18.65 -14.66 C 17.67 -8.33 C 16.24 -8.33 C 15.98 -13.85 C 16.89 -13.10 C 18.57 -9.46 C 18.99 -13.30 C 17.94 -12.27 C 15.33 -9.46 C 15.98 -12.27 C 16.89 -11.51 C 18.29 -10.86 C 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -2 16 5 -2 16 6 -1 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:24 20.37 -12.99 C:31 14.56 -8.24 C:32 14.11 -10.13 C:33 19.52 -11.60 O 18.65 -14.66 C:21 17.67 -8.33 C:39 16.24 -8.33 C:35 15.98 -13.85 C:25 16.89 -13.10 C:36 18.57 -9.46 C:69 18.99 -13.30 C:66 17.94 -12.27 C:33 15.33 -9.46 C:41 15.98 -12.27 C:45 16.89 -11.51 C:46 18.29 -10.86 C:64 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -2 16 5 -2 16 6 -1 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', 'C16H28O', 236.194, 'C', 'hca03_106_13', 4261, '', '10', '1', 1, NULL, NULL),
(17097, '(R,1S,3aR,4S,8aS,9R)-Decahydro-,4,8,8-tetramethyl-1,4-methanoazulene-9-methanol', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C@@H:2]3[C@@H:12]([CH3:12001])O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])[C@@H]3[C@@H](C)O', '[H][C@@:40]13[CH2:35][CH2:25][C@@:46]2([H])[C@:45]([CH3:33])([CH2:36][CH2:21][CH2:39][C@@:33]([CH3:32])([CH3:31])[C@:64]12[H])[C@@H:65]3[C@@H:68]([CH3:25])O', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:12001 20.37 -12.99 C:10 14.11 -10.13 C:11 14.56 -8.24 C:8 19.52 -11.60 O 18.65 -14.66 C:5 17.67 -8.33 C:6 16.24 -8.33 C:15 15.98 -13.85 C:14 16.89 -13.10 C:4 18.57 -9.46 C:12 18.99 -13.30 C:2 17.94 -12.27 C:9 15.33 -9.46 C:1 15.98 -12.27 C:13 16.89 -11.51 C:3 18.29 -10.86 C:7 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -1 16 5 -1 16 6 -2 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C 20.37 -12.99 C 14.11 -10.13 C 14.56 -8.24 C 19.52 -11.60 O 18.65 -14.66 C 17.67 -8.33 C 16.24 -8.33 C 15.98 -13.85 C 16.89 -13.10 C 18.57 -9.46 C 18.99 -13.30 C 17.94 -12.27 C 15.33 -9.46 C 15.98 -12.27 C 16.89 -11.51 C 18.29 -10.86 C 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -1 16 5 -1 16 6 -2 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:25 20.37 -12.99 C:32 14.11 -10.13 C:31 14.56 -8.24 C:33 19.52 -11.60 O 18.65 -14.66 C:21 17.67 -8.33 C:39 16.24 -8.33 C:35 15.98 -13.85 C:25 16.89 -13.10 C:36 18.57 -9.46 C:68 18.99 -13.30 C:65 17.94 -12.27 C:33 15.33 -9.46 C:40 15.98 -12.27 C:46 16.89 -11.51 C:45 18.29 -10.86 C:64 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -1 16 5 -1 16 6 -2 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -2 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', 'C16H28O', 236.194, 'C+C', 'hca03_106_14', 4261, '', '10', '1', 1, NULL, NULL),
(17098, '(1S)-1-[(1S,6S,7R,10S,11S)-1,5,5-Trimethyltricyclo[5.4.0.06,10]undec-11-yl]ethanol2)', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@:9]([CH3:11])([CH3:10])[C@:7]12[H])[C@H:2]3[C@H:12]([CH3:12001])O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@](C)(C)[C@]12[H])[C@H]3[C@H](C)O', '[H][C@@:42]13[CH2:26][CH2:22][C@@:46]2([H])[C@:41]([CH3:24])([CH2:45][CH2:22][CH2:40][C@:33]([CH3:29])([CH3:33])[C@:62]12[H])[C@H:56]3[C@H:68]([CH3:24])O', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:12001 20.37 -12.99 C:11 14.56 -8.24 C:10 14.11 -10.13 C:8 19.52 -11.60 O 18.65 -14.66 C:5 17.67 -8.33 C:6 16.24 -8.33 C:15 15.98 -13.85 C:14 16.89 -13.10 C:4 18.57 -9.46 C:12 18.99 -13.30 C:2 17.94 -12.27 C:9 15.33 -9.46 C:1 15.98 -12.27 C:13 16.89 -11.51 C:3 18.29 -10.86 C:7 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -2 16 5 -2 16 6 -1 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C 20.37 -12.99 C 14.56 -8.24 C 14.11 -10.13 C 19.52 -11.60 O 18.65 -14.66 C 17.67 -8.33 C 16.24 -8.33 C 15.98 -13.85 C 16.89 -13.10 C 18.57 -9.46 C 18.99 -13.30 C 17.94 -12.27 C 15.33 -9.46 C 15.98 -12.27 C 16.89 -11.51 C 18.29 -10.86 C 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -2 16 5 -2 16 6 -1 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:24 20.37 -12.99 C:29 14.56 -8.24 C:33 14.11 -10.13 C:24 19.52 -11.60 O 18.65 -14.66 C:22 17.67 -8.33 C:40 16.24 -8.33 C:26 15.98 -13.85 C:22 16.89 -13.10 C:45 18.57 -9.46 C:68 18.99 -13.30 C:56 17.94 -12.27 C:33 15.33 -9.46 C:42 15.98 -12.27 C:46 16.89 -11.51 C:41 18.29 -10.86 C:62 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -2 16 5 -2 16 6 -1 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', 'C16H28O', 236.194, 'C', 'hca03_106_15', 4261, '', '10', '1', 1, NULL, NULL),
(17099, '(αS,1S,3aR,4S,8aS,9S)-Decahydro-α,4,8,8-tetramethyl-1,4-methanoazulene-9-ethanol', '', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:1]13[CH2:15][CH2:14][C@@:13]2([H])[C@:3]([CH3:8])([CH2:4][CH2:5][CH2:6][C@@:9]([CH3:10])([CH3:11])[C@:7]12[H])[C@H:2]3[C@@H:12]([CH3:12001])O', '[H][C@@]13CC[C@@]2([H])[C@](C)(CCC[C@@](C)(C)[C@]12[H])[C@H]3[C@@H](C)O', '[H][C@@:41]13[CH2:26][CH2:22][C@@:47]2([H])[C@:40]([CH3:24])([CH2:45][CH2:22][CH2:40][C@@:33]([CH3:33])([CH3:30])[C@:61]12[H])[C@H:55]3[C@@H:66]([CH3:24])O', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:12001 20.37 -12.99 C:10 14.11 -10.13 C:11 14.56 -8.24 C:8 19.52 -11.60 O 18.65 -14.66 C:5 17.67 -8.33 C:6 16.24 -8.33 C:15 15.98 -13.85 C:14 16.89 -13.10 C:4 18.57 -9.46 C:12 18.99 -13.30 C:2 17.94 -12.27 C:9 15.33 -9.46 C:1 15.98 -12.27 C:13 16.89 -11.51 C:3 18.29 -10.86 C:7 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -1 16 5 -1 16 6 -2 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C 20.37 -12.99 C 14.11 -10.13 C 14.56 -8.24 C 19.52 -11.60 O 18.65 -14.66 C 17.67 -8.33 C 16.24 -8.33 C 15.98 -13.85 C 16.89 -13.10 C 18.57 -9.46 C 18.99 -13.30 C 17.94 -12.27 C 15.33 -9.46 C 15.98 -12.27 C 16.89 -11.51 C 18.29 -10.86 C 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -1 16 5 -1 16 6 -2 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', '20 22 H 15.28 -12.86 H 16.89 -10.45 H 14.88 -11.38 C:24 20.37 -12.99 C:33 14.11 -10.13 C:30 14.56 -8.24 C:24 19.52 -11.60 O 18.65 -14.66 C:22 17.67 -8.33 C:40 16.24 -8.33 C:26 15.98 -13.85 C:22 16.89 -13.10 C:45 18.57 -9.46 C:66 18.99 -13.30 C:55 17.94 -12.27 C:33 15.33 -9.46 C:41 15.98 -12.27 C:47 16.89 -11.51 C:40 18.29 -10.86 C:61 15.66 -10.86 17 1 -1 18 2 -1 20 3 -2 14 4 -1 16 5 -1 16 6 -2 19 7 -1 8 14 1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 19 1 15 14 -1 15 17 1 15 19 1 16 20 1 17 20 1 18 19 1 18 20 1', 'C16H28O', 236.194, 'C+C', 'hca03_106_16', 4261, '', '10', '1', 1, NULL, NULL),
(17100, 'Tamariscene', '(-)-(1R,2S,3R,4S,7R,8S)-4,8-dimethyl-2-(1¥-methyl-ethylene)-tricyclo[5.3.0.01.3]decane', 'Terpenoids', 'Sesquiterpenoids', 'Tamariscanes', '[H][C@@:6]13[CH2:5][CH2:4][C@@H:3]([CH3:14])[C@@:2]2([H])[CH:10]([C:11](=[CH2:12])[CH3:13])[C@@:1]12[CH2:9][CH2:8][C@H:7]3[CH3:15]', '[H][C@@]13CC[C@@H](C)[C@@]2([H])C(C(=C)C)[C@@]12CC[C@H]3C', '[H][C@@:50]13[CH2:30][CH2:29][C@@H:29]([CH3:21])[C@@:30]2([H])[CH:34]([C:145](=[CH2:110])[CH3:24])[C@@:34]12[CH2:30][CH2:36][C@H:45]3[CH3:19]', '17 19 H 18.03 -8.77 H 16.78 -12.92 C:12 20.14 -13.81 C:13 18.03 -15.03 C:15 19.89 -7.86 C:14 14.24 -11.91 C:4 15.51 -9.70 C:8 20.29 -10.43 C:5 16.78 -8.97 C:9 19.43 -11.63 C:11 18.74 -13.81 C:7 19.43 -9.26 C:3 15.51 -11.17 C:10 18.03 -12.59 C:6 18.03 -9.70 C:2 16.78 -11.91 C:1 18.03 -11.17 15 1 -2 16 2 -1 3 11 2 4 11 1 12 5 -2 13 6 -2 7 9 1 7 13 1 8 10 1 8 12 1 9 15 1 10 17 1 11 14 1 12 15 1 13 16 1 14 16 1 17 14 -2 15 17 1 16 17 1', '17 19 H 18.03 -8.77 H 16.78 -12.92 C 20.14 -13.81 C 18.03 -15.03 C 19.89 -7.86 C 14.24 -11.91 C 15.51 -9.70 C 20.29 -10.43 C 16.78 -8.97 C 19.43 -11.63 C 18.74 -13.81 C 19.43 -9.26 C 15.51 -11.17 C 18.03 -12.59 C 18.03 -9.70 C 16.78 -11.91 C 18.03 -11.17 15 1 -2 16 2 -1 3 11 2 4 11 1 12 5 -2 13 6 -2 7 9 1 7 13 1 8 10 1 8 12 1 9 15 1 10 17 1 11 14 1 12 15 1 13 16 1 14 16 1 17 14 -2 15 17 1 16 17 1', '17 19 H 18.03 -8.77 H 16.78 -12.92 C:110 20.14 -13.81 C:24 18.03 -15.03 C:19 19.89 -7.86 C:21 14.24 -11.91 C:29 15.51 -9.70 C:36 20.29 -10.43 C:30 16.78 -8.97 C:30 19.43 -11.63 C:145 18.74 -13.81 C:45 19.43 -9.26 C:29 15.51 -11.17 C:34 18.03 -12.59 C:50 18.03 -9.70 C:30 16.78 -11.91 C:34 18.03 -11.17 15 1 -2 16 2 -1 3 11 2 4 11 1 12 5 -2 13 6 -2 7 9 1 7 13 1 8 10 1 8 12 1 9 15 1 10 17 1 11 14 1 12 15 1 13 16 1 14 16 1 17 14 -2 15 17 1 16 17 1', 'C15H24', 204.176, 'B', 'ph57_307_1', 4262, '', '', '1', 1, NULL, NULL),
(17102, 'Pacifigorgia-1(6),10-diene', '(-)-(1S,4R,5S-2,3,4,5,6,7)-Hexahydro-1,5-dimethyl-4-(2-methyl-1propenyl)-1H-indene', 'Terpenoids', 'Sesquiterpenoids', 'Pacifigorgianes', '[CH3:13][C:11]([CH3:12])=[CH:10][C@H:2]1[C:1]2=[C:6]([CH2:5][CH2:4][C@H:3]1[CH3:14])[C@H:7]([CH3:15])[CH2:8][CH2:9]2', 'CC(C)=C[C@H]1C2=C(CC[C@H]1C)[C@H](C)CC2', '[CH3:18][C:132]([CH3:26])=[CH:124][C@H:40]1[C:137]2=[C:138]([CH2:24][CH2:28][C@H:33]1[CH3:18])[C@H:42]([CH3:20])[CH2:32][CH2:33]2', '15 16 C:13 14.35 -12.99 C:12 15.56 -15.09 C:15 19.74 -7.73 C:14 14.35 -11.59 C:10 16.78 -12.99 C:9 19.31 -11.33 C:5 16.78 -8.79 C:8 20.13 -10.17 C:4 15.56 -9.48 C:11 15.56 -13.69 C:6 17.98 -9.48 C:1 17.98 -10.89 C:7 19.31 -9.06 C:3 15.56 -10.89 C:2 16.78 -11.59 1 10 1 2 10 1 13 3 -2 14 4 -2 5 10 2 15 5 -2 6 8 1 6 12 1 7 9 1 7 11 1 8 13 1 9 14 1 11 12 2 11 13 1 12 15 1 14 15 1', '15 16 C 14.35 -12.99 C 15.56 -15.09 C 19.74 -7.73 C 14.35 -11.59 C 16.78 -12.99 C 19.31 -11.33 C 16.78 -8.79 C 20.13 -10.17 C 15.56 -9.48 C 15.56 -13.69 C 17.98 -9.48 C 17.98 -10.89 C 19.31 -9.06 C 15.56 -10.89 C 16.78 -11.59 1 10 1 2 10 1 13 3 -2 14 4 -2 5 10 2 15 5 -2 6 8 1 6 12 1 7 9 1 7 11 1 8 13 1 9 14 1 11 12 2 11 13 1 12 15 1 14 15 1', '15 16 C:18 14.35 -12.99 C:26 15.56 -15.09 C:20 19.74 -7.73 C:18 14.35 -11.59 C:124 16.78 -12.99 C:33 19.31 -11.33 C:24 16.78 -8.79 C:32 20.13 -10.17 C:28 15.56 -9.48 C:132 15.56 -13.69 C:138 17.98 -9.48 C:137 17.98 -10.89 C:42 19.31 -9.06 C:33 15.56 -10.89 C:40 16.78 -11.59 1 10 1 2 10 1 13 3 -2 14 4 -2 5 10 2 15 5 -2 6 8 1 6 12 1 7 9 1 7 11 1 8 13 1 9 14 1 11 12 2 11 13 1 12 15 1 14 15 1', 'C15H24', 204.161, 'C', 'ph57_307_4', 4262, '', '', '1', 1, NULL, NULL),
(17103, 'Pacifigorgia-2(10),11-diene', '(+)-(1S,3aR,5S,7aS)-2,3,3a,5,6,7,7a-octahydro-1,5-dimethyl-4-(2-methyl-2-propenyl)-1H-indene', 'Terpenoids', 'Sesquiterpenoids', 'Pacifigorgianes', '[H][C@@:1]12[CH2:9][CH2:8][C@H:7]([CH3:15])[C@:6]1([H])[CH2:5][CH2:4][C@H:3]([CH3:14])[C:2]2=[CH:10][C:11](=[CH2:12])[CH3:13]', '[H][C@@]12CC[C@H](C)[C@]1([H])CC[C@H](C)C2=CC(=C)C', '[H][C@@:53]12[CH2:30][CH2:33][C@H:39]([CH3:20])[C@:57]1([H])[CH2:31][CH2:38][C@H:40]([CH3:19])[C:146]2=[CH:122][C:144](=[CH2:134])[CH3:25]', '17 18 H 18.00 -11.99 H 18.00 -8.53 C:12 19.18 -13.14 C:13 17.96 -15.25 C:14 14.21 -11.68 C:15 19.84 -7.64 C:10 16.74 -13.14 C:4 15.48 -9.47 C:8 20.25 -10.20 C:9 19.39 -11.39 C:5 16.74 -8.75 C:11 17.96 -13.84 C:2 16.74 -11.68 C:3 15.48 -10.94 C:7 19.39 -9.03 C:1 18.00 -10.94 C:6 18.00 -9.47 16 1 -2 17 2 -2 3 12 2 4 12 1 14 5 -1 15 6 -1 7 12 1 7 13 2 8 11 1 8 14 1 9 10 1 9 15 1 10 16 1 11 17 1 13 14 1 13 16 1 15 17 1 16 17 1', '17 18 H 18.00 -11.99 H 18.00 -8.53 C 19.18 -13.14 C 17.96 -15.25 C 14.21 -11.68 C 19.84 -7.64 C 16.74 -13.14 C 15.48 -9.47 C 20.25 -10.20 C 19.39 -11.39 C 16.74 -8.75 C 17.96 -13.84 C 16.74 -11.68 C 15.48 -10.94 C 19.39 -9.03 C 18.00 -10.94 C 18.00 -9.47 16 1 -2 17 2 -2 3 12 2 4 12 1 14 5 -1 15 6 -1 7 12 1 7 13 2 8 11 1 8 14 1 9 10 1 9 15 1 10 16 1 11 17 1 13 14 1 13 16 1 15 17 1 16 17 1', '17 18 H 18.00 -11.99 H 18.00 -8.53 C:134 19.18 -13.14 C:25 17.96 -15.25 C:19 14.21 -11.68 C:20 19.84 -7.64 C:122 16.74 -13.14 C:38 15.48 -9.47 C:33 20.25 -10.20 C:30 19.39 -11.39 C:31 16.74 -8.75 C:144 17.96 -13.84 C:146 16.74 -11.68 C:40 15.48 -10.94 C:39 19.39 -9.03 C:53 18.00 -10.94 C:57 18.00 -9.47 16 1 -2 17 2 -2 3 12 2 4 12 1 14 5 -1 15 6 -1 7 12 1 7 13 2 8 11 1 8 14 1 9 10 1 9 15 1 10 16 1 11 17 1 13 14 1 13 16 1 15 17 1 16 17 1', 'C15H24', 204.176, 'B', 'ph57_307_6', 4262, '', '', '1', 1, NULL, NULL),
(17104, 'Valerena-4,7(11)-diene', '3,3a,4,5,6,7-Hexahydro-1,4-dimethyl-7-(2-methyl-1-propenyl)-2H-indene', 'Terpenoids', 'Sesquiterpenoids', 'Valeranes', '[H][C@:1]12[CH2:2][CH2:3][C:4]([CH3:14])=[C:5]1[C@H:6]([CH:7]=[C:11]([CH3:13])[CH3:12])[CH2:8][CH2:9][C@H:10]2[CH3:15]', '[H][C@]12CCC(C)=C1[C@H](C=C(C)C)CC[C@H]2C', '[H][C@:47]12[CH2:25][CH2:38][C:128]([CH3:12])=[C:136]1[C@H:34]([CH:126]=[C:130]([CH3:26])[CH3:18])[CH2:27][CH2:29][C@H:34]2[CH3:13]', '16 17 H 17.98 -8.67 C:13 15.51 -15.35 C:12 14.26 -13.19 C:14 19.78 -12.80 C:15 16.75 -7.49 C:7 16.75 -13.19 C:3 20.19 -10.30 C:9 15.51 -9.59 C:8 15.51 -11.04 C:2 19.35 -9.15 C:11 15.51 -13.92 C:4 19.35 -11.48 C:5 17.98 -11.04 C:10 16.75 -8.88 C:6 16.75 -11.76 C:1 17.98 -9.59 16 1 -2 2 11 1 3 11 1 4 12 1 14 5 -1 6 11 2 15 6 -2 7 10 1 7 12 1 8 9 1 8 14 1 9 15 1 10 16 1 12 13 2 13 15 1 13 16 1 14 16 1', '16 17 H 17.98 -8.67 C 15.51 -15.35 C 14.26 -13.19 C 19.78 -12.80 C 16.75 -7.49 C 16.75 -13.19 C 20.19 -10.30 C 15.51 -9.59 C 15.51 -11.04 C 19.35 -9.15 C 15.51 -13.92 C 19.35 -11.48 C 17.98 -11.04 C 16.75 -8.88 C 16.75 -11.76 C 17.98 -9.59 16 1 -2 2 11 1 3 11 1 4 12 1 14 5 -1 6 11 2 15 6 -2 7 10 1 7 12 1 8 9 1 8 14 1 9 15 1 10 16 1 12 13 2 13 15 1 13 16 1 14 16 1', '16 17 H 17.98 -8.67 C:26 15.51 -15.35 C:18 14.26 -13.19 C:12 19.78 -12.80 C:13 16.75 -7.49 C:126 16.75 -13.19 C:38 20.19 -10.30 C:29 15.51 -9.59 C:27 15.51 -11.04 C:25 19.35 -9.15 C:130 15.51 -13.92 C:128 19.35 -11.48 C:136 17.98 -11.04 C:34 16.75 -8.88 C:34 16.75 -11.76 C:47 17.98 -9.59 16 1 -2 2 11 1 3 11 1 4 12 1 14 5 -1 6 11 2 15 6 -2 7 10 1 7 12 1 8 9 1 8 14 1 9 15 1 10 16 1 12 13 2 13 15 1 13 16 1 14 16 1', 'C15H24', 204.168, 'C', 'ph57_307_7', 4262, '', '', '1', 1, NULL, NULL),
(17105, 'Pacifigorgia-6,10-diene', '(3aS*,4R*,5S*)-3,3a,4,5,6,7-Hexahydro-1,5-dimethyl-4-(2-methyl-1-propenyl)-2H-indene', 'Terpenoids', 'Sesquiterpenoids', 'Pacifigorgianes', '[H][C@@:1]12[CH2:9][CH2:8][C:7]([CH3:15])=[C:6]1[CH2:5][CH2:4][C@H:3]([CH3:14])[C@H:2]2[CH:10]=[C:11]([CH3:12])[CH3:13]', '[H][C@@]12CCC(C)=C1CC[C@H](C)[C@H]2C=C(C)C', '[H][C@@:53]12[CH2:28][CH2:37][C:136]([CH3:14])=[C:128]1[CH2:26][CH2:35][C@H:37]([CH3:20])[C@H:53]2[CH:129]=[C:131]([CH3:26])[CH3:19]', '16 17 H 17.98 -11.89 C:12 15.53 -15.15 C:13 14.28 -13.01 C:15 19.77 -7.66 C:14 14.28 -11.59 C:10 16.75 -13.01 C:5 16.75 -8.74 C:8 20.16 -10.15 C:4 15.53 -9.44 C:9 19.33 -11.32 C:11 15.53 -13.73 C:7 19.33 -9.01 C:6 17.98 -9.44 C:3 15.53 -10.87 C:2 16.75 -11.59 C:1 17.98 -10.87 16 1 -2 2 11 1 3 11 1 4 12 1 14 5 -1 6 11 2 15 6 -2 7 9 1 7 13 1 8 10 1 8 12 1 9 14 1 10 16 1 12 13 2 13 16 1 14 15 1 15 16 1', '16 17 H 17.98 -11.89 C 15.53 -15.15 C 14.28 -13.01 C 19.77 -7.66 C 14.28 -11.59 C 16.75 -13.01 C 16.75 -8.74 C 20.16 -10.15 C 15.53 -9.44 C 19.33 -11.32 C 15.53 -13.73 C 19.33 -9.01 C 17.98 -9.44 C 15.53 -10.87 C 16.75 -11.59 C 17.98 -10.87 16 1 -2 2 11 1 3 11 1 4 12 1 14 5 -1 6 11 2 15 6 -2 7 9 1 7 13 1 8 10 1 8 12 1 9 14 1 10 16 1 12 13 2 13 16 1 14 15 1 15 16 1', '16 17 H 17.98 -11.89 C:26 15.53 -15.15 C:19 14.28 -13.01 C:14 19.77 -7.66 C:20 14.28 -11.59 C:129 16.75 -13.01 C:26 16.75 -8.74 C:37 20.16 -10.15 C:35 15.53 -9.44 C:28 19.33 -11.32 C:131 15.53 -13.73 C:136 19.33 -9.01 C:128 17.98 -9.44 C:37 15.53 -10.87 C:53 16.75 -11.59 C:53 17.98 -10.87 16 1 -2 2 11 1 3 11 1 4 12 1 14 5 -1 6 11 2 15 6 -2 7 9 1 7 13 1 8 10 1 8 12 1 9 14 1 10 16 1 12 13 2 13 16 1 14 15 1 15 16 1', 'C15H24', 204.168, 'C', 'ph57_307_8', 4262, '', '', '1', 1, NULL, NULL),
(17106, 'Pacifigorgia-1(9),10-diene', '(-)-(1S,4R,5S,7aR)-2,4,5,6,7,7a-hexahydro-1,5-dimethyl-4-(2-methyl-1-propenyl)-1H-indene', 'Terpenoids', 'Sesquiterpenoids', 'Pacifigorgianes', '[H][C@@:6]12[CH2:5][CH2:4][C@@H:3]([CH3:14])[C@@H:2]([CH:10]=[C:11]([CH3:12])[CH3:13])[C:1]1=[CH:9][CH2:8][C@H:7]2[CH3:15]', '[H][C@@]12CC[C@@H](C)[C@@H](C=C(C)C)C1=CC[C@H]2C', '[H][C@@:49]12[CH2:35][CH2:30][C@@H:37]([CH3:19])[C@@H:43]([CH:122]=[C:131]([CH3:26])[CH3:18])[C:134]1=[CH:118][CH2:40][C@H:40]2[CH3:20]', '16 17 H 18.00 -8.56 C:12 15.52 -15.21 C:13 14.28 -13.06 C:14 14.28 -11.63 C:15 19.80 -7.68 C:9 19.36 -11.36 C:10 16.77 -13.06 C:8 20.19 -10.18 C:4 15.52 -9.47 C:5 16.77 -8.77 C:11 15.52 -13.78 C:1 18.00 -10.91 C:3 15.52 -10.91 C:7 19.36 -9.04 C:2 16.77 -11.63 C:6 18.00 -9.47 16 1 -2 2 11 1 3 11 1 13 4 -2 14 5 -2 6 8 1 6 12 2 7 11 2 15 7 -2 8 14 1 9 10 1 9 13 1 10 16 1 12 15 1 12 16 1 13 15 1 14 16 1', '16 17 H 18.00 -8.56 C 15.52 -15.21 C 14.28 -13.06 C 14.28 -11.63 C 19.80 -7.68 C 19.36 -11.36 C 16.77 -13.06 C 20.19 -10.18 C 15.52 -9.47 C 16.77 -8.77 C 15.52 -13.78 C 18.00 -10.91 C 15.52 -10.91 C 19.36 -9.04 C 16.77 -11.63 C 18.00 -9.47 16 1 -2 2 11 1 3 11 1 13 4 -2 14 5 -2 6 8 1 6 12 2 7 11 2 15 7 -2 8 14 1 9 10 1 9 13 1 10 16 1 12 15 1 12 16 1 13 15 1 14 16 1', '16 17 H 18.00 -8.56 C:26 15.52 -15.21 C:18 14.28 -13.06 C:19 14.28 -11.63 C:20 19.80 -7.68 C:118 19.36 -11.36 C:122 16.77 -13.06 C:40 20.19 -10.18 C:30 15.52 -9.47 C:35 16.77 -8.77 C:131 15.52 -13.78 C:134 18.00 -10.91 C:37 15.52 -10.91 C:40 19.36 -9.04 C:43 16.77 -11.63 C:49 18.00 -9.47 16 1 -2 2 11 1 3 11 1 13 4 -2 14 5 -2 6 8 1 6 12 2 7 11 2 15 7 -2 8 14 1 9 10 1 9 13 1 10 16 1 12 15 1 12 16 1 13 15 1 14 16 1', 'C15H24', 204.168, 'C', 'ph57_307_2', 4262, '', '', '1', 1, NULL, NULL),
(17107, 'Coriarin', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[CH2:9]=[C:8]([CH3:10])[C@@H:4]1[C@@H:3](O)[C@@H:2]4O[C:15](=O)[C@@H:5]1[C@:6]5(O)[C@H:11]2O[C@H:12]2[C@:13]3([CH2:14]O3)[C@:1]45[CH3:7]', 'C=C(C)[C@@H]1[C@@H](O)[C@@H]4OC(=O)[C@@H]1[C@]5(O)[C@H]2O[C@H]2[C@]3(CO3)[C@]45C', '[CH2:110]=[C:145]([CH3:22])[C@@H:50]1[C@@H:67](O)[C@@H:88]4O[C:174](=O)[C@@H:50]1[C@:79]5(O)[C@H:63]2O[C@H:61]2[C@:66]3([CH2:52]O3)[C@:47]45[CH3:16]', '21 25 C:9 13.50 -11.70 C:10 14.68 -13.69 C:7 18.46 -9.06 O 16.26 -14.21 O 15.03 -9.72 O 18.46 -13.03 C:14 20.71 -9.06 O 19.46 -8.67 O 15.33 -11.40 O 21.04 -12.25 C:8 14.68 -12.36 C:15 16.26 -12.88 C:3 16.19 -10.39 C:2 17.33 -9.72 C:11 19.73 -12.11 C:12 20.48 -11.05 C:4 16.19 -11.70 C:5 17.33 -12.36 C:1 18.46 -10.39 C:6 18.46 -11.70 C:13 19.73 -9.98 1 11 2 2 11 1 19 3 -2 4 12 2 13 5 -1 20 6 -2 7 8 1 21 7 -1 21 8 -2 9 12 1 14 9 -1 15 10 -2 16 10 -2 17 11 -2 18 12 -1 13 14 1 13 17 1 14 19 1 15 16 1 15 20 1 16 21 1 17 18 1 18 20 1 19 20 1 19 21 1', '21 25 C 13.50 -11.70 C 14.68 -13.69 C 18.46 -9.06 O 16.26 -14.21 O 15.03 -9.72 O 18.46 -13.03 C 20.71 -9.06 O 19.46 -8.67 O 15.33 -11.40 O 21.04 -12.25 C 14.68 -12.36 C 16.26 -12.88 C 16.19 -10.39 C 17.33 -9.72 C 19.73 -12.11 C 20.48 -11.05 C 16.19 -11.70 C 17.33 -12.36 C 18.46 -10.39 C 18.46 -11.70 C 19.73 -9.98 1 11 2 2 11 1 19 3 -2 4 12 2 13 5 -1 20 6 -2 7 8 1 21 7 -1 21 8 -2 9 12 1 14 9 -1 15 10 -2 16 10 -2 17 11 -2 18 12 -1 13 14 1 13 17 1 14 19 1 15 16 1 15 20 1 16 21 1 17 18 1 18 20 1 19 20 1 19 21 1', '21 25 C:110 13.50 -11.70 C:22 14.68 -13.69 C:16 18.46 -9.06 O 16.26 -14.21 O 15.03 -9.72 O 18.46 -13.03 C:52 20.71 -9.06 O 19.46 -8.67 O 15.33 -11.40 O 21.04 -12.25 C:145 14.68 -12.36 C:174 16.26 -12.88 C:67 16.19 -10.39 C:88 17.33 -9.72 C:63 19.73 -12.11 C:61 20.48 -11.05 C:50 16.19 -11.70 C:50 17.33 -12.36 C:47 18.46 -10.39 C:79 18.46 -11.70 C:66 19.73 -9.98 1 11 2 2 11 1 19 3 -2 4 12 2 13 5 -1 20 6 -2 7 8 1 21 7 -1 21 8 -2 9 12 1 14 9 -1 15 10 -2 16 10 -2 17 11 -2 18 12 -1 13 14 1 13 17 1 14 19 1 15 16 1 15 20 1 16 21 1 17 18 1 18 20 1 19 20 1 19 21 1', 'C15H18O6', 294.157, 'P', 'cpb05_1040_1', 4263, '', '', '1', 1, NULL, NULL),
(17108, 'Suberosenol A', '', 'Terpenoids', 'Sesquiterpenoids', 'Suberosanes', '[H][C@@:11]12[CH2:10][CH2:9][C@H:8]([CH3:7])[C@:1]3([CH2:12][C@@:13]1([CH3:15])[CH3:14])[C:5](=[CH2:6])[C@@H:4](O)[CH2:3][C@@:2]23[H]', '[H][C@@]12CC[C@H](C)[C@]3(C[C@@]1(C)C)C(=C)[C@@H](O)C[C@@]23[H]', '[H][C@@:49]12[CH2:28][CH2:26][C@H:38]([CH3:18])[C@:58]3([CH2:56][C@@:39]1([CH3:35])[CH3:27])[C:163](=[CH2:104])[C@@H:78](O)[CH2:39][C@@:46]23[H]', '18 20 H 16.17 -13.32 H 17.38 -12.63 C:6 19.10 -8.60 C:7 16.13 -8.26 C:15 14.62 -14.54 C:14 13.57 -13.55 O 20.90 -11.08 C:9 14.91 -10.36 C:10 14.91 -11.76 C:3 18.68 -12.20 C:12 16.13 -11.06 C:5 18.68 -9.94 C:4 19.50 -11.08 C:8 16.13 -9.65 C:13 14.91 -13.17 C:11 16.13 -12.47 C:2 17.35 -11.76 C:1 17.35 -10.36 16 1 -2 17 2 -2 3 12 2 14 4 -2 15 5 -1 15 6 -2 13 7 -1 8 9 1 8 14 1 9 16 1 10 13 1 10 17 1 11 15 1 18 11 -1 12 13 1 12 18 1 14 18 1 15 16 1 16 17 1 17 18 1', '18 20 H 16.17 -13.32 H 17.38 -12.63 C 19.10 -8.60 C 16.13 -8.26 C 14.62 -14.54 C 13.57 -13.55 O 20.90 -11.08 C 14.91 -10.36 C 14.91 -11.76 C 18.68 -12.20 C 16.13 -11.06 C 18.68 -9.94 C 19.50 -11.08 C 16.13 -9.65 C 14.91 -13.17 C 16.13 -12.47 C 17.35 -11.76 C 17.35 -10.36 16 1 -2 17 2 -2 3 12 2 14 4 -2 15 5 -1 15 6 -2 13 7 -1 8 9 1 8 14 1 9 16 1 10 13 1 10 17 1 11 15 1 18 11 -1 12 13 1 12 18 1 14 18 1 15 16 1 16 17 1 17 18 1', '18 20 H 16.17 -13.32 H 17.38 -12.63 C:104 19.10 -8.60 C:18 16.13 -8.26 C:35 14.62 -14.54 C:27 13.57 -13.55 O 20.90 -11.08 C:26 14.91 -10.36 C:28 14.91 -11.76 C:39 18.68 -12.20 C:56 16.13 -11.06 C:163 18.68 -9.94 C:78 19.50 -11.08 C:38 16.13 -9.65 C:39 14.91 -13.17 C:49 16.13 -12.47 C:46 17.35 -11.76 C:58 17.35 -10.36 16 1 -2 17 2 -2 3 12 2 14 4 -2 15 5 -1 15 6 -2 13 7 -1 8 9 1 8 14 1 9 16 1 10 13 1 10 17 1 11 15 1 18 11 -1 12 13 1 12 18 1 14 18 1 15 16 1 16 17 1 17 18 1', 'C15H24O', 220.176, 'C', 'np00_1603_1', 4264, '', '', '1', 1, NULL, NULL),
(17109, 'Suberosenol B', '', 'Terpenoids', 'Sesquiterpenoids', 'Suberosanes', '[H][C@@:11]12[CH2:10][CH2:9][C@H:8]([CH3:7])[C@:1]3([CH2:12][C@:13]1([CH3:14])[CH3:15])[C:5](=[CH2:6])[C@H:4](O)[CH2:3][C@@:2]23[H]', '[H][C@@]12CC[C@H](C)[C@]3(C[C@]1(C)C)C(=C)[C@H](O)C[C@@]23[H]', '[H][C@@:50]12[CH2:28][CH2:27][C@H:37]([CH3:18])[C@:59]3([CH2:55][C@:40]1([CH3:27])[CH3:35])[C:162](=[CH2:108])[C@H:76](O)[CH2:38][C@@:49]23[H]', '18 20 H 16.17 -13.32 H 17.38 -12.63 C:6 19.10 -8.60 C:7 16.13 -8.26 C:14 13.57 -13.55 C:15 14.62 -14.54 O 20.90 -11.06 C:9 14.91 -10.36 C:10 14.91 -11.76 C:3 18.68 -12.20 C:12 16.13 -11.06 C:5 18.68 -9.94 C:4 19.50 -11.06 C:8 16.13 -9.65 C:13 14.91 -13.17 C:11 16.13 -12.47 C:2 17.35 -11.76 C:1 17.35 -10.36 16 1 -2 17 2 -2 3 12 2 14 4 -2 15 5 -2 15 6 -1 13 7 -2 8 9 1 8 14 1 9 16 1 10 13 1 10 17 1 11 15 1 18 11 -1 12 13 1 12 18 1 14 18 1 15 16 1 16 17 1 17 18 1', '18 20 H 16.17 -13.32 H 17.38 -12.63 C 19.10 -8.60 C 16.13 -8.26 C 13.57 -13.55 C 14.62 -14.54 O 20.90 -11.06 C 14.91 -10.36 C 14.91 -11.76 C 18.68 -12.20 C 16.13 -11.06 C 18.68 -9.94 C 19.50 -11.06 C 16.13 -9.65 C 14.91 -13.17 C 16.13 -12.47 C 17.35 -11.76 C 17.35 -10.36 16 1 -2 17 2 -2 3 12 2 14 4 -2 15 5 -2 15 6 -1 13 7 -2 8 9 1 8 14 1 9 16 1 10 13 1 10 17 1 11 15 1 18 11 -1 12 13 1 12 18 1 14 18 1 15 16 1 16 17 1 17 18 1', '18 20 H 16.17 -13.32 H 17.38 -12.63 C:108 19.10 -8.60 C:18 16.13 -8.26 C:27 13.57 -13.55 C:35 14.62 -14.54 O 20.90 -11.06 C:27 14.91 -10.36 C:28 14.91 -11.76 C:38 18.68 -12.20 C:55 16.13 -11.06 C:162 18.68 -9.94 C:76 19.50 -11.06 C:37 16.13 -9.65 C:40 14.91 -13.17 C:50 16.13 -12.47 C:49 17.35 -11.76 C:59 17.35 -10.36 16 1 -2 17 2 -2 3 12 2 14 4 -2 15 5 -2 15 6 -1 13 7 -2 8 9 1 8 14 1 9 16 1 10 13 1 10 17 1 11 15 1 18 11 -1 12 13 1 12 18 1 14 18 1 15 16 1 16 17 1 17 18 1', 'C15H24O', 220.176, 'C', 'np00_1603_2', 4264, '', '', '1', 1, NULL, NULL),
(17110, 'Suberosanone', '', 'Terpenoids', 'Sesquiterpenoids', 'Suberosanes', '[H][C@@:11]12[CH2:10][CH2:9][C@H:8]([CH3:7])[C@:1]3([CH2:12][C@:13]1([CH3:14])[CH3:15])[C@@H:5]([CH3:6])[C:4](=O)[CH2:3][C@@:2]23[H]', '[H][C@@]12CC[C@H](C)[C@]3(C[C@]1(C)C)[C@@H](C)C(=O)C[C@@]23[H]', '[H][C@@:50]12[CH2:28][CH2:27][C@H:36]([CH3:17])[C@:57]3([CH2:48][C@:39]1([CH3:27])[CH3:34])[C@@H:50]([CH3:8])[C:221](=O)[CH2:41][C@@:44]23[H]', '18 20 H 16.19 -13.35 H 17.41 -12.68 C:7 16.19 -8.28 C:6 19.21 -8.66 C:14 13.58 -13.52 C:15 14.62 -14.52 O 20.94 -11.23 C:9 14.97 -10.35 C:10 14.97 -11.76 C:3 18.71 -12.27 C:12 16.19 -11.09 C:4 19.52 -11.18 C:8 16.19 -9.67 C:5 18.75 -10.00 C:13 14.93 -13.18 C:11 16.19 -12.49 C:2 17.41 -11.81 C:1 17.41 -10.41 16 1 -2 17 2 -2 13 3 -2 14 4 -1 15 5 -2 15 6 -1 7 12 2 8 9 1 8 13 1 9 16 1 10 12 1 10 17 1 11 15 1 18 11 -1 12 14 1 13 18 1 14 18 1 15 16 1 16 17 1 17 18 1', '18 20 H 16.19 -13.35 H 17.41 -12.68 C 16.19 -8.28 C 19.21 -8.66 C 13.58 -13.52 C 14.62 -14.52 O 20.94 -11.23 C 14.97 -10.35 C 14.97 -11.76 C 18.71 -12.27 C 16.19 -11.09 C 19.52 -11.18 C 16.19 -9.67 C 18.75 -10.00 C 14.93 -13.18 C 16.19 -12.49 C 17.41 -11.81 C 17.41 -10.41 16 1 -2 17 2 -2 13 3 -2 14 4 -1 15 5 -2 15 6 -1 7 12 2 8 9 1 8 13 1 9 16 1 10 12 1 10 17 1 11 15 1 18 11 -1 12 14 1 13 18 1 14 18 1 15 16 1 16 17 1 17 18 1', '18 20 H 16.19 -13.35 H 17.41 -12.68 C:17 16.19 -8.28 C:8 19.21 -8.66 C:27 13.58 -13.52 C:34 14.62 -14.52 O 20.94 -11.23 C:27 14.97 -10.35 C:28 14.97 -11.76 C:41 18.71 -12.27 C:48 16.19 -11.09 C:221 19.52 -11.18 C:36 16.19 -9.67 C:50 18.75 -10.00 C:39 14.93 -13.18 C:50 16.19 -12.49 C:44 17.41 -11.81 C:57 17.41 -10.41 16 1 -2 17 2 -2 13 3 -2 14 4 -1 15 5 -2 15 6 -1 7 12 2 8 9 1 8 13 1 9 16 1 10 12 1 10 17 1 11 15 1 18 11 -1 12 14 1 13 18 1 14 18 1 15 16 1 16 17 1 17 18 1', 'C15H24O', 220.176, 'C', 'np00_1603_3', 4264, '', '', '1', 1, NULL, NULL),
(17111, 'Suberosenol A acetate', '', 'Terpenoids', 'Sesquiterpenoids', 'Suberosanes', '[H][C@@:11]12[CH2:10][CH2:9][C@H:8]([CH3:7])[C@:1]3([CH2:12][C@:13]1([CH3:14])[CH3:15])[C:5](=[CH2:6])[C@@H:4](O[C:4001]([CH3:4002])=O)[CH2:3][C@@:2]23[H]', '[H][C@@]12CC[C@H](C)[C@]3(C[C@]1(C)C)C(=C)[C@@H](OC(C)=O)C[C@@]23[H]', '[H][C@@:49]12[CH2:28][CH2:26][C@H:38]([CH3:17])[C@:58]3([CH2:55][C@:39]1([CH3:27])[CH3:35])[C:157](=[CH2:106])[C@@H:78](O[C:171]([CH3:21])=O)[CH2:35][C@@:46]23[H]', '21 23 H 15.15 -13.39 H 16.36 -12.72 C:6 18.15 -8.70 C:4002 21.98 -12.53 C:7 15.15 -8.32 C:14 12.54 -13.56 C:15 13.58 -14.58 O 19.85 -13.72 C:9 13.93 -10.39 C:10 13.93 -11.80 C:3 17.66 -12.31 C:12 15.15 -11.13 O 19.89 -11.26 C:4001 20.58 -12.49 C:5 17.70 -10.04 C:8 15.15 -9.71 C:4 18.47 -11.23 C:13 13.89 -13.22 C:11 15.12 -12.53 C:2 16.36 -11.85 C:1 16.36 -10.45 19 1 -2 20 2 -2 3 15 2 4 14 1 16 5 -2 18 6 -2 18 7 -1 8 14 2 9 10 1 9 16 1 10 19 1 11 17 1 11 20 1 12 18 1 21 12 -1 13 14 1 17 13 -1 15 17 1 15 21 1 16 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 15.15 -13.39 H 16.36 -12.72 C 18.15 -8.70 C 21.98 -12.53 C 15.15 -8.32 C 12.54 -13.56 C 13.58 -14.58 O 19.85 -13.72 C 13.93 -10.39 C 13.93 -11.80 C 17.66 -12.31 C 15.15 -11.13 O 19.89 -11.26 C 20.58 -12.49 C 17.70 -10.04 C 15.15 -9.71 C 18.47 -11.23 C 13.89 -13.22 C 15.12 -12.53 C 16.36 -11.85 C 16.36 -10.45 19 1 -2 20 2 -2 3 15 2 4 14 1 16 5 -2 18 6 -2 18 7 -1 8 14 2 9 10 1 9 16 1 10 19 1 11 17 1 11 20 1 12 18 1 21 12 -1 13 14 1 17 13 -1 15 17 1 15 21 1 16 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 15.15 -13.39 H 16.36 -12.72 C:106 18.15 -8.70 C:21 21.98 -12.53 C:17 15.15 -8.32 C:27 12.54 -13.56 C:35 13.58 -14.58 O 19.85 -13.72 C:26 13.93 -10.39 C:28 13.93 -11.80 C:35 17.66 -12.31 C:55 15.15 -11.13 O 19.89 -11.26 C:171 20.58 -12.49 C:157 17.70 -10.04 C:38 15.15 -9.71 C:78 18.47 -11.23 C:39 13.89 -13.22 C:49 15.12 -12.53 C:46 16.36 -11.85 C:58 16.36 -10.45 19 1 -2 20 2 -2 3 15 2 4 14 1 16 5 -2 18 6 -2 18 7 -1 8 14 2 9 10 1 9 16 1 10 19 1 11 17 1 11 20 1 12 18 1 21 12 -1 13 14 1 17 13 -1 15 17 1 15 21 1 16 21 1 18 19 1 19 20 1 20 21 1', 'C17H26O2', 262.197, 'C', 'np00_1603_4', 4264, '', '', '1', 1, NULL, NULL),
(17112, 'Suberosenol B acetate', '', 'Terpenoids', 'Sesquiterpenoids', 'Suberosanes', '[H][C@@:11]12[CH2:10][CH2:9][C@H:8]([CH3:7])[C@:1]3([CH2:12][C@:13]1([CH3:14])[CH3:15])[C:5](=[CH2:6])[C@H:4](O[C:4001]([CH3:4002])=O)[CH2:3][C@@:2]23[H]', '[H][C@@]12CC[C@H](C)[C@]3(C[C@]1(C)C)C(=C)[C@H](OC(C)=O)C[C@@]23[H]', '[H][C@@:50]12[CH2:28][CH2:27][C@H:37]([CH3:18])[C@:59]3([CH2:55][C@:40]1([CH3:27])[CH3:35])[C:158](=[CH2:111])[C@H:79](O[C:171]([CH3:22])=O)[CH2:36][C@@:49]23[H]', '21 23 H 15.11 -13.34 H 16.32 -12.68 C:6 18.11 -8.65 C:4002 21.95 -12.49 C:7 15.11 -8.28 C:14 12.50 -13.52 C:15 13.54 -14.54 O 19.81 -13.68 C:9 13.89 -10.35 C:10 13.89 -11.76 C:3 17.62 -12.27 C:12 15.11 -11.09 O 19.85 -11.22 C:4001 20.54 -12.45 C:5 17.66 -10.00 C:8 15.11 -9.67 C:4 18.43 -11.18 C:13 13.85 -13.17 C:11 15.08 -12.49 C:2 16.32 -11.81 C:1 16.32 -10.41 19 1 -2 20 2 -2 3 15 2 4 14 1 16 5 -2 18 6 -2 18 7 -1 8 14 2 9 10 1 9 16 1 10 19 1 11 17 1 11 20 1 12 18 1 21 12 -1 13 14 1 17 13 -2 15 17 1 15 21 1 16 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 15.11 -13.34 H 16.32 -12.68 C 18.11 -8.65 C 21.95 -12.49 C 15.11 -8.28 C 12.50 -13.52 C 13.54 -14.54 O 19.81 -13.68 C 13.89 -10.35 C 13.89 -11.76 C 17.62 -12.27 C 15.11 -11.09 O 19.85 -11.22 C 20.54 -12.45 C 17.66 -10.00 C 15.11 -9.67 C 18.43 -11.18 C 13.85 -13.17 C 15.08 -12.49 C 16.32 -11.81 C 16.32 -10.41 19 1 -2 20 2 -2 3 15 2 4 14 1 16 5 -2 18 6 -2 18 7 -1 8 14 2 9 10 1 9 16 1 10 19 1 11 17 1 11 20 1 12 18 1 21 12 -1 13 14 1 17 13 -2 15 17 1 15 21 1 16 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 15.11 -13.34 H 16.32 -12.68 C:111 18.11 -8.65 C:22 21.95 -12.49 C:18 15.11 -8.28 C:27 12.50 -13.52 C:35 13.54 -14.54 O 19.81 -13.68 C:27 13.89 -10.35 C:28 13.89 -11.76 C:36 17.62 -12.27 C:55 15.11 -11.09 O 19.85 -11.22 C:171 20.54 -12.45 C:158 17.66 -10.00 C:37 15.11 -9.67 C:79 18.43 -11.18 C:40 13.85 -13.17 C:50 15.08 -12.49 C:49 16.32 -11.81 C:59 16.32 -10.41 19 1 -2 20 2 -2 3 15 2 4 14 1 16 5 -2 18 6 -2 18 7 -1 8 14 2 9 10 1 9 16 1 10 19 1 11 17 1 11 20 1 12 18 1 21 12 -1 13 14 1 17 13 -2 15 17 1 15 21 1 16 21 1 18 19 1 19 20 1 20 21 1', 'C17H26O2', 262.197, 'C', 'np00_1603_5', 4264, '', '', '1', 1, NULL, NULL),
(17113, 'Mayurone', '', 'Terpenoids', 'Sesquiterpenoids', 'Thujopsanes', '[H][C@@:2]13[CH2:1][C@@:6]12[C@:11]([CH3:12])([CH3:13])[CH2:10][CH2:9][CH2:8][C@@:7]2([CH3:14])[CH:5]=[CH:4][C:3]3=O', '[H][C@@]13C[C@@]12[C@](C)(C)CCC[C@@]2(C)C=CC3=O', '[H][C@@:9999]13[CH2:9999][C@@:9999]12[C@:9999]([CH3:29])([CH3:27])[CH2:9999][CH2:9999][CH2:9999][C@@:9999]2([CH3:26])[CH:159]=[CH:122][C:199]3=O', '16 18 H 18.43 -13.26 C:12 14.17 -13.20 C:13 15.40 -13.90 C:14 16.63 -8.92 O 20.33 -12.49 C:4 19.11 -10.33 C:5 17.87 -9.62 C:9 14.17 -10.33 C:10 14.17 -11.78 C:8 15.40 -9.62 C:1 16.63 -13.20 C:3 19.11 -11.78 C:11 15.40 -12.49 C:7 16.63 -10.33 C:2 17.87 -12.49 C:6 16.63 -11.78 15 1 -1 13 2 -1 13 3 -2 14 4 -2 5 12 2 6 7 2 6 12 1 7 14 1 8 9 1 8 10 1 9 13 1 10 14 1 11 15 1 16 11 -2 12 15 1 13 16 1 14 16 1 15 16 1', '16 18 H 18.43 -13.26 C 14.17 -13.20 C 15.40 -13.90 C 16.63 -8.92 O 20.33 -12.49 C 19.11 -10.33 C 17.87 -9.62 C 14.17 -10.33 C 14.17 -11.78 C 15.40 -9.62 C 16.63 -13.20 C 19.11 -11.78 C 15.40 -12.49 C 16.63 -10.33 C 17.87 -12.49 C 16.63 -11.78 15 1 -1 13 2 -1 13 3 -2 14 4 -2 5 12 2 6 7 2 6 12 1 7 14 1 8 9 1 8 10 1 9 13 1 10 14 1 11 15 1 16 11 -2 12 15 1 13 16 1 14 16 1 15 16 1', '16 18 H 18.43 -13.26 C:29 14.17 -13.20 C:27 15.40 -13.90 C:26 16.63 -8.92 O 20.33 -12.49 C:122 19.11 -10.33 C:159 17.87 -9.62 C 14.17 -10.33 C 14.17 -11.78 C 15.40 -9.62 C 16.63 -13.20 C:199 19.11 -11.78 C 15.40 -12.49 C 16.63 -10.33 C 17.87 -12.49 C 16.63 -11.78 15 1 -1 13 2 -1 13 3 -2 14 4 -2 5 12 2 6 7 2 6 12 1 7 14 1 8 9 1 8 10 1 9 13 1 10 14 1 11 15 1 16 11 -2 12 15 1 13 16 1 14 16 1 15 16 1', 'C14H20O', 204.157, 'C', 'np01_630_2', 4265, '3', '', '1', 1, NULL, NULL),
(17114, '', '3β-Epoxythujopsa-5β-ol', 'Terpenoids', 'Sesquiterpenoids', 'Thujopsanes', '[H][C@@:2]14[CH2:1][C@@:6]12[C@:11]([CH3:12])([CH3:13])[CH2:10][CH2:9][CH2:8][C@@:7]2([CH3:14])[C@@H:5](O)[C@H:4]3O[C@:3]34[CH3:15]', '[H][C@@]14C[C@@]12[C@](C)(C)CCC[C@@]2(C)[C@@H](O)[C@H]3O[C@]34C', '[H][C@@:30]14[CH2:9][C@@:35]12[C@:34]([CH3:28])([CH3:28])[CH2:40][CH2:18][CH2:37][C@@:32]2([CH3:25])[C@@H:68](O)[C@H:61]3O[C@:68]34[CH3:27]', '18 21 H 18.41 -13.64 C:12 14.15 -13.58 C:13 15.38 -14.27 C:14 16.61 -9.30 C:15 20.30 -12.87 O 17.85 -8.60 C:9 14.15 -10.71 C:10 14.15 -12.16 C:8 15.38 -10.00 C:1 16.61 -13.58 O 20.30 -11.44 C:5 17.85 -10.00 C:4 19.09 -10.71 C:11 15.38 -12.87 C:2 17.85 -12.87 C:7 16.61 -10.71 C:3 19.09 -12.16 C:6 16.61 -12.16 15 1 -1 14 2 -1 14 3 -2 16 4 -2 17 5 -2 12 6 -1 7 8 1 7 9 1 8 14 1 9 16 1 10 15 1 18 10 -2 13 11 -1 11 17 1 12 13 1 12 16 1 13 17 1 14 18 1 15 17 1 15 18 1 16 18 1', '18 21 H 18.41 -13.64 C 14.15 -13.58 C 15.38 -14.27 C 16.61 -9.30 C 20.30 -12.87 O 17.85 -8.60 C 14.15 -10.71 C 14.15 -12.16 C 15.38 -10.00 C 16.61 -13.58 O 20.30 -11.44 C 17.85 -10.00 C 19.09 -10.71 C 15.38 -12.87 C 17.85 -12.87 C 16.61 -10.71 C 19.09 -12.16 C 16.61 -12.16 15 1 -1 14 2 -1 14 3 -2 16 4 -2 17 5 -2 12 6 -1 7 8 1 7 9 1 8 14 1 9 16 1 10 15 1 18 10 -2 13 11 -1 11 17 1 12 13 1 12 16 1 13 17 1 14 18 1 15 17 1 15 18 1 16 18 1', '18 21 H 18.41 -13.64 C:28 14.15 -13.58 C:28 15.38 -14.27 C:25 16.61 -9.30 C:27 20.30 -12.87 O 17.85 -8.60 C:18 14.15 -10.71 C:40 14.15 -12.16 C:37 15.38 -10.00 C:9 16.61 -13.58 O 20.30 -11.44 C:68 17.85 -10.00 C:61 19.09 -10.71 C:34 15.38 -12.87 C:30 17.85 -12.87 C:32 16.61 -10.71 C:68 19.09 -12.16 C:35 16.61 -12.16 15 1 -1 14 2 -1 14 3 -2 16 4 -2 17 5 -2 12 6 -1 7 8 1 7 9 1 8 14 1 9 16 1 10 15 1 18 10 -2 13 11 -1 11 17 1 12 13 1 12 16 1 13 17 1 14 18 1 15 17 1 15 18 1 16 18 1', 'C15H24O2', 236.167, 'C', 'np01_630_3', 4265, '', '', '1', 1, NULL, NULL),
(17115, '', '3β-Hydroxy-4-thujopsene', 'Terpenoids', 'Sesquiterpenoids', 'Thujopsanes', '[H][C@@:2]13[CH2:1][C@@:6]12[C@@:11]([CH3:13])([CH3:12])[CH2:10][CH2:9][CH2:8][C@@:7]2([CH3:14])[CH:5]=[CH:4][C@@:3]3([CH3:15])O', '[H][C@@]13C[C@@]12[C@@](C)(C)CCC[C@@]2(C)C=C[C@@]3(C)O', '[H][C@@:26]13[CH2:99][C@@:31]12[C@@:33]([CH3:27])([CH3:29])[CH2:40][CH2:19][CH2:39][C@@:37]2([CH3:27])[CH:146]=[CH:121][C@@:81]3([CH3:24])O', '17 19 H 18.32 -13.26 C:13 15.28 -13.89 C:12 14.05 -13.20 C:15 20.40 -11.78 C:14 16.51 -8.92 O 19.68 -13.00 C:4 19.00 -10.33 C:5 17.76 -9.62 C:9 14.05 -10.33 C:10 14.05 -11.78 C:8 15.28 -9.62 C:1 16.51 -13.20 C:11 15.28 -12.49 C:3 19.00 -11.78 C:7 16.51 -10.33 C:2 17.76 -12.49 C:6 16.51 -11.78 16 1 -1 13 2 -2 13 3 -1 14 4 -2 15 5 -2 14 6 -1 7 8 2 7 14 1 8 15 1 9 10 1 9 11 1 10 13 1 11 15 1 12 16 1 17 12 -2 13 17 1 14 16 1 15 17 1 16 17 1', '17 19 H 18.32 -13.26 C 15.28 -13.89 C 14.05 -13.20 C 20.40 -11.78 C 16.51 -8.92 O 19.68 -13.00 C 19.00 -10.33 C 17.76 -9.62 C 14.05 -10.33 C 14.05 -11.78 C 15.28 -9.62 C 16.51 -13.20 C 15.28 -12.49 C 19.00 -11.78 C 16.51 -10.33 C 17.76 -12.49 C 16.51 -11.78 16 1 -1 13 2 -2 13 3 -1 14 4 -2 15 5 -2 14 6 -1 7 8 2 7 14 1 8 15 1 9 10 1 9 11 1 10 13 1 11 15 1 12 16 1 17 12 -2 13 17 1 14 16 1 15 17 1 16 17 1', '17 19 H 18.32 -13.26 C:27 15.28 -13.89 C:29 14.05 -13.20 C:24 20.40 -11.78 C:27 16.51 -8.92 O 19.68 -13.00 C:121 19.00 -10.33 C:146 17.76 -9.62 C:19 14.05 -10.33 C:40 14.05 -11.78 C:39 15.28 -9.62 C:9 16.51 -13.20 C:33 15.28 -12.49 C:81 19.00 -11.78 C:37 16.51 -10.33 C:26 17.76 -12.49 C:31 16.51 -11.78 16 1 -1 13 2 -2 13 3 -1 14 4 -2 15 5 -2 14 6 -1 7 8 2 7 14 1 8 15 1 9 10 1 9 11 1 10 13 1 11 15 1 12 16 1 17 12 -2 13 17 1 14 16 1 15 17 1 16 17 1', 'C15H24O', 220.168, 'C', 'np01_630_4', 4265, '', '', '1', 1, NULL, NULL),
(17116, 'Enokipodin C', '', 'Terpenoids', 'Sesquiterpenoids', 'Cuparanes', '[CH3:15][c:3]2[cH:2][c:1]1O[C@@:10]3(O)[CH2:9][C@@H:8](O)[C@@:7]([CH3:14])([c:6]1[cH:5][c:4]2O)[C:11]3([CH3:12])[CH3:13]', 'Cc2cc1O[C@@]3(O)C[C@@H](O)[C@@](C)(c1cc2O)C3(C)C', '[CH3:16][c:123]2[cH:117][c:146]1O[C@@:109]3(O)[CH2:47][C@@H:77](O)[C@@:52]([CH3:11])([c:129]1[cH:111][c:148]2O)[C:43]3([CH3:20])[CH3:17]', '19 21 C:15 13.79 -13.17 C:12 19.89 -11.41 C:13 17.68 -11.86 C:14 18.24 -8.82 O 13.79 -10.34 O 20.75 -9.36 O 20.75 -14.05 C:2 16.25 -13.17 C:5 16.25 -10.28 C:9 20.49 -11.71 O 18.55 -13.30 C:3 15.01 -12.44 C:4 15.01 -11.01 C:1 17.46 -12.44 C:6 17.46 -11.01 C:8 19.89 -10.47 C:11 18.81 -11.86 C:10 19.89 -12.98 C:7 18.55 -10.17 1 12 1 2 17 1 3 17 1 19 4 -1 5 13 1 16 6 -2 18 7 -1 8 12 1 8 14 2 9 13 1 9 15 2 10 16 1 10 18 1 11 14 1 11 18 1 12 13 2 14 15 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 C 13.79 -13.17 C 19.89 -11.41 C 17.68 -11.86 C 18.24 -8.82 O 13.79 -10.34 O 20.75 -9.36 O 20.75 -14.05 C 16.25 -13.17 C 16.25 -10.28 C 20.49 -11.71 O 18.55 -13.30 C 15.01 -12.44 C 15.01 -11.01 C 17.46 -12.44 C 17.46 -11.01 C 19.89 -10.47 C 18.81 -11.86 C 19.89 -12.98 C 18.55 -10.17 1 12 1 2 17 1 3 17 1 19 4 -1 5 13 1 16 6 -2 18 7 -1 8 12 1 8 14 2 9 13 1 9 15 2 10 16 1 10 18 1 11 14 1 11 18 1 12 13 2 14 15 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 C:16 13.79 -13.17 C:20 19.89 -11.41 C:17 17.68 -11.86 C:11 18.24 -8.82 O 13.79 -10.34 O 20.75 -9.36 O 20.75 -14.05 C:117 16.25 -13.17 C:111 16.25 -10.28 C:47 20.49 -11.71 O 18.55 -13.30 C:123 15.01 -12.44 C:148 15.01 -11.01 C:146 17.46 -12.44 C:129 17.46 -11.01 C:77 19.89 -10.47 C:43 18.81 -11.86 C:109 19.89 -12.98 C:52 18.55 -10.17 1 12 1 2 17 1 3 17 1 19 4 -1 5 13 1 16 6 -2 18 7 -1 8 12 1 8 14 2 9 13 1 9 15 2 10 16 1 10 18 1 11 14 1 11 18 1 12 13 2 14 15 1 15 19 1 16 19 1 17 18 1 17 19 1', 'C15H20O4', 264.158, 'C', 'np01_932_1', 4266, '', '', '1', 1, NULL, NULL),
(17117, 'Enokipodin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:15][c:3]2[cH:2][c:1](=O)[c:6]([C@@:7]1([CH3:14])[C@H:8](O)[CH2:9][C:10](=O)[C@@:11]1([CH3:12])[CH3:13])[cH:5][c:4]2=O', 'Cc2cc(=O)c([C@@]1(C)[C@H](O)CC(=O)[C@@]1(C)C)cc2=O', '[CH3:15][c:145]2[cH:135][c:189](=O)[c:151]([C@@:53]1([CH3:17])[C@H:69](O)[CH2:42][C:216](=O)[C@@:55]1([CH3:20])[CH3:23])[cH:136][c:188]2=O', '19 20 C:15 13.70 -13.61 C:12 18.26 -8.07 C:13 17.34 -9.11 C:14 18.54 -12.20 O 20.62 -7.83 O 16.12 -15.01 O 16.12 -9.40 O 20.12 -12.74 C:2 14.91 -11.50 C:5 17.34 -12.91 C:9 20.75 -10.33 C:10 20.06 -9.11 C:3 14.91 -12.91 C:6 17.34 -11.50 C:4 16.12 -13.61 C:1 16.12 -10.80 C:8 19.83 -11.37 C:11 18.70 -9.40 C:7 18.54 -10.80 1 13 1 18 2 -1 18 3 -2 19 4 -1 5 12 2 6 15 2 7 16 2 17 8 -1 9 13 2 9 16 1 10 14 2 10 15 1 11 12 1 11 17 1 12 18 1 13 15 1 14 16 1 14 19 1 17 19 1 18 19 1', '19 20 C 13.70 -13.61 C 18.26 -8.07 C 17.34 -9.11 C 18.54 -12.20 O 20.62 -7.83 O 16.12 -15.01 O 16.12 -9.40 O 20.12 -12.74 C 14.91 -11.50 C 17.34 -12.91 C 20.75 -10.33 C 20.06 -9.11 C 14.91 -12.91 C 17.34 -11.50 C 16.12 -13.61 C 16.12 -10.80 C 19.83 -11.37 C 18.70 -9.40 C 18.54 -10.80 1 13 1 18 2 -1 18 3 -2 19 4 -1 5 12 2 6 15 2 7 16 2 17 8 -1 9 13 2 9 16 1 10 14 2 10 15 1 11 12 1 11 17 1 12 18 1 13 15 1 14 16 1 14 19 1 17 19 1 18 19 1', '19 20 C:15 13.70 -13.61 C:20 18.26 -8.07 C:23 17.34 -9.11 C:17 18.54 -12.20 O 20.62 -7.83 O 16.12 -15.01 O 16.12 -9.40 O 20.12 -12.74 C:135 14.91 -11.50 C:136 17.34 -12.91 C:42 20.75 -10.33 C:216 20.06 -9.11 C:145 14.91 -12.91 C:151 17.34 -11.50 C:188 16.12 -13.61 C:189 16.12 -10.80 C:69 19.83 -11.37 C:55 18.70 -9.40 C:53 18.54 -10.80 1 13 1 18 2 -1 18 3 -2 19 4 -1 5 12 2 6 15 2 7 16 2 17 8 -1 9 13 2 9 16 1 10 14 2 10 15 1 11 12 1 11 17 1 12 18 1 13 15 1 14 16 1 14 19 1 17 19 1 18 19 1', 'C15H18O4', 262.158, 'C', 'np01_932_2', 4266, '', '', '1', 1, NULL, NULL),
(17118, 'Dendromoniliside A', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]13[CH2:11][CH2:12][C@:13]4([CH3:14])[C:15](=O)[C@:5]1([H])[C@@H:4]([C:8]([CH3:9])([CH3:10])O)[CH2:3][C@H:2](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@@:1]34[CH3:7]', '[H][C@]13CC[C@]4(C)C(=O)[C@]1([H])[C@@H](C(C)(C)O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]34C', '[H][C@:44]13[CH2:26][CH2:33][C@:58]4([CH3:12])[C:223](=O)[C@:55]1([H])[C@@H:46]([C:72]([CH3:29])([CH3:30])O)[CH2:28][C@H:81](O[C@@H:103]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]2O)[C@@:53]34[CH3:16]', '31 34 H 19.23 -14.53 H 18.09 -15.36 C:9 14.73 -13.70 C:10 15.88 -15.63 C:14 20.86 -10.78 C:7 19.23 -11.11 O 19.88 -16.74 O 13.26 -11.74 O 15.69 -6.14 O 13.26 -7.53 O 18.09 -7.53 O 14.64 -15.06 C:106 13.26 -10.34 C:11 20.46 -14.10 C:12 21.21 -13.06 C:3 16.98 -12.40 O 15.69 -10.34 O 18.09 -10.34 C:15 19.65 -15.36 C:103 15.69 -7.53 C:104 14.47 -8.24 C:102 16.90 -8.24 C:105 14.47 -9.65 C:101 16.90 -9.65 C:2 18.09 -11.74 C:4 16.98 -13.70 C:8 15.88 -14.34 C:6 19.23 -13.70 C:13 20.46 -12.00 C:5 18.09 -14.34 C:1 19.23 -12.40 28 1 -2 30 2 -1 3 27 1 4 27 1 29 5 -1 31 6 -1 7 19 2 8 13 1 20 9 -2 21 10 -1 22 11 -1 12 27 1 23 13 -2 14 15 1 14 28 1 15 29 1 16 25 1 16 26 1 17 23 1 17 24 1 24 18 -2 25 18 -2 19 29 1 19 30 1 20 21 1 20 22 1 21 23 1 22 24 1 25 31 1 26 27 -1 26 30 1 28 30 1 28 31 1 29 31 1', '31 34 H 19.23 -14.53 H 18.09 -15.36 C 14.73 -13.70 C 15.88 -15.63 C 20.86 -10.78 C 19.23 -11.11 O 19.88 -16.74 O 13.26 -11.74 O 15.69 -6.14 O 13.26 -7.53 O 18.09 -7.53 O 14.64 -15.06 C 13.26 -10.34 C 20.46 -14.10 C 21.21 -13.06 C 16.98 -12.40 O 15.69 -10.34 O 18.09 -10.34 C 19.65 -15.36 C 15.69 -7.53 C 14.47 -8.24 C 16.90 -8.24 C 14.47 -9.65 C 16.90 -9.65 C 18.09 -11.74 C 16.98 -13.70 C 15.88 -14.34 C 19.23 -13.70 C 20.46 -12.00 C 18.09 -14.34 C 19.23 -12.40 28 1 -2 30 2 -1 3 27 1 4 27 1 29 5 -1 31 6 -1 7 19 2 8 13 1 20 9 -2 21 10 -1 22 11 -1 12 27 1 23 13 -2 14 15 1 14 28 1 15 29 1 16 25 1 16 26 1 17 23 1 17 24 1 24 18 -2 25 18 -2 19 29 1 19 30 1 20 21 1 20 22 1 21 23 1 22 24 1 25 31 1 26 27 -1 26 30 1 28 30 1 28 31 1 29 31 1', '31 34 H 19.23 -14.53 H 18.09 -15.36 C:29 14.73 -13.70 C:30 15.88 -15.63 C:12 20.86 -10.78 C:16 19.23 -11.11 O 19.88 -16.74 O 13.26 -11.74 O 15.69 -6.14 O 13.26 -7.53 O 18.09 -7.53 O 14.64 -15.06 C:63 13.26 -10.34 C:26 20.46 -14.10 C:33 21.21 -13.06 C:28 16.98 -12.40 O 15.69 -10.34 O 18.09 -10.34 C:223 19.65 -15.36 C:79 15.69 -7.53 C:72 14.47 -8.24 C:75 16.90 -8.24 C:78 14.47 -9.65 C:103 16.90 -9.65 C:81 18.09 -11.74 C:46 16.98 -13.70 C:72 15.88 -14.34 C:44 19.23 -13.70 C:58 20.46 -12.00 C:55 18.09 -14.34 C:53 19.23 -12.40 28 1 -2 30 2 -1 3 27 1 4 27 1 29 5 -1 31 6 -1 7 19 2 8 13 1 20 9 -2 21 10 -1 22 11 -1 12 27 1 23 13 -2 14 15 1 14 28 1 15 29 1 16 25 1 16 26 1 17 23 1 17 24 1 24 18 -2 25 18 -2 19 29 1 19 30 1 20 21 1 20 22 1 21 23 1 22 24 1 25 31 1 26 27 -1 26 30 1 28 30 1 28 31 1 29 31 1', 'C21H34O8', 414.236, 'P', 'np03_1140_1', 4267, '', '', '1', 1, NULL, NULL),
(17119, '', '2α,12-Dihydroxycopacamphan-15-one', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]12[CH2:11][CH2:12][C@:13]3([CH3:14])[C:15](=O)[C@:5]1([H])[C@@H:4]([C:8]([CH3:10])([CH3:9])O)[CH2:3][C@H:2](O)[C@@:1]23[CH3:7]', '[H][C@]12CC[C@]3(C)C(=O)[C@]1([H])[C@@H](C(C)(C)O)C[C@H](O)[C@@]23C', '[H][C@:43]12[CH2:25][CH2:33][C@:57]3([CH3:11])[C:224](=O)[C@:54]1([H])[C@@H:45]([C:73]([CH3:30])([CH3:29])O)[CH2:30][C@H:74](O)[C@@:53]23[CH3:15]', '20 22 H 18.55 -12.39 H 17.41 -13.22 C:10 15.20 -13.49 C:9 14.05 -11.56 C:14 20.17 -8.64 C:7 18.55 -8.97 O 19.19 -14.60 O 17.41 -8.21 O 13.96 -12.92 C:11 19.77 -11.96 C:12 20.52 -10.92 C:3 16.30 -10.26 C:15 18.96 -13.22 C:2 17.41 -9.60 C:4 16.30 -11.56 C:8 15.20 -12.20 C:6 18.55 -11.56 C:13 19.77 -9.86 C:5 17.41 -12.20 C:1 18.55 -10.26 17 1 -2 19 2 -1 3 16 1 4 16 1 18 5 -1 20 6 -1 7 13 2 14 8 -2 9 16 1 10 11 1 10 17 1 11 18 1 12 14 1 12 15 1 13 18 1 13 19 1 14 20 1 15 16 -1 15 19 1 17 19 1 17 20 1 18 20 1', '20 22 H 18.55 -12.39 H 17.41 -13.22 C 15.20 -13.49 C 14.05 -11.56 C 20.17 -8.64 C 18.55 -8.97 O 19.19 -14.60 O 17.41 -8.21 O 13.96 -12.92 C 19.77 -11.96 C 20.52 -10.92 C 16.30 -10.26 C 18.96 -13.22 C 17.41 -9.60 C 16.30 -11.56 C 15.20 -12.20 C 18.55 -11.56 C 19.77 -9.86 C 17.41 -12.20 C 18.55 -10.26 17 1 -2 19 2 -1 3 16 1 4 16 1 18 5 -1 20 6 -1 7 13 2 14 8 -2 9 16 1 10 11 1 10 17 1 11 18 1 12 14 1 12 15 1 13 18 1 13 19 1 14 20 1 15 16 -1 15 19 1 17 19 1 17 20 1 18 20 1', '20 22 H 18.55 -12.39 H 17.41 -13.22 C:30 15.20 -13.49 C:29 14.05 -11.56 C:11 20.17 -8.64 C:15 18.55 -8.97 O 19.19 -14.60 O 17.41 -8.21 O 13.96 -12.92 C:25 19.77 -11.96 C:33 20.52 -10.92 C:30 16.30 -10.26 C:224 18.96 -13.22 C:74 17.41 -9.60 C:45 16.30 -11.56 C:73 15.20 -12.20 C:43 18.55 -11.56 C:57 19.77 -9.86 C:54 17.41 -12.20 C:53 18.55 -10.26 17 1 -2 19 2 -1 3 16 1 4 16 1 18 5 -1 20 6 -1 7 13 2 14 8 -2 9 16 1 10 11 1 10 17 1 11 18 1 12 14 1 12 15 1 13 18 1 13 19 1 14 20 1 15 16 -1 15 19 1 17 19 1 17 20 1 18 20 1', 'C15H24O3', 252.175, 'C', 'np03_1140_1a', 4267, '', '', '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
(17120, 'Dendromoniliside B', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]13[CH2:11][CH2:12][C@H:13]([C:14](=O)O)[C@@:1]1([CH3:7])[C@@H:2](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@H:3]4O[C:15](=O)[C@@H:5]3[C@H:4]4[C:8]([CH3:9])([CH3:10])O', '[H][C@]13CC[C@H](C(=O)O)[C@@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]4OC(=O)[C@@H]3[C@H]4C(C)(C)O', '[H][C@:44]13[CH2:26][CH2:29][C@H:50]([C:179](=O)O)[C@@:52]1([CH3:24])[C@@H:79](O[C@@H:102]2O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]2O)[C@H:80]4O[C:179](=O)[C@@H:46]3[C@H:54]4[C:69]([CH3:30])([CH3:30])O', '33 36 H 18.67 -14.89 C:9 13.47 -13.99 C:10 14.70 -16.09 C:7 18.67 -11.19 O 19.47 -9.79 O 16.19 -16.51 O 12.67 -11.87 O 21.80 -10.54 O 15.07 -6.29 O 12.67 -7.68 O 17.48 -7.68 O 13.42 -15.25 C:106 12.67 -10.47 C:12 20.79 -13.29 C:11 19.99 -14.42 O 15.30 -13.53 O 15.07 -10.47 O 17.48 -10.47 C:14 20.42 -10.83 C:15 16.19 -15.13 C:103 15.07 -7.68 C:104 13.87 -8.39 C:102 16.28 -8.39 C:105 13.87 -9.79 C:101 16.28 -9.79 C:13 19.99 -12.15 C:3 16.28 -12.59 C:2 17.48 -11.87 C:5 17.48 -14.69 C:4 16.28 -13.99 C:8 14.70 -14.69 C:6 18.67 -13.99 C:1 18.67 -12.59 32 1 -1 2 31 1 3 31 1 33 4 -1 5 19 2 6 20 2 7 13 1 8 19 1 21 9 -2 22 10 -1 23 11 -1 12 31 1 24 13 -2 14 15 1 14 26 1 15 32 1 16 20 1 27 16 -2 17 24 1 17 25 1 25 18 -2 28 18 -2 26 19 -1 29 20 -2 21 22 1 21 23 1 22 24 1 23 25 1 26 33 1 27 28 1 27 30 1 28 33 1 29 30 1 29 32 1 30 31 -1 32 33 1', '33 36 H 18.67 -14.89 C 13.47 -13.99 C 14.70 -16.09 C 18.67 -11.19 O 19.47 -9.79 O 16.19 -16.51 O 12.67 -11.87 O 21.80 -10.54 O 15.07 -6.29 O 12.67 -7.68 O 17.48 -7.68 O 13.42 -15.25 C 12.67 -10.47 C 20.79 -13.29 C 19.99 -14.42 O 15.30 -13.53 O 15.07 -10.47 O 17.48 -10.47 C 20.42 -10.83 C 16.19 -15.13 C 15.07 -7.68 C 13.87 -8.39 C 16.28 -8.39 C 13.87 -9.79 C 16.28 -9.79 C 19.99 -12.15 C 16.28 -12.59 C 17.48 -11.87 C 17.48 -14.69 C 16.28 -13.99 C 14.70 -14.69 C 18.67 -13.99 C 18.67 -12.59 32 1 -1 2 31 1 3 31 1 33 4 -1 5 19 2 6 20 2 7 13 1 8 19 1 21 9 -2 22 10 -1 23 11 -1 12 31 1 24 13 -2 14 15 1 14 26 1 15 32 1 16 20 1 27 16 -2 17 24 1 17 25 1 25 18 -2 28 18 -2 26 19 -1 29 20 -2 21 22 1 21 23 1 22 24 1 23 25 1 26 33 1 27 28 1 27 30 1 28 33 1 29 30 1 29 32 1 30 31 -1 32 33 1', '33 36 H 18.67 -14.89 C:30 13.47 -13.99 C:30 14.70 -16.09 C:24 18.67 -11.19 O 19.47 -9.79 O 16.19 -16.51 O 12.67 -11.87 O 21.80 -10.54 O 15.07 -6.29 O 12.67 -7.68 O 17.48 -7.68 O 13.42 -15.25 C:62 12.67 -10.47 C:29 20.79 -13.29 C:26 19.99 -14.42 O 15.30 -13.53 O 15.07 -10.47 O 17.48 -10.47 C:179 20.42 -10.83 C:179 16.19 -15.13 C:78 15.07 -7.68 C:71 13.87 -8.39 C:75 16.28 -8.39 C:78 13.87 -9.79 C:102 16.28 -9.79 C:50 19.99 -12.15 C:80 16.28 -12.59 C:79 17.48 -11.87 C:46 17.48 -14.69 C:54 16.28 -13.99 C:69 14.70 -14.69 C:44 18.67 -13.99 C:52 18.67 -12.59 32 1 -1 2 31 1 3 31 1 33 4 -1 5 19 2 6 20 2 7 13 1 8 19 1 21 9 -2 22 10 -1 23 11 -1 12 31 1 24 13 -2 14 15 1 14 26 1 15 32 1 16 20 1 27 16 -2 17 24 1 17 25 1 25 18 -2 28 18 -2 26 19 -1 29 20 -2 21 22 1 21 23 1 22 24 1 23 25 1 26 33 1 27 28 1 27 30 1 28 33 1 29 30 1 29 32 1 30 31 -1 32 33 1', 'C21H32O11', 460.226, 'P', 'np03_1140_2', 4267, '', '', '1', 1, NULL, NULL),
(17121, 'Dendromoniliside C', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]34[CH2:11][C@H:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:13]2([CH2:14]O2)[C@@:1]3([CH3:7])[C@@H:2](O)[C@H:3]5O[C:15](=O)[C@@H:5]4[C@H:4]5[CH:8]([CH3:9])[CH3:10]', '[H][C@]34C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(CO2)[C@@]3(C)[C@@H](O)[C@H]5OC(=O)[C@@H]4[C@H]5C(C)C', '[H][C@:43]34[CH2:34][C@H:83](O[C@@H:104]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:75]1O)[C@:75]2([CH2:51]O2)[C@@:43]3([CH3:27])[C@@H:75](O)[C@H:84]5O[C:179](=O)[C@@H:46]4[C@H:52]5[CH:25]([CH3:20])[CH3:21]', '32 36 H 15.96 -12.02 C:9 10.75 -11.12 C:10 11.98 -13.21 C:7 15.96 -8.35 O 13.48 -13.64 O 18.22 -15.23 O 23.75 -12.73 O 22.39 -15.23 O 22.32 -10.33 O 14.77 -7.65 C:106 19.62 -15.23 C:14 18.34 -8.35 C:11 17.29 -11.55 O 17.01 -7.94 O 12.58 -10.67 O 19.55 -12.82 O 19.48 -10.44 C:15 13.48 -12.26 C:8 11.98 -11.82 C:103 22.39 -12.73 C:104 21.69 -14.01 C:102 21.62 -11.55 C:105 20.29 -14.01 C:2 14.77 -9.05 C:101 20.22 -11.55 C:12 18.09 -10.44 C:3 13.57 -9.74 C:4 13.57 -11.12 C:5 14.77 -11.82 C:6 15.96 -11.12 C:1 15.96 -9.74 C:13 17.29 -9.31 30 1 -1 2 19 1 3 19 1 31 4 -1 5 18 2 6 11 1 20 7 -1 21 8 -2 22 9 -2 24 10 -2 23 11 -1 12 14 1 32 12 -1 13 26 1 13 30 1 32 14 -2 15 18 1 27 15 -2 16 23 1 16 25 1 25 17 -1 26 17 -1 29 18 -2 28 19 -1 20 21 1 20 22 1 21 23 1 22 25 1 24 27 1 24 31 1 26 32 1 27 28 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 36 H 15.96 -12.02 C 10.75 -11.12 C 11.98 -13.21 C 15.96 -8.35 O 13.48 -13.64 O 18.22 -15.23 O 23.75 -12.73 O 22.39 -15.23 O 22.32 -10.33 O 14.77 -7.65 C 19.62 -15.23 C 18.34 -8.35 C 17.29 -11.55 O 17.01 -7.94 O 12.58 -10.67 O 19.55 -12.82 O 19.48 -10.44 C 13.48 -12.26 C 11.98 -11.82 C 22.39 -12.73 C 21.69 -14.01 C 21.62 -11.55 C 20.29 -14.01 C 14.77 -9.05 C 20.22 -11.55 C 18.09 -10.44 C 13.57 -9.74 C 13.57 -11.12 C 14.77 -11.82 C 15.96 -11.12 C 15.96 -9.74 C 17.29 -9.31 30 1 -1 2 19 1 3 19 1 31 4 -1 5 18 2 6 11 1 20 7 -1 21 8 -2 22 9 -2 24 10 -2 23 11 -1 12 14 1 32 12 -1 13 26 1 13 30 1 32 14 -2 15 18 1 27 15 -2 16 23 1 16 25 1 25 17 -1 26 17 -1 29 18 -2 28 19 -1 20 21 1 20 22 1 21 23 1 22 25 1 24 27 1 24 31 1 26 32 1 27 28 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 36 H 15.96 -12.02 C:20 10.75 -11.12 C:21 11.98 -13.21 C:27 15.96 -8.35 O 13.48 -13.64 O 18.22 -15.23 O 23.75 -12.73 O 22.39 -15.23 O 22.32 -10.33 O 14.77 -7.65 C:62 19.62 -15.23 C:51 18.34 -8.35 C:34 17.29 -11.55 O 17.01 -7.94 O 12.58 -10.67 O 19.55 -12.82 O 19.48 -10.44 C:179 13.48 -12.26 C:25 11.98 -11.82 C:79 22.39 -12.73 C:71 21.69 -14.01 C:75 21.62 -11.55 C:78 20.29 -14.01 C:75 14.77 -9.05 C:104 20.22 -11.55 C:83 18.09 -10.44 C:84 13.57 -9.74 C:52 13.57 -11.12 C:46 14.77 -11.82 C:43 15.96 -11.12 C:43 15.96 -9.74 C:75 17.29 -9.31 30 1 -1 2 19 1 3 19 1 31 4 -1 5 18 2 6 11 1 20 7 -1 21 8 -2 22 9 -2 24 10 -2 23 11 -1 12 14 1 32 12 -1 13 26 1 13 30 1 32 14 -2 15 18 1 27 15 -2 16 23 1 16 25 1 25 17 -1 26 17 -1 29 18 -2 28 19 -1 20 21 1 20 22 1 21 23 1 22 25 1 24 27 1 24 31 1 26 32 1 27 28 1 28 29 1 29 30 1 30 31 1 31 32 1', 'C21H32O10', 444.227, 'P', 'np03_1140_3', 4267, '', '', '1', 1, NULL, NULL),
(17122, 'Dendromoniliside D', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]23[CH2:11][CH2:12][C@H:13]([CH2:14]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@@:1]2([CH3:7])[C@@H:2](O)[C@H:3]4O[C:15](=O)[C@@H:5]3[C@H:4]4[C:8]([CH3:10])([CH3:9])O', '[H][C@]23CC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)[C@@H](O)[C@H]4OC(=O)[C@@H]3[C@H]4C(C)(C)O', '[H][C@:46]23[CH2:27][CH2:30][C@H:45]([CH2:75]O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)[C@@:51]2([CH3:23])[C@@H:75](O)[C@H:87]4O[C:182](=O)[C@@H:48]3[C@H:55]4[C:70]([CH3:31])([CH3:31])O', '32 35 H 16.49 -15.40 C:10 12.51 -16.59 C:9 11.22 -14.51 C:7 16.49 -11.74 O 14.01 -17.02 O 17.32 -6.63 O 23.27 -7.90 O 21.40 -5.79 O 22.38 -10.56 O 15.30 -11.04 O 11.22 -15.76 C:106 18.69 -6.35 C:12 18.62 -13.83 C:14 18.27 -11.37 C:11 17.82 -14.94 O 19.64 -11.10 O 13.11 -14.06 O 19.16 -8.73 C:15 14.01 -15.64 C:103 21.91 -8.18 C:104 20.98 -7.13 C:102 21.46 -9.50 C:105 19.64 -7.40 C:13 17.82 -12.71 C:2 15.30 -12.44 C:101 20.09 -9.77 C:3 14.10 -13.14 C:5 15.30 -15.21 C:4 14.10 -14.51 C:8 12.51 -15.21 C:6 16.49 -14.51 C:1 16.49 -13.14 31 1 -1 2 30 1 3 30 1 32 4 -1 5 19 2 6 12 1 20 7 -2 21 8 -1 22 9 -1 25 10 -2 11 30 1 23 12 -2 13 15 1 13 24 1 14 16 1 24 14 -1 15 31 1 26 16 -2 17 19 1 27 17 -2 18 23 1 18 26 1 28 19 -2 20 21 1 20 22 1 21 23 1 22 26 1 24 32 1 25 27 1 25 32 1 27 29 1 28 29 1 28 31 1 29 30 -1 31 32 1', '32 35 H 16.49 -15.40 C 12.51 -16.59 C 11.22 -14.51 C 16.49 -11.74 O 14.01 -17.02 O 17.32 -6.63 O 23.27 -7.90 O 21.40 -5.79 O 22.38 -10.56 O 15.30 -11.04 O 11.22 -15.76 C 18.69 -6.35 C 18.62 -13.83 C 18.27 -11.37 C 17.82 -14.94 O 19.64 -11.10 O 13.11 -14.06 O 19.16 -8.73 C 14.01 -15.64 C 21.91 -8.18 C 20.98 -7.13 C 21.46 -9.50 C 19.64 -7.40 C 17.82 -12.71 C 15.30 -12.44 C 20.09 -9.77 C 14.10 -13.14 C 15.30 -15.21 C 14.10 -14.51 C 12.51 -15.21 C 16.49 -14.51 C 16.49 -13.14 31 1 -1 2 30 1 3 30 1 32 4 -1 5 19 2 6 12 1 20 7 -2 21 8 -1 22 9 -1 25 10 -2 11 30 1 23 12 -2 13 15 1 13 24 1 14 16 1 24 14 -1 15 31 1 26 16 -2 17 19 1 27 17 -2 18 23 1 18 26 1 28 19 -2 20 21 1 20 22 1 21 23 1 22 26 1 24 32 1 25 27 1 25 32 1 27 29 1 28 29 1 28 31 1 29 30 -1 31 32 1', '32 35 H 16.49 -15.40 C:31 12.51 -16.59 C:31 11.22 -14.51 C:23 16.49 -11.74 O 14.01 -17.02 O 17.32 -6.63 O 23.27 -7.90 O 21.40 -5.79 O 22.38 -10.56 O 15.30 -11.04 O 11.22 -15.76 C:63 18.69 -6.35 C:30 18.62 -13.83 C:75 18.27 -11.37 C:27 17.82 -14.94 O 19.64 -11.10 O 13.11 -14.06 O 19.16 -8.73 C:182 14.01 -15.64 C:79 21.91 -8.18 C:72 20.98 -7.13 C:75 21.46 -9.50 C:78 19.64 -7.40 C:45 17.82 -12.71 C:75 15.30 -12.44 C:105 20.09 -9.77 C:87 14.10 -13.14 C:48 15.30 -15.21 C:55 14.10 -14.51 C:70 12.51 -15.21 C:46 16.49 -14.51 C:51 16.49 -13.14 31 1 -1 2 30 1 3 30 1 32 4 -1 5 19 2 6 12 1 20 7 -2 21 8 -1 22 9 -1 25 10 -2 11 30 1 23 12 -2 13 15 1 13 24 1 14 16 1 24 14 -1 15 31 1 26 16 -2 17 19 1 27 17 -2 18 23 1 18 26 1 28 19 -2 20 21 1 20 22 1 21 23 1 22 26 1 24 32 1 25 27 1 25 32 1 27 29 1 28 29 1 28 31 1 29 30 -1 31 32 1', 'C21H34O10', 446.227, 'M', 'np03_1140_4', 4267, '', '', '1', 1, NULL, NULL),
(17123, '', '(8R*)-8-bromo-10-epi-β-snyderol', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH2:11]=[CH:10][C:9]([CH3:15])(O)[CH2:8][CH2:7][C@H:5]1[C:6](=[CH2:14])[C@H:1](Br)[CH2:2][C@@H:3](Br)[C@:4]1([CH3:12])[CH3:13]', 'C=CC(C)(O)CC[C@H]1C(=C)[C@H](Br)C[C@@H](Br)[C@]1(C)C', '[CH2:112]=[CH:145][C:74]([CH3:28])(O)[CH2:41][CH2:31][C@H:48]1[C:148](=[CH2:112])[C@H:75](Br)[CH2:42][C@@H:63](Br)[C@:40]1([CH3:29])[CH3:17]', '18 18 C:11 22.10 -12.94 C:14 17.26 -10.13 C:15 20.37 -14.16 C:12 15.83 -13.93 C:13 13.85 -13.93 O 18.97 -14.16 Br 14.84 -8.73 Br 12.41 -12.94 C:10 20.88 -12.23 C:7 17.26 -12.94 C:8 18.46 -12.23 C:2 13.63 -10.83 C:6 16.05 -10.83 C:1 14.84 -10.13 C:3 13.63 -12.23 C:5 16.05 -12.23 C:9 19.67 -12.94 C:4 14.84 -12.94 1 9 2 2 13 2 3 17 1 18 4 -2 18 5 -1 6 17 1 14 7 -1 15 8 -2 9 17 1 10 11 1 16 10 -2 11 17 1 12 14 1 12 15 1 13 14 1 13 16 1 15 18 1 16 18 1', '18 18 C 22.10 -12.94 C 17.26 -10.13 C 20.37 -14.16 C 15.83 -13.93 C 13.85 -13.93 O 18.97 -14.16 Br 14.84 -8.73 Br 12.41 -12.94 C 20.88 -12.23 C 17.26 -12.94 C 18.46 -12.23 C 13.63 -10.83 C 16.05 -10.83 C 14.84 -10.13 C 13.63 -12.23 C 16.05 -12.23 C 19.67 -12.94 C 14.84 -12.94 1 9 2 2 13 2 3 17 1 18 4 -2 18 5 -1 6 17 1 14 7 -1 15 8 -2 9 17 1 10 11 1 16 10 -2 11 17 1 12 14 1 12 15 1 13 14 1 13 16 1 15 18 1 16 18 1', '18 18 C:112 22.10 -12.94 C:112 17.26 -10.13 C:28 20.37 -14.16 C:29 15.83 -13.93 C:17 13.85 -13.93 O 18.97 -14.16 Br 14.84 -8.73 Br 12.41 -12.94 C:145 20.88 -12.23 C:31 17.26 -12.94 C:41 18.46 -12.23 C:42 13.63 -10.83 C:148 16.05 -10.83 C:75 14.84 -10.13 C:63 13.63 -12.23 C:48 16.05 -12.23 C:74 19.67 -12.94 C:40 14.84 -12.94 1 9 2 2 13 2 3 17 1 18 4 -2 18 5 -1 6 17 1 14 7 -1 15 8 -2 9 17 1 10 11 1 16 10 -2 11 17 1 12 14 1 12 15 1 13 14 1 13 16 1 15 18 1 16 18 1', 'C15H24Br2O', 379.968, 'C', 'np03_1505_1', 4268, '', '8', '1', 1, NULL, NULL),
(17124, '', '(8S*)-8-bromo-β-snyderol', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH2:11]=[CH:10][C:9]([CH3:15])(O)[CH2:8][CH2:7][C@H:5]1[C:6](=[CH2:14])[C@@H:1](Br)[CH2:2][C@H:3](Br)[C@@:4]1([CH3:13])[CH3:12]', 'C=CC(C)(O)CC[C@H]1C(=C)[C@@H](Br)C[C@H](Br)[C@@]1(C)C', '[CH2:112]=[CH:144][C:70]([CH3:28])(O)[CH2:39][CH2:30][C@H:47]1[C:149](=[CH2:115])[C@@H:72](Br)[CH2:43][C@H:63](Br)[C@@:43]1([CH3:17])[CH3:30]', '18 18 C:11 22.06 -12.91 C:14 17.22 -10.11 C:15 20.33 -14.13 C:13 13.82 -13.90 C:12 15.80 -13.90 O 18.93 -14.13 Br 14.81 -8.72 Br 12.38 -12.91 C:10 20.84 -12.20 C:7 17.22 -12.91 C:8 18.42 -12.20 C:2 13.60 -10.80 C:6 16.02 -10.80 C:1 14.81 -10.11 C:3 13.60 -12.20 C:5 16.02 -12.20 C:9 19.63 -12.91 C:4 14.81 -12.91 1 9 2 2 13 2 3 17 1 18 4 -1 18 5 -2 6 17 1 14 7 -2 15 8 -1 9 17 1 10 11 1 16 10 -2 11 17 1 12 14 1 12 15 1 13 14 1 13 16 1 15 18 1 16 18 1', '18 18 C 22.06 -12.91 C 17.22 -10.11 C 20.33 -14.13 C 13.82 -13.90 C 15.80 -13.90 O 18.93 -14.13 Br 14.81 -8.72 Br 12.38 -12.91 C 20.84 -12.20 C 17.22 -12.91 C 18.42 -12.20 C 13.60 -10.80 C 16.02 -10.80 C 14.81 -10.11 C 13.60 -12.20 C 16.02 -12.20 C 19.63 -12.91 C 14.81 -12.91 1 9 2 2 13 2 3 17 1 18 4 -1 18 5 -2 6 17 1 14 7 -2 15 8 -1 9 17 1 10 11 1 16 10 -2 11 17 1 12 14 1 12 15 1 13 14 1 13 16 1 15 18 1 16 18 1', '18 18 C:112 22.06 -12.91 C:115 17.22 -10.11 C:28 20.33 -14.13 C:17 13.82 -13.90 C:30 15.80 -13.90 O 18.93 -14.13 Br 14.81 -8.72 Br 12.38 -12.91 C:144 20.84 -12.20 C:30 17.22 -12.91 C:39 18.42 -12.20 C:43 13.60 -10.80 C:149 16.02 -10.80 C:72 14.81 -10.11 C:63 13.60 -12.20 C:47 16.02 -12.20 C:70 19.63 -12.91 C:43 14.81 -12.91 1 9 2 2 13 2 3 17 1 18 4 -1 18 5 -2 6 17 1 14 7 -2 15 8 -1 9 17 1 10 11 1 16 10 -2 11 17 1 12 14 1 12 15 1 13 14 1 13 16 1 15 18 1 16 18 1', 'C15H24Br2O', 379.968, 'C', 'np03_1505_2', 4268, '', '8', '1', 1, NULL, NULL),
(17125, '', '5-bromo-3-(3''-hydroxy-3''-methylpent-4''-enylidene)-2,4,4-trimethylcyclohexanone', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH2:11]=[CH:10][C:9]([CH3:15])(O)[CH2:8][CH:7]=[C:5]1[CH:6]([CH3:14])[C:1](=O)[CH2:2][CH:3](Br)[C@:4]1([CH3:12])[CH3:13]', 'C=CC(C)(O)CC=C1C(C)C(=O)CC(Br)[C@]1(C)C', '[CH2:112]=[CH:148][C:72]([CH3:31])(O)[CH2:41][CH:120]=[C:137]1[CH:44]([CH3:31])[C:203](=O)[CH2:54][CH:66](Br)[C@:41]1([CH3:30])[CH3:20]', '18 18 C:11 22.06 -12.91 C:14 17.22 -10.11 C:12 15.80 -13.90 C:13 13.82 -13.90 C:15 20.33 -14.13 O 14.81 -8.72 O 18.93 -14.13 Br 12.38 -12.91 C:10 20.84 -12.20 C:7 17.22 -12.91 C:8 18.42 -12.20 C:2 13.60 -10.80 C:1 14.81 -10.11 C:5 16.02 -12.20 C:6 16.02 -10.80 C:3 13.60 -12.20 C:4 14.81 -12.91 C:9 19.63 -12.91 1 9 2 2 15 1 17 3 -2 17 4 -1 5 18 1 6 13 2 7 18 1 8 16 1 9 18 1 10 11 1 10 14 2 11 18 1 12 13 1 12 16 1 13 15 1 14 15 1 14 17 1 16 17 1', '18 18 C 22.06 -12.91 C 17.22 -10.11 C 15.80 -13.90 C 13.82 -13.90 C 20.33 -14.13 O 14.81 -8.72 O 18.93 -14.13 Br 12.38 -12.91 C 20.84 -12.20 C 17.22 -12.91 C 18.42 -12.20 C 13.60 -10.80 C 14.81 -10.11 C 16.02 -12.20 C 16.02 -10.80 C 13.60 -12.20 C 14.81 -12.91 C 19.63 -12.91 1 9 2 2 15 1 17 3 -2 17 4 -1 5 18 1 6 13 2 7 18 1 8 16 1 9 18 1 10 11 1 10 14 2 11 18 1 12 13 1 12 16 1 13 15 1 14 15 1 14 17 1 16 17 1', '18 18 C:112 22.06 -12.91 C:31 17.22 -10.11 C:30 15.80 -13.90 C:20 13.82 -13.90 C:31 20.33 -14.13 O 14.81 -8.72 O 18.93 -14.13 Br 12.38 -12.91 C:148 20.84 -12.20 C:120 17.22 -12.91 C:41 18.42 -12.20 C:54 13.60 -10.80 C:203 14.81 -10.11 C:137 16.02 -12.20 C:44 16.02 -10.80 C:66 13.60 -12.20 C:41 14.81 -12.91 C:72 19.63 -12.91 1 9 2 2 15 1 17 3 -2 17 4 -1 5 18 1 6 13 2 7 18 1 8 16 1 9 18 1 10 11 1 10 14 2 11 18 1 12 13 1 12 16 1 13 15 1 14 15 1 14 17 1 16 17 1', 'C15H23BrO2', 315.063, 'C', 'np03_1505_3', 4268, '', '8', '1', 1, NULL, NULL),
(17126, '', 'Acetic acid 1-methyl-3-(2,2,6-trimethyl-7-oxa-bicyclo-[4.1.0]hept-1-yl)-1-vinyl-allyl ester', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH2:11]=[CH:10][C:9]([CH3:15])([CH:8]=[CH:7][C@@:5]12O[C@:6]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:13])[CH3:12])O[C:9001]([CH3:9002])=O', 'C=CC(C)(C=C[C@@]12O[C@]1(C)CCC[C@@]2(C)C)OC(C)=O', '[CH2:113]=[CH:144][C:74]([CH3:30])([CH:126]=[CH:137][C@@:58]12O[C@:62]1([CH3:26])[CH2:30][CH2:26][CH2:35][C@@:40]2([CH3:17])[CH3:28])O[C:172]([CH3:24])=O', '20 21 C:11 17.27 -14.57 C:9002 16.05 -15.28 C:13 16.30 -11.38 C:12 18.26 -11.38 C:15 17.27 -11.79 C:14 19.69 -7.58 O 14.83 -13.18 C:10 18.46 -13.88 C:8 19.69 -11.79 C:7 19.70 -10.38 C:2 16.05 -8.27 C:3 16.05 -9.67 C:1 17.27 -7.58 O 17.27 -13.18 O 19.69 -8.96 C:9001 16.05 -13.88 C:4 17.27 -10.38 C:9 18.46 -12.49 C:6 18.46 -8.27 C:5 18.46 -9.67 1 8 2 2 16 1 17 3 -1 17 4 -2 5 18 1 19 6 -2 7 16 2 8 18 1 9 10 2 9 18 1 20 10 -2 11 12 1 11 13 1 12 17 1 13 19 1 14 16 1 14 18 1 15 19 1 15 20 1 17 20 1 19 20 1', '20 21 C 17.27 -14.57 C 16.05 -15.28 C 16.30 -11.38 C 18.26 -11.38 C 17.27 -11.79 C 19.69 -7.58 O 14.83 -13.18 C 18.46 -13.88 C 19.69 -11.79 C 19.70 -10.38 C 16.05 -8.27 C 16.05 -9.67 C 17.27 -7.58 O 17.27 -13.18 O 19.69 -8.96 C 16.05 -13.88 C 17.27 -10.38 C 18.46 -12.49 C 18.46 -8.27 C 18.46 -9.67 1 8 2 2 16 1 17 3 -1 17 4 -2 5 18 1 19 6 -2 7 16 2 8 18 1 9 10 2 9 18 1 20 10 -2 11 12 1 11 13 1 12 17 1 13 19 1 14 16 1 14 18 1 15 19 1 15 20 1 17 20 1 19 20 1', '20 21 C:113 17.27 -14.57 C:24 16.05 -15.28 C:17 16.30 -11.38 C:28 18.26 -11.38 C:30 17.27 -11.79 C:26 19.69 -7.58 O 14.83 -13.18 C:144 18.46 -13.88 C:126 19.69 -11.79 C:137 19.70 -10.38 C:26 16.05 -8.27 C:35 16.05 -9.67 C:30 17.27 -7.58 O 17.27 -13.18 O 19.69 -8.96 C:172 16.05 -13.88 C:40 17.27 -10.38 C:74 18.46 -12.49 C:62 18.46 -8.27 C:58 18.46 -9.67 1 8 2 2 16 1 17 3 -1 17 4 -2 5 18 1 19 6 -2 7 16 2 8 18 1 9 10 2 9 18 1 20 10 -2 11 12 1 11 13 1 12 17 1 13 19 1 14 16 1 14 18 1 15 19 1 15 20 1 17 20 1 19 20 1', 'C17H26O3', 278.18, 'C', 'np03_1505_4', 4268, '', '8', '1', 1, NULL, NULL),
(17127, 'β-snyderol', '', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH2:11]=[CH:10][C:9]([CH3:15])(O)[CH2:8][CH2:7][C@@H:5]1[C:6](=[CH2:14])[CH2:1][CH2:2][C@H:3](Br)[C@@:4]1([CH3:13])[CH3:12]', 'C=CC(C)(O)CC[C@@H]1C(=C)CC[C@H](Br)[C@@]1(C)C', '[CH2:112]=[CH:145][C:73]([CH3:28])(O)[CH2:41][CH2:36][C@@H:53]1[C:146](=[CH2:109])[CH2:37][CH2:21][C@H:67](Br)[C@@:42]1([CH3:16])[CH3:28]', '17 17 C:11 22.11 -12.23 C:14 17.27 -9.44 C:15 20.38 -13.45 C:13 13.87 -13.22 C:12 15.85 -13.22 O 18.98 -13.45 Br 12.43 -12.23 C:10 20.89 -11.52 C:1 14.86 -9.44 C:2 13.65 -10.12 C:7 17.27 -12.23 C:8 18.47 -11.52 C:6 16.07 -10.12 C:3 13.65 -11.52 C:5 16.07 -11.52 C:9 19.68 -12.23 C:4 14.86 -12.23 1 8 2 2 13 2 3 16 1 17 4 -1 17 5 -2 6 16 1 14 7 -1 8 16 1 9 10 1 9 13 1 10 14 1 11 12 1 15 11 -1 12 16 1 13 15 1 14 17 1 15 17 1', '17 17 C 22.11 -12.23 C 17.27 -9.44 C 20.38 -13.45 C 13.87 -13.22 C 15.85 -13.22 O 18.98 -13.45 Br 12.43 -12.23 C 20.89 -11.52 C 14.86 -9.44 C 13.65 -10.12 C 17.27 -12.23 C 18.47 -11.52 C 16.07 -10.12 C 13.65 -11.52 C 16.07 -11.52 C 19.68 -12.23 C 14.86 -12.23 1 8 2 2 13 2 3 16 1 17 4 -1 17 5 -2 6 16 1 14 7 -1 8 16 1 9 10 1 9 13 1 10 14 1 11 12 1 15 11 -1 12 16 1 13 15 1 14 17 1 15 17 1', '17 17 C:112 22.11 -12.23 C:109 17.27 -9.44 C:28 20.38 -13.45 C:16 13.87 -13.22 C:28 15.85 -13.22 O 18.98 -13.45 Br 12.43 -12.23 C:145 20.89 -11.52 C:37 14.86 -9.44 C:21 13.65 -10.12 C:36 17.27 -12.23 C:41 18.47 -11.52 C:146 16.07 -10.12 C:67 13.65 -11.52 C:53 16.07 -11.52 C:73 19.68 -12.23 C:42 14.86 -12.23 1 8 2 2 13 2 3 16 1 17 4 -1 17 5 -2 6 16 1 14 7 -1 8 16 1 9 10 1 9 13 1 10 14 1 11 12 1 15 11 -1 12 16 1 13 15 1 14 17 1 15 17 1', 'C15H25BrO', 301.064, '', 'np03_1505_7', 4268, '', '8', '1', 1, NULL, NULL),
(17128, '', '6-(9''-Purine-6'',8''-diolyl)-2β-suberosanone', 'Terpenoids', 'Sesquiterpenoids', 'Suberosanes', '[H][C@@:11]14[CH2:10][CH2:9][C@H:8]([CH3:7])[C@:1]5([CH2:12][C@:13]1([CH3:14])[CH3:15])[C@@H:5]([CH2:6]n3[c:108](O)n[c:105]2[c:106](O)n[cH:102]n[c:104]23)[C:4](=O)[CH2:3][C@:2]45[H]', '[H][C@@]14CC[C@H](C)[C@]5(C[C@]1(C)C)[C@@H](Cn3c(O)nc2c(O)ncnc23)C(=O)C[C@]45[H]', '[H][C@@:50]14[CH2:28][CH2:27][C@H:37]([CH3:17])[C@:57]5([CH2:49][C@:40]1([CH3:27])[CH3:34])[C@@H:52]([CH2:41]n3[c:152](O)n[c:108]2[c:156](O)n[cH:141]n[c:150]23)[C:217](=O)[CH2:41][C@:44]45[H]', '29 33 H 14.05 -14.59 H 15.25 -13.91 C:7 14.05 -9.44 C:14 11.42 -14.76 C:15 12.48 -15.81 O 18.51 -12.39 O 23.13 -9.89 O 18.33 -7.08 C:102 20.66 -12.66 C:9 12.80 -11.58 C:10 12.80 -13.00 C:3 16.60 -13.53 C:6 17.04 -9.87 C:12 14.02 -12.31 N 21.91 -11.98 N 19.48 -11.94 N 20.40 -8.49 C:4 17.40 -12.39 C:106 21.91 -10.57 C:108 19.02 -8.32 C:105 20.71 -9.84 C:104 19.48 -10.52 C:8 14.05 -10.88 C:5 16.60 -11.22 N 18.43 -9.57 C:13 12.77 -14.42 C:11 14.02 -13.73 C:2 15.25 -13.06 C:1 15.25 -11.63 27 1 -2 28 2 -1 23 3 -2 26 4 -2 26 5 -1 6 18 2 7 19 1 8 20 1 9 15 2 9 16 1 10 11 1 10 23 1 11 27 1 12 18 1 12 28 1 24 13 -1 13 25 1 14 26 1 29 14 -1 15 19 1 16 22 2 17 20 2 17 21 1 18 24 1 19 21 2 20 25 1 21 22 1 22 25 1 23 29 1 24 29 1 26 27 1 27 28 1 28 29 1', '29 33 H 14.05 -14.59 H 15.25 -13.91 C 14.05 -9.44 C 11.42 -14.76 C 12.48 -15.81 O 18.51 -12.39 O 23.13 -9.89 O 18.33 -7.08 C 20.66 -12.66 C 12.80 -11.58 C 12.80 -13.00 C 16.60 -13.53 C 17.04 -9.87 C 14.02 -12.31 N 21.91 -11.98 N 19.48 -11.94 N 20.40 -8.49 C 17.40 -12.39 C 21.91 -10.57 C 19.02 -8.32 C 20.71 -9.84 C 19.48 -10.52 C 14.05 -10.88 C 16.60 -11.22 N 18.43 -9.57 C 12.77 -14.42 C 14.02 -13.73 C 15.25 -13.06 C 15.25 -11.63 27 1 -2 28 2 -1 23 3 -2 26 4 -2 26 5 -1 6 18 2 7 19 1 8 20 1 9 15 2 9 16 1 10 11 1 10 23 1 11 27 1 12 18 1 12 28 1 24 13 -1 13 25 1 14 26 1 29 14 -1 15 19 1 16 22 2 17 20 2 17 21 1 18 24 1 19 21 2 20 25 1 21 22 1 22 25 1 23 29 1 24 29 1 26 27 1 27 28 1 28 29 1', '29 33 H 14.05 -14.59 H 15.25 -13.91 C:17 14.05 -9.44 C:27 11.42 -14.76 C:34 12.48 -15.81 O 18.51 -12.39 O 23.13 -9.89 O 18.33 -7.08 C:141 20.66 -12.66 C:27 12.80 -11.58 C:28 12.80 -13.00 C:41 16.60 -13.53 C:41 17.04 -9.87 C:49 14.02 -12.31 N 21.91 -11.98 N 19.48 -11.94 N 20.40 -8.49 C:217 17.40 -12.39 C:156 21.91 -10.57 C:152 19.02 -8.32 C:108 20.71 -9.84 C:150 19.48 -10.52 C:37 14.05 -10.88 C:52 16.60 -11.22 N 18.43 -9.57 C:40 12.77 -14.42 C:50 14.02 -13.73 C:44 15.25 -13.06 C:57 15.25 -11.63 27 1 -2 28 2 -1 23 3 -2 26 4 -2 26 5 -1 6 18 2 7 19 1 8 20 1 9 15 2 9 16 1 10 11 1 10 23 1 11 27 1 12 18 1 12 28 1 24 13 -1 13 25 1 14 26 1 29 14 -1 15 19 1 16 22 2 17 20 2 17 21 1 18 24 1 19 21 2 20 25 1 21 22 1 22 25 1 23 29 1 24 29 1 26 27 1 27 28 1 28 29 1', 'C20H26N4O3', 370.255, 'C', 'np05_1288_1', 4269, '', '', '1', 1, NULL, NULL),
(17129, '12-Hydroxychiloscyphone', '', 'Terpenoids', 'Sesquiterpenoids', 'Chiloscyphanes', '[CH2:13]=[C:11]([CH2:12]O)[C:7](=O)[C@H:6]2[CH2:8][CH2:9][C:10]1=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@:5]12[CH3:14]', 'C=C(CO)C(=O)[C@H]2CCC1=CCC[C@H](C)[C@]12C', '[CH2:125]=[C:148]([CH2:63]O)[C:207](=O)[C@H:53]2[CH2:26][CH2:29][C:146]1=[CH:117][CH2:25][CH2:27][C@H:33]([CH3:18])[C@:50]12[CH3:21]', '17 18 C:13 19.48 -14.05 C:15 14.51 -12.98 C:14 15.71 -12.27 O 16.82 -13.71 O 21.20 -11.75 C:1 14.51 -8.77 C:12 19.83 -11.57 C:2 13.29 -9.47 C:9 17.05 -9.03 C:3 13.29 -10.87 C:8 17.86 -10.17 C:11 19.01 -12.74 C:7 17.62 -12.59 C:10 15.71 -9.47 C:4 14.51 -11.57 C:6 17.05 -11.30 C:5 15.71 -10.87 1 12 2 15 2 -1 17 3 -1 4 13 2 5 7 1 6 8 1 6 14 2 7 12 1 8 10 1 9 11 1 9 14 1 10 15 1 11 16 1 12 13 1 16 13 -2 14 17 1 15 17 1 16 17 1', '17 18 C 19.48 -14.05 C 14.51 -12.98 C 15.71 -12.27 O 16.82 -13.71 O 21.20 -11.75 C 14.51 -8.77 C 19.83 -11.57 C 13.29 -9.47 C 17.05 -9.03 C 13.29 -10.87 C 17.86 -10.17 C 19.01 -12.74 C 17.62 -12.59 C 15.71 -9.47 C 14.51 -11.57 C 17.05 -11.30 C 15.71 -10.87 1 12 2 15 2 -1 17 3 -1 4 13 2 5 7 1 6 8 1 6 14 2 7 12 1 8 10 1 9 11 1 9 14 1 10 15 1 11 16 1 12 13 1 16 13 -2 14 17 1 15 17 1 16 17 1', '17 18 C:125 19.48 -14.05 C:18 14.51 -12.98 C:21 15.71 -12.27 O 16.82 -13.71 O 21.20 -11.75 C:117 14.51 -8.77 C:63 19.83 -11.57 C:25 13.29 -9.47 C:29 17.05 -9.03 C:27 13.29 -10.87 C:26 17.86 -10.17 C:148 19.01 -12.74 C:207 17.62 -12.59 C:146 15.71 -9.47 C:33 14.51 -11.57 C:53 17.05 -11.30 C:50 15.71 -10.87 1 12 2 15 2 -1 17 3 -1 4 13 2 5 7 1 6 8 1 6 14 2 7 12 1 8 10 1 9 11 1 9 14 1 10 15 1 11 16 1 12 13 1 16 13 -2 14 17 1 15 17 1 16 17 1', 'C15H22O2', 234.159, 'C', 'np97_1281_2', 4270, '', '', '1', 1, NULL, NULL),
(17130, '', 'Chiloscypha-2,7-dione', 'Terpenoids', 'Sesquiterpenoids', 'Chiloscyphanes', '[CH2:13]=[C:11]([CH3:12])[C:7](=O)[C@H:6]2[CH2:8][CH2:9][C:10]1=[CH:1][C:2](=O)[CH2:3][C@H:4]([CH3:15])[C@:5]12[CH3:14]', 'C=C(C)C(=O)[C@H]2CCC1=CC(=O)C[C@H](C)[C@]12C', '[CH2:121]=[C:145]([CH3:18])[C:205](=O)[C@H:52]2[CH2:27][CH2:30][C:178]1=[CH:125][C:199](=O)[CH2:41][C@H:33]([CH3:17])[C@:51]12[CH3:18]', '17 18 C:13 20.77 -14.05 C:12 21.12 -11.57 C:15 15.80 -12.98 C:14 17.00 -12.27 O 13.37 -8.78 O 18.11 -13.71 C:1 15.80 -8.78 C:9 18.34 -9.03 C:8 19.15 -10.17 C:3 14.58 -10.87 C:11 20.30 -12.74 C:2 14.58 -9.47 C:7 18.91 -12.59 C:10 17.00 -9.47 C:4 15.80 -11.57 C:6 18.34 -11.30 C:5 17.00 -10.87 1 11 2 2 11 1 15 3 -1 17 4 -1 5 12 2 6 13 2 7 12 1 7 14 2 8 9 1 8 14 1 9 16 1 10 12 1 10 15 1 11 13 1 16 13 -2 14 17 1 15 17 1 16 17 1', '17 18 C 20.77 -14.05 C 21.12 -11.57 C 15.80 -12.98 C 17.00 -12.27 O 13.37 -8.78 O 18.11 -13.71 C 15.80 -8.78 C 18.34 -9.03 C 19.15 -10.17 C 14.58 -10.87 C 20.30 -12.74 C 14.58 -9.47 C 18.91 -12.59 C 17.00 -9.47 C 15.80 -11.57 C 18.34 -11.30 C 17.00 -10.87 1 11 2 2 11 1 15 3 -1 17 4 -1 5 12 2 6 13 2 7 12 1 7 14 2 8 9 1 8 14 1 9 16 1 10 12 1 10 15 1 11 13 1 16 13 -2 14 17 1 15 17 1 16 17 1', '17 18 C:121 20.77 -14.05 C:18 21.12 -11.57 C:17 15.80 -12.98 C:18 17.00 -12.27 O 13.37 -8.78 O 18.11 -13.71 C:125 15.80 -8.78 C:30 18.34 -9.03 C:27 19.15 -10.17 C:41 14.58 -10.87 C:145 20.30 -12.74 C:199 14.58 -9.47 C:205 18.91 -12.59 C:178 17.00 -9.47 C:33 15.80 -11.57 C:52 18.34 -11.30 C:51 17.00 -10.87 1 11 2 2 11 1 15 3 -1 17 4 -1 5 12 2 6 13 2 7 12 1 7 14 2 8 9 1 8 14 1 9 16 1 10 12 1 10 15 1 11 13 1 16 13 -2 14 17 1 15 17 1 16 17 1', 'C15H20O2', 232.159, 'C', 'np97_1281_3', 4270, '', '', '1', 1, NULL, NULL),
(17131, '', '12-hydroxychiloscypha-2,7-dione', 'Terpenoids', 'Sesquiterpenoids', 'Chiloscyphanes', '[CH2:13]=[C:11]([CH2:12]O)[C:7](=O)[C@H:6]2[CH2:8][CH2:9][C:10]1=[CH:1][C:2](=O)[CH2:3][C@H:4]([CH3:15])[C@:5]12[CH3:14]', 'C=C(CO)C(=O)[C@H]2CCC1=CC(=O)C[C@H](C)[C@]12C', '[CH2:126]=[C:147]([CH2:63]O)[C:205](=O)[C@H:52]2[CH2:27][CH2:30][C:178]1=[CH:122][C:199](=O)[CH2:41][C@H:33]([CH3:17])[C@:51]12[CH3:18]', '18 19 C:13 20.10 -14.05 C:15 15.13 -12.98 C:14 16.33 -12.27 O 12.70 -8.78 O 17.44 -13.71 O 21.85 -11.69 C:1 15.13 -8.78 C:12 20.45 -11.57 C:9 17.67 -9.03 C:8 18.48 -10.17 C:3 13.91 -10.87 C:11 19.63 -12.74 C:2 13.91 -9.47 C:7 18.24 -12.59 C:10 16.33 -9.47 C:4 15.13 -11.57 C:6 17.67 -11.30 C:5 16.33 -10.87 1 12 2 16 2 -1 18 3 -1 4 13 2 5 14 2 6 8 1 7 13 1 7 15 2 8 12 1 9 10 1 9 15 1 10 17 1 11 13 1 11 16 1 12 14 1 17 14 -2 15 18 1 16 18 1 17 18 1', '18 19 C 20.10 -14.05 C 15.13 -12.98 C 16.33 -12.27 O 12.70 -8.78 O 17.44 -13.71 O 21.85 -11.69 C 15.13 -8.78 C 20.45 -11.57 C 17.67 -9.03 C 18.48 -10.17 C 13.91 -10.87 C 19.63 -12.74 C 13.91 -9.47 C 18.24 -12.59 C 16.33 -9.47 C 15.13 -11.57 C 17.67 -11.30 C 16.33 -10.87 1 12 2 16 2 -1 18 3 -1 4 13 2 5 14 2 6 8 1 7 13 1 7 15 2 8 12 1 9 10 1 9 15 1 10 17 1 11 13 1 11 16 1 12 14 1 17 14 -2 15 18 1 16 18 1 17 18 1', '18 19 C:126 20.10 -14.05 C:17 15.13 -12.98 C:18 16.33 -12.27 O 12.70 -8.78 O 17.44 -13.71 O 21.85 -11.69 C:122 15.13 -8.78 C:63 20.45 -11.57 C:30 17.67 -9.03 C:27 18.48 -10.17 C:41 13.91 -10.87 C:147 19.63 -12.74 C:199 13.91 -9.47 C:205 18.24 -12.59 C:178 16.33 -9.47 C:33 15.13 -11.57 C:52 17.67 -11.30 C:51 16.33 -10.87 1 12 2 16 2 -1 18 3 -1 4 13 2 5 14 2 6 8 1 7 13 1 7 15 2 8 12 1 9 10 1 9 15 1 10 17 1 11 13 1 11 16 1 12 14 1 17 14 -2 15 18 1 16 18 1 17 18 1', 'C15H20O3', 248.159, 'C', 'np97_1281_4', 4270, '', '', '1', 1, NULL, NULL),
(17132, '', 'chiloscypha-2,7,9-trione', 'Terpenoids', 'Sesquiterpenoids', 'Chiloscyphanes', '[CH2:13]=[C:11]([CH3:12])[C:7](=O)[C@H:6]2[CH2:8][C:9](=O)[C:10]1=[CH:1][C:2](=O)[CH2:3][C@H:4]([CH3:15])[C@:5]12[CH3:14]', 'C=C(C)C(=O)[C@H]2CC(=O)C1=CC(=O)C[C@H](C)[C@]12C', '[CH2:127]=[C:145]([CH3:17])[C:204](=O)[C@H:47]2[CH2:41][C:204](=O)[C:160]1=[CH:123][C:199](=O)[CH2:42][C@H:35]([CH3:16])[C@:48]12[CH3:19]', '18 19 C:13 20.77 -14.61 C:12 21.12 -12.13 C:15 15.80 -13.54 C:14 17.00 -12.83 O 13.37 -9.34 O 18.78 -8.26 O 18.11 -14.27 C:1 15.80 -9.34 C:3 14.58 -11.43 C:8 19.15 -10.73 C:11 20.30 -13.30 C:2 14.58 -10.03 C:9 18.34 -9.59 C:7 18.91 -13.15 C:10 17.00 -10.03 C:4 15.80 -12.13 C:6 18.34 -11.86 C:5 17.00 -11.43 1 11 2 2 11 1 16 3 -1 18 4 -1 5 12 2 6 13 2 7 14 2 8 12 1 8 15 2 9 12 1 9 16 1 10 13 1 10 17 1 11 14 1 13 15 1 17 14 -2 15 18 1 16 18 1 17 18 1', '18 19 C 20.77 -14.61 C 21.12 -12.13 C 15.80 -13.54 C 17.00 -12.83 O 13.37 -9.34 O 18.78 -8.26 O 18.11 -14.27 C 15.80 -9.34 C 14.58 -11.43 C 19.15 -10.73 C 20.30 -13.30 C 14.58 -10.03 C 18.34 -9.59 C 18.91 -13.15 C 17.00 -10.03 C 15.80 -12.13 C 18.34 -11.86 C 17.00 -11.43 1 11 2 2 11 1 16 3 -1 18 4 -1 5 12 2 6 13 2 7 14 2 8 12 1 8 15 2 9 12 1 9 16 1 10 13 1 10 17 1 11 14 1 13 15 1 17 14 -2 15 18 1 16 18 1 17 18 1', '18 19 C:127 20.77 -14.61 C:17 21.12 -12.13 C:16 15.80 -13.54 C:19 17.00 -12.83 O 13.37 -9.34 O 18.78 -8.26 O 18.11 -14.27 C:123 15.80 -9.34 C:42 14.58 -11.43 C:41 19.15 -10.73 C:145 20.30 -13.30 C:199 14.58 -10.03 C:204 18.34 -9.59 C:204 18.91 -13.15 C:160 17.00 -10.03 C:35 15.80 -12.13 C:47 18.34 -11.86 C:48 17.00 -11.43 1 11 2 2 11 1 16 3 -1 18 4 -1 5 12 2 6 13 2 7 14 2 8 12 1 8 15 2 9 12 1 9 16 1 10 13 1 10 17 1 11 14 1 13 15 1 17 14 -2 15 18 1 16 18 1 17 18 1', 'C15H18O3', 246.159, 'C', 'np97_1281_5', 4270, '', '', '1', 1, NULL, NULL),
(17133, 'Rivulalactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Chiloscyphanes', '[CH3:15][C@H:4]2[CH2:3][CH2:2][C@@H:1](O)[C@:10]13[CH2:9][CH2:8][C@H:6]([C:7](=O)O1)[C@:5]23[CH3:14]', 'C[C@H]2CC[C@@H](O)[C@]13CC[C@H](C(=O)O1)[C@]23C', '[CH3:11][C@H:33]2[CH2:24][CH2:30][C@@H:67](O)[C@:93]13[CH2:28][CH2:22][C@H:52]([C:178](=O)O1)[C@:52]23[CH3:17]', '15 17 C:15 15.27 -14.13 C:14 16.46 -13.44 O 20.38 -13.08 O 15.27 -8.67 C:3 14.08 -12.08 C:2 14.08 -10.71 C:8 18.56 -11.40 C:9 17.77 -10.28 O 17.77 -11.21 C:7 19.14 -12.49 C:4 15.27 -12.75 C:1 15.27 -10.03 C:6 17.77 -12.49 C:5 16.46 -12.08 C:10 16.46 -10.71 11 1 -1 14 2 -1 3 10 2 12 4 -1 5 6 1 5 11 1 6 12 1 7 8 1 7 13 1 8 15 1 9 10 1 15 9 -2 13 10 -2 11 14 1 12 15 1 13 14 1 14 15 1', '15 17 C 15.27 -14.13 C 16.46 -13.44 O 20.38 -13.08 O 15.27 -8.67 C 14.08 -12.08 C 14.08 -10.71 C 18.56 -11.40 C 17.77 -10.28 O 17.77 -11.21 C 19.14 -12.49 C 15.27 -12.75 C 15.27 -10.03 C 17.77 -12.49 C 16.46 -12.08 C 16.46 -10.71 11 1 -1 14 2 -1 3 10 2 12 4 -1 5 6 1 5 11 1 6 12 1 7 8 1 7 13 1 8 15 1 9 10 1 15 9 -2 13 10 -2 11 14 1 12 15 1 13 14 1 14 15 1', '15 17 C:11 15.27 -14.13 C:17 16.46 -13.44 O 20.38 -13.08 O 15.27 -8.67 C:24 14.08 -12.08 C:30 14.08 -10.71 C:22 18.56 -11.40 C:28 17.77 -10.28 O 17.77 -11.21 C:178 19.14 -12.49 C:33 15.27 -12.75 C:67 15.27 -10.03 C:52 17.77 -12.49 C:52 16.46 -12.08 C:93 16.46 -10.71 11 1 -1 14 2 -1 3 10 2 12 4 -1 5 6 1 5 11 1 6 12 1 7 8 1 7 13 1 8 15 1 9 10 1 15 9 -2 13 10 -2 11 14 1 12 15 1 13 14 1 14 15 1', 'C12H18O3', 210.127, 'C', 'np97_1281_6', 4270, '', '', '1', 1, NULL, NULL),
(17134, 'Tsugicoline E', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]12[CH2:10][C@@:11]([CH3:13])([CH3:12])[CH2:1][C@:2]1([H])[C@@:3]3([CH3:15])[C@H:4](O)[C@@:5]4(O)O[CH2:14][C@@:7](O)([C@H:8]2O)[CH:6]34', '[H][C@@]12C[C@@](C)(C)C[C@]1([H])[C@@]3(C)[C@H](O)[C@@]4(O)OC[C@@](O)([C@H]2O)C34', '[H][C@@:46]12[CH2:43][C@@:35]([CH3:33])([CH3:32])[CH2:43][C@:43]1([H])[C@@:36]3([CH3:19])[C@H:73](O)[C@@:108]4(O)O[CH2:73][C@@:80](O)([C@H:74]2O)[CH:56]34', '22 25 H 17.96 -13.43 H 17.96 -10.13 C:13 21.22 -10.76 C:12 21.22 -12.82 C:15 17.52 -9.11 O 16.72 -14.65 O 15.44 -8.25 O 15.44 -13.92 O 13.68 -9.33 C:14 14.10 -12.92 C:10 19.34 -12.92 C:1 19.34 -10.65 O 13.28 -11.79 C:8 16.72 -13.24 C:4 15.44 -9.65 C:6 15.44 -11.06 C:11 20.20 -11.79 C:9 17.96 -12.51 C:2 17.96 -11.06 C:7 15.44 -12.51 C:3 16.72 -10.35 C:5 14.10 -10.65 18 1 -2 19 2 -2 17 3 -1 17 4 -2 21 5 -1 14 6 -2 15 7 -1 20 8 -1 22 9 -1 10 13 1 10 20 1 11 17 1 11 18 1 12 17 1 12 19 1 13 22 1 14 18 1 14 20 1 15 21 1 15 22 1 16 20 1 16 21 1 16 22 1 18 19 1 19 21 1', '22 25 H 17.96 -13.43 H 17.96 -10.13 C 21.22 -10.76 C 21.22 -12.82 C 17.52 -9.11 O 16.72 -14.65 O 15.44 -8.25 O 15.44 -13.92 O 13.68 -9.33 C 14.10 -12.92 C 19.34 -12.92 C 19.34 -10.65 O 13.28 -11.79 C 16.72 -13.24 C 15.44 -9.65 C 15.44 -11.06 C 20.20 -11.79 C 17.96 -12.51 C 17.96 -11.06 C 15.44 -12.51 C 16.72 -10.35 C 14.10 -10.65 18 1 -2 19 2 -2 17 3 -1 17 4 -2 21 5 -1 14 6 -2 15 7 -1 20 8 -1 22 9 -1 10 13 1 10 20 1 11 17 1 11 18 1 12 17 1 12 19 1 13 22 1 14 18 1 14 20 1 15 21 1 15 22 1 16 20 1 16 21 1 16 22 1 18 19 1 19 21 1', '22 25 H 17.96 -13.43 H 17.96 -10.13 C:33 21.22 -10.76 C:32 21.22 -12.82 C:19 17.52 -9.11 O 16.72 -14.65 O 15.44 -8.25 O 15.44 -13.92 O 13.68 -9.33 C:73 14.10 -12.92 C:43 19.34 -12.92 C:43 19.34 -10.65 O 13.28 -11.79 C:74 16.72 -13.24 C:73 15.44 -9.65 C:56 15.44 -11.06 C:35 20.20 -11.79 C:46 17.96 -12.51 C:43 17.96 -11.06 C:80 15.44 -12.51 C:36 16.72 -10.35 C:108 14.10 -10.65 18 1 -2 19 2 -2 17 3 -1 17 4 -2 21 5 -1 14 6 -2 15 7 -1 20 8 -1 22 9 -1 10 13 1 10 20 1 11 17 1 11 18 1 12 17 1 12 19 1 13 22 1 14 18 1 14 20 1 15 21 1 15 22 1 16 20 1 16 21 1 16 22 1 18 19 1 19 21 1', 'C15H24O5', 284.173, 'D', 'np99_51_3', 4271, '', '10', '1', 1, NULL, NULL),
(17135, 'Tsugicoline E', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]12[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][C@:2]1([H])[C@@:3]3([CH3:15])[C@H:4](O[C:4001]([CH3:4002])=O)[C@@:5]4(O[C:5001]([CH3:5002])=O)O[CH2:14][C@@:7](O[C:7001]([CH3:7002])=O)([C@H:8]2O[C:8001]([CH3:8002])=O)[CH:6]34', '[H][C@@]12C[C@](C)(C)C[C@]1([H])[C@@]3(C)[C@H](OC(C)=O)[C@@]4(OC(C)=O)OC[C@@](OC(C)=O)([C@H]2OC(C)=O)C34', '[H][C@@:47]12[CH2:41][C@:38]([CH3:32])([CH3:33])[CH2:43][C@:43]1([H])[C@@:35]3([CH3:20])[C@H:77](O[C:171]([CH3:22])=O)[C@@:107]4(O[C:171]([CH3:21])=O)O[CH2:76][C@@:87](O[C:170]([CH3:21])=O)([C@H:71]2O[C:169]([CH3:21])=O)[CH:55]34', '34 37 H 18.84 -13.41 H 18.84 -10.06 C:8002 18.84 -16.73 C:4002 17.57 -6.14 C:7002 15.15 -15.99 C:5002 12.80 -7.70 C:12 22.13 -12.80 C:13 22.13 -10.73 C:15 18.44 -9.09 O 20.07 -14.65 O 18.78 -8.23 O 13.94 -13.89 O 12.31 -10.06 C:14 15.02 -12.90 C:10 20.26 -12.90 C:1 20.26 -10.62 O 14.20 -11.76 O 17.64 -14.60 O 16.36 -8.23 O 16.36 -13.89 O 14.60 -9.31 C:8001 18.84 -15.33 C:4001 17.57 -7.54 C:7001 15.15 -14.60 C:5001 13.24 -9.02 C:8 17.64 -13.22 C:4 16.36 -9.62 C:6 16.36 -11.03 C:11 21.11 -11.76 C:9 18.84 -12.48 C:2 18.84 -11.03 C:3 17.64 -10.32 C:7 16.36 -12.48 C:5 15.02 -10.62 30 1 -2 31 2 -2 3 22 1 4 23 1 5 24 1 6 25 1 29 7 -2 29 8 -1 32 9 -1 10 22 2 11 23 2 12 24 2 13 25 2 14 17 1 14 33 1 15 29 1 15 30 1 16 29 1 16 31 1 17 34 1 18 22 1 26 18 -2 19 23 1 27 19 -1 20 24 1 33 20 -1 21 25 1 34 21 -1 26 30 1 26 33 1 27 32 1 27 34 1 28 32 1 28 33 1 28 34 1 30 31 1 31 32 1', '34 37 H 18.84 -13.41 H 18.84 -10.06 C 18.84 -16.73 C 17.57 -6.14 C 15.15 -15.99 C 12.80 -7.70 C 22.13 -12.80 C 22.13 -10.73 C 18.44 -9.09 O 20.07 -14.65 O 18.78 -8.23 O 13.94 -13.89 O 12.31 -10.06 C 15.02 -12.90 C 20.26 -12.90 C 20.26 -10.62 O 14.20 -11.76 O 17.64 -14.60 O 16.36 -8.23 O 16.36 -13.89 O 14.60 -9.31 C 18.84 -15.33 C 17.57 -7.54 C 15.15 -14.60 C 13.24 -9.02 C 17.64 -13.22 C 16.36 -9.62 C 16.36 -11.03 C 21.11 -11.76 C 18.84 -12.48 C 18.84 -11.03 C 17.64 -10.32 C 16.36 -12.48 C 15.02 -10.62 30 1 -2 31 2 -2 3 22 1 4 23 1 5 24 1 6 25 1 29 7 -2 29 8 -1 32 9 -1 10 22 2 11 23 2 12 24 2 13 25 2 14 17 1 14 33 1 15 29 1 15 30 1 16 29 1 16 31 1 17 34 1 18 22 1 26 18 -2 19 23 1 27 19 -1 20 24 1 33 20 -1 21 25 1 34 21 -1 26 30 1 26 33 1 27 32 1 27 34 1 28 32 1 28 33 1 28 34 1 30 31 1 31 32 1', '34 37 H 18.84 -13.41 H 18.84 -10.06 C:21 18.84 -16.73 C:22 17.57 -6.14 C:21 15.15 -15.99 C:21 12.80 -7.70 C:32 22.13 -12.80 C:33 22.13 -10.73 C:20 18.44 -9.09 O 20.07 -14.65 O 18.78 -8.23 O 13.94 -13.89 O 12.31 -10.06 C:76 15.02 -12.90 C:41 20.26 -12.90 C:43 20.26 -10.62 O 14.20 -11.76 O 17.64 -14.60 O 16.36 -8.23 O 16.36 -13.89 O 14.60 -9.31 C:169 18.84 -15.33 C:171 17.57 -7.54 C:170 15.15 -14.60 C:171 13.24 -9.02 C:71 17.64 -13.22 C:77 16.36 -9.62 C:55 16.36 -11.03 C:38 21.11 -11.76 C:47 18.84 -12.48 C:43 18.84 -11.03 C:35 17.64 -10.32 C:87 16.36 -12.48 C:107 15.02 -10.62 30 1 -2 31 2 -2 3 22 1 4 23 1 5 24 1 6 25 1 29 7 -2 29 8 -1 32 9 -1 10 22 2 11 23 2 12 24 2 13 25 2 14 17 1 14 33 1 15 29 1 15 30 1 16 29 1 16 31 1 17 34 1 18 22 1 26 18 -2 19 23 1 27 19 -1 20 24 1 33 20 -1 21 25 1 34 21 -1 26 30 1 26 33 1 27 32 1 27 34 1 28 32 1 28 33 1 28 34 1 30 31 1 31 32 1', 'C23H32O9', 452.257, 'C', 'np99_51_4', 4271, '', '10', '1', 1, NULL, NULL),
(17137, '', '9α-Hydroxy-seco-ratiferolide-5α-O-angelate', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:7]1[CH2:8][C@@H:9](O)[C@H:10]([CH3:14])[C@@:1](O)([C:2](=O)[CH:3]=[CH:4][CH3:15])[C@H:5]2O[C:5001](=O)[C:5002]([CH3:52001])=[CH:5003][CH3:5004]', 'C=C1C(=O)O[C@@H]2C1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C=CC)[C@H]2OC(=O)C(C)=CC', '[CH2:124]=[C:138]1[C:169](=O)O[C@@H:78]2[CH:41]1[CH2:37][C@@H:71](O)[C@H:34]([CH3:13])[C@@:83](O)([C:197](=O)[CH:125]=[CH:146][CH3:19])[C@H:78]2O[C:167](=O)[C:126]([CH3:20])=[CH:141][CH3:16]', '27 28 C:13 21.34 -15.04 C:15 18.31 -6.01 C:5004 14.66 -16.47 C:52001 13.19 -13.08 C:14 18.87 -8.80 O 15.71 -9.31 O 16.46 -14.82 O 18.87 -16.83 O 21.23 -9.94 O 16.22 -10.61 C:4 17.44 -7.11 C:5003 13.72 -15.44 C:3 17.96 -8.41 C:8 20.44 -12.17 O 17.74 -14.60 O 15.93 -12.47 C:5002 14.14 -14.11 C:11 20.00 -14.60 C:2 17.09 -9.51 C:5001 15.51 -13.80 C:12 18.87 -15.44 C:10 18.87 -10.20 C:9 20.18 -10.81 C:7 19.57 -13.27 C:6 18.17 -13.27 C:5 17.30 -12.17 C:1 17.61 -10.81 1 18 2 2 11 1 3 12 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 23 9 -2 27 10 -1 11 13 2 12 17 2 13 19 1 14 23 1 14 24 1 15 21 1 25 15 -1 16 20 1 26 16 -2 17 20 1 18 21 1 18 24 1 27 19 -2 22 23 1 22 27 1 24 25 1 25 26 1 26 27 1', '27 28 C 21.34 -15.04 C 18.31 -6.01 C 14.66 -16.47 C 13.19 -13.08 C 18.87 -8.80 O 15.71 -9.31 O 16.46 -14.82 O 18.87 -16.83 O 21.23 -9.94 O 16.22 -10.61 C 17.44 -7.11 C 13.72 -15.44 C 17.96 -8.41 C 20.44 -12.17 O 17.74 -14.60 O 15.93 -12.47 C 14.14 -14.11 C 20.00 -14.60 C 17.09 -9.51 C 15.51 -13.80 C 18.87 -15.44 C 18.87 -10.20 C 20.18 -10.81 C 19.57 -13.27 C 18.17 -13.27 C 17.30 -12.17 C 17.61 -10.81 1 18 2 2 11 1 3 12 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 23 9 -2 27 10 -1 11 13 2 12 17 2 13 19 1 14 23 1 14 24 1 15 21 1 25 15 -1 16 20 1 26 16 -2 17 20 1 18 21 1 18 24 1 27 19 -2 22 23 1 22 27 1 24 25 1 25 26 1 26 27 1', '27 28 C:124 21.34 -15.04 C:19 18.31 -6.01 C:16 14.66 -16.47 C:20 13.19 -13.08 C:13 18.87 -8.80 O 15.71 -9.31 O 16.46 -14.82 O 18.87 -16.83 O 21.23 -9.94 O 16.22 -10.61 C:146 17.44 -7.11 C:141 13.72 -15.44 C:125 17.96 -8.41 C:37 20.44 -12.17 O 17.74 -14.60 O 15.93 -12.47 C:126 14.14 -14.11 C:138 20.00 -14.60 C:197 17.09 -9.51 C:167 15.51 -13.80 C:169 18.87 -15.44 C:34 18.87 -10.20 C:71 20.18 -10.81 C:41 19.57 -13.27 C:78 18.17 -13.27 C:78 17.30 -12.17 C:83 17.61 -10.81 1 18 2 2 11 1 3 12 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 23 9 -2 27 10 -1 11 13 2 12 17 2 13 19 1 14 23 1 14 24 1 15 21 1 25 15 -1 16 20 1 26 16 -2 17 20 1 18 21 1 18 24 1 27 19 -2 22 23 1 22 27 1 24 25 1 25 26 1 26 27 1', 'C20H26O7', 378.21, 'C', 'np99_1545_1', 4273, '', '', '1', 1, NULL, NULL),
(17138, '', '(1S,5S,6R,7R,8R,9S,10S)-5-Angeloyloxy-8,9-epoxy-1-hydroxy- 2-oxoxantha-3,11-dien-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]2[C:12](=O)O[C@H:6]3[C@H:5](O[C:5001](=O)[C:5002]([CH3:52001])=[CH:5003][CH3:5004])[C@:1](O)([C:2](=O)[CH:3]=[CH:4][CH3:15])[C@@H:10]([CH3:14])[C@@H:9]1O[C@@H:8]1[CH:7]23', 'C=C2C(=O)O[C@H]3[C@H](OC(=O)C(C)=CC)[C@](O)(C(=O)C=CC)[C@@H](C)[C@@H]1O[C@@H]1C23', '[CH2:126]=[C:136]2[C:168](=O)O[C@H:76]3[C@H:79](O[C:168](=O)[C:126]([CH3:20])=[CH:142][CH3:16])[C@:84](O)([C:199](=O)[CH:125]=[CH:147][CH3:19])[C@@H:40]([CH3:12])[C@@H:56]1O[C@@H:57]1[CH:42]23', '27 29 C:13 21.22 -15.03 C:15 18.19 -6.01 C:5004 14.54 -16.46 C:52001 13.07 -13.07 C:14 18.75 -8.80 O 16.34 -14.81 O 18.75 -16.82 O 15.59 -9.30 O 16.10 -10.60 C:4 17.32 -7.11 C:5003 13.60 -15.43 C:3 17.84 -8.41 O 17.62 -14.59 O 15.81 -12.46 O 21.38 -11.25 C:5002 14.02 -14.10 C:11 19.88 -14.59 C:5001 15.39 -13.79 C:12 18.75 -15.43 C:2 16.97 -9.50 C:10 18.75 -10.19 C:9 20.06 -10.80 C:6 18.05 -13.26 C:8 20.32 -12.16 C:5 17.18 -12.16 C:7 19.45 -13.26 C:1 17.49 -10.80 1 17 2 2 10 1 3 11 1 4 16 1 21 5 -1 6 18 2 7 19 2 8 20 2 27 9 -1 10 12 2 11 16 2 12 20 1 13 19 1 23 13 -1 14 18 1 25 14 -2 22 15 -2 24 15 -2 16 18 1 17 19 1 17 26 1 27 20 -2 21 22 1 21 27 1 22 24 1 23 25 1 23 26 1 24 26 1 25 27 1', '27 29 C 21.22 -15.03 C 18.19 -6.01 C 14.54 -16.46 C 13.07 -13.07 C 18.75 -8.80 O 16.34 -14.81 O 18.75 -16.82 O 15.59 -9.30 O 16.10 -10.60 C 17.32 -7.11 C 13.60 -15.43 C 17.84 -8.41 O 17.62 -14.59 O 15.81 -12.46 O 21.38 -11.25 C 14.02 -14.10 C 19.88 -14.59 C 15.39 -13.79 C 18.75 -15.43 C 16.97 -9.50 C 18.75 -10.19 C 20.06 -10.80 C 18.05 -13.26 C 20.32 -12.16 C 17.18 -12.16 C 19.45 -13.26 C 17.49 -10.80 1 17 2 2 10 1 3 11 1 4 16 1 21 5 -1 6 18 2 7 19 2 8 20 2 27 9 -1 10 12 2 11 16 2 12 20 1 13 19 1 23 13 -1 14 18 1 25 14 -2 22 15 -2 24 15 -2 16 18 1 17 19 1 17 26 1 27 20 -2 21 22 1 21 27 1 22 24 1 23 25 1 23 26 1 24 26 1 25 27 1', '27 29 C:126 21.22 -15.03 C:19 18.19 -6.01 C:16 14.54 -16.46 C:20 13.07 -13.07 C:12 18.75 -8.80 O 16.34 -14.81 O 18.75 -16.82 O 15.59 -9.30 O 16.10 -10.60 C:147 17.32 -7.11 C:142 13.60 -15.43 C:125 17.84 -8.41 O 17.62 -14.59 O 15.81 -12.46 O 21.38 -11.25 C:126 14.02 -14.10 C:136 19.88 -14.59 C:168 15.39 -13.79 C:168 18.75 -15.43 C:199 16.97 -9.50 C:40 18.75 -10.19 C:56 20.06 -10.80 C:76 18.05 -13.26 C:57 20.32 -12.16 C:79 17.18 -12.16 C:42 19.45 -13.26 C:84 17.49 -10.80 1 17 2 2 10 1 3 11 1 4 16 1 21 5 -1 6 18 2 7 19 2 8 20 2 27 9 -1 10 12 2 11 16 2 12 20 1 13 19 1 23 13 -1 14 18 1 25 14 -2 22 15 -2 24 15 -2 16 18 1 17 19 1 17 26 1 27 20 -2 21 22 1 21 27 1 22 24 1 23 25 1 23 26 1 24 26 1 25 27 1', 'C20H24O7', 376.21, 'C', 'np99_1545_2', 4273, '', '', '1', 1, NULL, NULL),
(17139, '', '(1S,5S,6R,7S,10S)-5-Angeloyloxy-1-hydroxy-2-oxoxantha- 3,11-dien-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:7]1[CH2:8][CH2:9][C@H:10]([CH3:14])[C@@:1](O)([C:2](=O)[CH:3]=[CH:4][CH3:15])[C@H:5]2O[C:5001](=O)[C:5002]([CH3:52001])=[CH:5003][CH3:5004]', 'C=C1C(=O)O[C@@H]2C1CC[C@H](C)[C@@](O)(C(=O)C=CC)[C@H]2OC(=O)C(C)=CC', '[CH2:123]=[C:138]1[C:169](=O)O[C@@H:78]2[CH:39]1[CH2:29][CH2:28][C@H:35]([CH3:15])[C@@:83](O)([C:199](=O)[CH:125]=[CH:146][CH3:19])[C@H:79]2O[C:168](=O)[C:126]([CH3:20])=[CH:141][CH3:16]', '26 27 C:13 21.32 -15.02 C:15 18.30 -6.01 C:5004 14.65 -16.45 C:52001 13.18 -13.07 C:14 18.86 -8.80 O 15.70 -9.30 O 16.45 -14.80 O 18.86 -16.81 O 16.21 -10.60 C:4 17.43 -7.11 C:5003 13.71 -15.42 C:3 17.95 -8.41 C:9 20.16 -10.80 C:8 20.42 -12.16 O 17.73 -14.58 O 15.92 -12.46 C:5002 14.13 -14.09 C:11 19.98 -14.58 C:2 17.08 -9.50 C:5001 15.50 -13.79 C:12 18.86 -15.42 C:10 18.86 -10.19 C:7 19.55 -13.26 C:6 18.16 -13.26 C:5 17.29 -12.16 C:1 17.60 -10.80 1 18 2 2 10 1 3 11 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 26 9 -1 10 12 2 11 17 2 12 19 1 13 14 1 13 22 1 14 23 1 15 21 1 24 15 -1 16 20 1 25 16 -2 17 20 1 18 21 1 18 23 1 26 19 -2 22 26 1 23 24 1 24 25 1 25 26 1', '26 27 C 21.32 -15.02 C 18.30 -6.01 C 14.65 -16.45 C 13.18 -13.07 C 18.86 -8.80 O 15.70 -9.30 O 16.45 -14.80 O 18.86 -16.81 O 16.21 -10.60 C 17.43 -7.11 C 13.71 -15.42 C 17.95 -8.41 C 20.16 -10.80 C 20.42 -12.16 O 17.73 -14.58 O 15.92 -12.46 C 14.13 -14.09 C 19.98 -14.58 C 17.08 -9.50 C 15.50 -13.79 C 18.86 -15.42 C 18.86 -10.19 C 19.55 -13.26 C 18.16 -13.26 C 17.29 -12.16 C 17.60 -10.80 1 18 2 2 10 1 3 11 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 26 9 -1 10 12 2 11 17 2 12 19 1 13 14 1 13 22 1 14 23 1 15 21 1 24 15 -1 16 20 1 25 16 -2 17 20 1 18 21 1 18 23 1 26 19 -2 22 26 1 23 24 1 24 25 1 25 26 1', '26 27 C:123 21.32 -15.02 C:19 18.30 -6.01 C:16 14.65 -16.45 C:20 13.18 -13.07 C:15 18.86 -8.80 O 15.70 -9.30 O 16.45 -14.80 O 18.86 -16.81 O 16.21 -10.60 C:146 17.43 -7.11 C:141 13.71 -15.42 C:125 17.95 -8.41 C:28 20.16 -10.80 C:29 20.42 -12.16 O 17.73 -14.58 O 15.92 -12.46 C:126 14.13 -14.09 C:138 19.98 -14.58 C:199 17.08 -9.50 C:168 15.50 -13.79 C:169 18.86 -15.42 C:35 18.86 -10.19 C:39 19.55 -13.26 C:78 18.16 -13.26 C:79 17.29 -12.16 C:83 17.60 -10.80 1 18 2 2 10 1 3 11 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 26 9 -1 10 12 2 11 17 2 12 19 1 13 14 1 13 22 1 14 23 1 15 21 1 24 15 -1 16 20 1 25 16 -2 17 20 1 18 21 1 18 23 1 26 19 -2 22 26 1 23 24 1 24 25 1 25 26 1', 'C20H26O6', 362.21, 'C', 'np99_1545_3', 4273, '', '', '1', 1, NULL, NULL),
(17140, '', '(1S,5S,6R,7R,8S,10S)-5-Angeloyloxy-1,8-dihydroxy-2- oxoxantha-3,11-dien-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:7]1[C@@H:8](O)[CH2:9][C@H:10]([CH3:14])[C@@:1](O)([C:2](=O)[CH:3]=[CH:4][CH3:15])[C@H:5]2O[C:5001](=O)[C:5002]([CH3:52001])=[CH:5003][CH3:5004]', 'C=C1C(=O)O[C@@H]2C1[C@@H](O)C[C@H](C)[C@@](O)(C(=O)C=CC)[C@H]2OC(=O)C(C)=CC', '[CH2:127]=[C:135]1[C:168](=O)O[C@@H:79]2[CH:45]1[C@@H:65](O)[CH2:38][C@H:34]([CH3:16])[C@@:84](O)([C:201](=O)[CH:126]=[CH:145][CH3:19])[C@H:79]2O[C:170](=O)[C:128]([CH3:21])=[CH:141][CH3:16]', '27 28 C:13 21.07 -15.03 C:15 18.03 -6.02 C:5004 14.38 -16.46 C:52001 12.91 -13.08 C:14 18.59 -8.81 O 15.43 -9.31 O 16.18 -14.81 O 18.59 -16.82 O 21.53 -12.47 O 15.94 -10.61 C:4 17.16 -7.12 C:5003 13.44 -15.43 C:3 17.68 -8.42 C:9 19.91 -10.81 O 17.46 -14.59 O 15.65 -12.47 C:5002 13.86 -14.10 C:11 19.73 -14.59 C:2 16.81 -9.51 C:5001 15.23 -13.80 C:12 18.59 -15.43 C:10 18.59 -10.20 C:8 20.17 -12.17 C:6 17.89 -13.27 C:7 19.29 -13.27 C:5 17.02 -12.17 C:1 17.33 -10.81 1 18 2 2 11 1 3 12 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 23 9 -2 27 10 -1 11 13 2 12 17 2 13 19 1 14 22 1 14 23 1 15 21 1 24 15 -1 16 20 1 26 16 -2 17 20 1 18 21 1 18 25 1 27 19 -2 22 27 1 23 25 1 24 25 1 24 26 1 26 27 1', '27 28 C 21.07 -15.03 C 18.03 -6.02 C 14.38 -16.46 C 12.91 -13.08 C 18.59 -8.81 O 15.43 -9.31 O 16.18 -14.81 O 18.59 -16.82 O 21.53 -12.47 O 15.94 -10.61 C 17.16 -7.12 C 13.44 -15.43 C 17.68 -8.42 C 19.91 -10.81 O 17.46 -14.59 O 15.65 -12.47 C 13.86 -14.10 C 19.73 -14.59 C 16.81 -9.51 C 15.23 -13.80 C 18.59 -15.43 C 18.59 -10.20 C 20.17 -12.17 C 17.89 -13.27 C 19.29 -13.27 C 17.02 -12.17 C 17.33 -10.81 1 18 2 2 11 1 3 12 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 23 9 -2 27 10 -1 11 13 2 12 17 2 13 19 1 14 22 1 14 23 1 15 21 1 24 15 -1 16 20 1 26 16 -2 17 20 1 18 21 1 18 25 1 27 19 -2 22 27 1 23 25 1 24 25 1 24 26 1 26 27 1', '27 28 C:127 21.07 -15.03 C:19 18.03 -6.02 C:16 14.38 -16.46 C:21 12.91 -13.08 C:16 18.59 -8.81 O 15.43 -9.31 O 16.18 -14.81 O 18.59 -16.82 O 21.53 -12.47 O 15.94 -10.61 C:145 17.16 -7.12 C:141 13.44 -15.43 C:126 17.68 -8.42 C:38 19.91 -10.81 O 17.46 -14.59 O 15.65 -12.47 C:128 13.86 -14.10 C:135 19.73 -14.59 C:201 16.81 -9.51 C:170 15.23 -13.80 C:168 18.59 -15.43 C:34 18.59 -10.20 C:65 20.17 -12.17 C:79 17.89 -13.27 C:45 19.29 -13.27 C:79 17.02 -12.17 C:84 17.33 -10.81 1 18 2 2 11 1 3 12 1 4 17 1 22 5 -1 6 19 2 7 20 2 8 21 2 23 9 -2 27 10 -1 11 13 2 12 17 2 13 19 1 14 22 1 14 23 1 15 21 1 24 15 -1 16 20 1 26 16 -2 17 20 1 18 21 1 18 25 1 27 19 -2 22 27 1 23 25 1 24 25 1 24 26 1 26 27 1', 'C20H26O7', 378.21, 'C', 'np99_1545_4', 4273, '', '', '1', 1, NULL, NULL),
(17141, '', '9α-Hydroxy-seco-ratiferolide-5α-O-(2-methylbutyrate)', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:7]1[CH2:8][C@@H:9](O)[C@H:10]([CH3:14])[C@@:1](O)([C:2](=O)[CH:3]=[CH:4][CH3:15])[C@H:5]2O[C:5001](=O)[CH:5002]([CH3:52001])[CH2:5003][CH3:5004]', 'C=C1C(=O)O[C@@H]2C1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C=CC)[C@H]2OC(=O)C(C)CC', '[CH2:124]=[C:138]1[C:169](=O)O[C@@H:77]2[CH:34]1[CH2:37][C@@H:71](O)[C@H:41]([CH3:13])[C@@:82](O)([C:197](=O)[CH:125]=[CH:146][CH3:18])[C@H:79]2O[C:176](=O)[CH:41]([CH3:16])[CH2:26][CH3:11]', '27 28 C:13 21.72 -15.02 C:15 18.69 -6.02 C:5004 12.73 -15.72 C:52001 13.57 -13.07 C:14 19.25 -8.80 O 16.09 -9.30 O 19.25 -16.81 O 16.84 -14.80 O 21.72 -9.99 O 16.60 -10.60 C:4 17.82 -7.12 C:3 18.34 -8.41 C:5003 14.10 -15.42 C:8 20.83 -12.16 O 18.12 -14.58 O 16.31 -12.46 C:11 20.39 -14.58 C:2 17.47 -9.50 C:12 19.25 -15.42 C:5001 15.89 -13.79 C:5002 14.52 -14.09 C:10 19.25 -10.19 C:9 20.57 -10.80 C:7 19.95 -13.26 C:6 18.55 -13.26 C:5 17.68 -12.16 C:1 17.99 -10.80 1 17 2 2 11 1 3 13 1 4 21 1 22 5 -1 6 18 2 7 19 2 8 20 2 23 9 -2 27 10 -1 11 12 2 12 18 1 13 21 1 14 23 1 14 24 1 15 19 1 25 15 -1 16 20 1 26 16 -2 17 19 1 17 24 1 27 18 -2 20 21 1 22 23 1 22 27 1 24 25 1 25 26 1 26 27 1', '27 28 C 21.72 -15.02 C 18.69 -6.02 C 12.73 -15.72 C 13.57 -13.07 C 19.25 -8.80 O 16.09 -9.30 O 19.25 -16.81 O 16.84 -14.80 O 21.72 -9.99 O 16.60 -10.60 C 17.82 -7.12 C 18.34 -8.41 C 14.10 -15.42 C 20.83 -12.16 O 18.12 -14.58 O 16.31 -12.46 C 20.39 -14.58 C 17.47 -9.50 C 19.25 -15.42 C 15.89 -13.79 C 14.52 -14.09 C 19.25 -10.19 C 20.57 -10.80 C 19.95 -13.26 C 18.55 -13.26 C 17.68 -12.16 C 17.99 -10.80 1 17 2 2 11 1 3 13 1 4 21 1 22 5 -1 6 18 2 7 19 2 8 20 2 23 9 -2 27 10 -1 11 12 2 12 18 1 13 21 1 14 23 1 14 24 1 15 19 1 25 15 -1 16 20 1 26 16 -2 17 19 1 17 24 1 27 18 -2 20 21 1 22 23 1 22 27 1 24 25 1 25 26 1 26 27 1', '27 28 C:124 21.72 -15.02 C:18 18.69 -6.02 C:11 12.73 -15.72 C:16 13.57 -13.07 C:13 19.25 -8.80 O 16.09 -9.30 O 19.25 -16.81 O 16.84 -14.80 O 21.72 -9.99 O 16.60 -10.60 C:146 17.82 -7.12 C:125 18.34 -8.41 C:26 14.10 -15.42 C:37 20.83 -12.16 O 18.12 -14.58 O 16.31 -12.46 C:138 20.39 -14.58 C:197 17.47 -9.50 C:169 19.25 -15.42 C:176 15.89 -13.79 C:41 14.52 -14.09 C:41 19.25 -10.19 C:71 20.57 -10.80 C:34 19.95 -13.26 C:77 18.55 -13.26 C:79 17.68 -12.16 C:82 17.99 -10.80 1 17 2 2 11 1 3 13 1 4 21 1 22 5 -1 6 18 2 7 19 2 8 20 2 23 9 -2 27 10 -1 11 12 2 12 18 1 13 21 1 14 23 1 14 24 1 15 19 1 25 15 -1 16 20 1 26 16 -2 17 19 1 17 24 1 27 18 -2 20 21 1 22 23 1 22 27 1 24 25 1 25 26 1 26 27 1', 'C20H28O7', 380.21, 'C', 'np99_1545_5', 4273, '', '', '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
(17142, '', '(1S,5S,6R,7S,9R,10S)-5-Methylbutanoyloxy-1,4,9-trihydroxy- 2-oxoxanth-11-en-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:7]1[CH2:8][C@@H:9](O)[C@H:10]([CH3:14])[C@@:1](O)([C:2](=O)[CH2:3][CH:4]([CH3:15])O)[C@H:5]2O[C:5001](=O)[CH:5002]([CH3:52001])[CH2:5003][CH3:5004]', 'C=C1C(=O)O[C@@H]2C1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)CC(C)O)[C@H]2OC(=O)C(C)CC', '[CH2:124]=[C:138]1[C:177](=O)O[C@@H:76]2[CH:34]1[CH2:38][C@@H:70](O)[C@H:42]([CH3:13])[C@@:83](O)([C:212](=O)[CH2:48][CH:64]([CH3:23])O)[C@H:78]2O[C:169](=O)[CH:41]([CH3:16])[CH2:27][CH3:11]', '28 29 C:13 21.72 -15.02 C:5004 12.73 -15.72 C:15 18.69 -6.02 C:52001 13.57 -13.07 C:14 19.25 -8.80 O 19.25 -16.81 O 16.84 -14.80 O 16.09 -9.30 O 16.43 -6.93 O 21.72 -9.99 O 16.60 -10.60 C:5003 14.10 -15.42 C:3 18.34 -8.41 C:8 20.83 -12.16 O 18.12 -14.58 O 16.31 -12.46 C:11 20.39 -14.58 C:12 19.25 -15.42 C:5001 15.89 -13.79 C:2 17.47 -9.50 C:4 17.82 -7.12 C:5002 14.52 -14.09 C:10 19.25 -10.19 C:9 20.57 -10.80 C:7 19.95 -13.26 C:6 18.55 -13.26 C:5 17.68 -12.16 C:1 17.99 -10.80 1 17 2 2 12 1 3 21 1 4 22 1 23 5 -1 6 18 2 7 19 2 8 20 2 9 21 1 24 10 -2 28 11 -1 12 22 1 13 20 1 13 21 1 14 24 1 14 25 1 15 18 1 26 15 -1 16 19 1 27 16 -2 17 18 1 17 25 1 19 22 1 28 20 -2 23 24 1 23 28 1 25 26 1 26 27 1 27 28 1', '28 29 C 21.72 -15.02 C 12.73 -15.72 C 18.69 -6.02 C 13.57 -13.07 C 19.25 -8.80 O 19.25 -16.81 O 16.84 -14.80 O 16.09 -9.30 O 16.43 -6.93 O 21.72 -9.99 O 16.60 -10.60 C 14.10 -15.42 C 18.34 -8.41 C 20.83 -12.16 O 18.12 -14.58 O 16.31 -12.46 C 20.39 -14.58 C 19.25 -15.42 C 15.89 -13.79 C 17.47 -9.50 C 17.82 -7.12 C 14.52 -14.09 C 19.25 -10.19 C 20.57 -10.80 C 19.95 -13.26 C 18.55 -13.26 C 17.68 -12.16 C 17.99 -10.80 1 17 2 2 12 1 3 21 1 4 22 1 23 5 -1 6 18 2 7 19 2 8 20 2 9 21 1 24 10 -2 28 11 -1 12 22 1 13 20 1 13 21 1 14 24 1 14 25 1 15 18 1 26 15 -1 16 19 1 27 16 -2 17 18 1 17 25 1 19 22 1 28 20 -2 23 24 1 23 28 1 25 26 1 26 27 1 27 28 1', '28 29 C:124 21.72 -15.02 C:11 12.73 -15.72 C:23 18.69 -6.02 C:16 13.57 -13.07 C:13 19.25 -8.80 O 19.25 -16.81 O 16.84 -14.80 O 16.09 -9.30 O 16.43 -6.93 O 21.72 -9.99 O 16.60 -10.60 C:27 14.10 -15.42 C:48 18.34 -8.41 C:38 20.83 -12.16 O 18.12 -14.58 O 16.31 -12.46 C:138 20.39 -14.58 C:177 19.25 -15.42 C:169 15.89 -13.79 C:212 17.47 -9.50 C:64 17.82 -7.12 C:41 14.52 -14.09 C:42 19.25 -10.19 C:70 20.57 -10.80 C:34 19.95 -13.26 C:76 18.55 -13.26 C:78 17.68 -12.16 C:83 17.99 -10.80 1 17 2 2 12 1 3 21 1 4 22 1 23 5 -1 6 18 2 7 19 2 8 20 2 9 21 1 24 10 -2 28 11 -1 12 22 1 13 20 1 13 21 1 14 24 1 14 25 1 15 18 1 26 15 -1 16 19 1 27 16 -2 17 18 1 17 25 1 19 22 1 28 20 -2 23 24 1 23 28 1 25 26 1 26 27 1 27 28 1', 'C20H30O8', 398.209, 'C', 'np99_1545_7', 4273, '', '', '1', 1, NULL, NULL),
(17143, '', '(1S,5S,6R,7S,10R)-1-Hydroxy-4-methoxy-5-methylbutanoyloxy- 2,9-dioxoxanth-11-en-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:7]1[CH2:8][C@@H:9](O)[C@H:10]([CH3:14])[C@@:1](O)([C:2](=O)[CH2:3][CH:4]([CH3:15])O[CH3:4001])[C@H:5]2O[C:5001](=O)[CH:5002]([CH3:52001])[CH2:5003][CH3:5004]', 'C=C1C(=O)O[C@@H]2C1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)CC(C)OC)[C@H]2OC(=O)C(C)CC', '[CH2:124]=[C:137]1[C:168](=O)O[C@@H:76]2[CH:36]1[CH2:44][C@@H:207](O)[C@H:49]([CH3:11])[C@@:82](O)([C:212](=O)[CH2:48][CH:73]([CH3:19])O[CH3:56])[C@H:76]2O[C:176](=O)[CH:41]([CH3:16])[CH2:27][CH3:99]', '29 30 C:13 21.72 -15.25 C:5004 12.73 -15.95 C:4001 15.90 -5.85 C:15 18.70 -6.24 C:52001 13.58 -13.30 C:14 19.26 -9.02 O 19.26 -17.04 O 16.85 -15.03 O 16.10 -9.52 O 21.72 -10.21 O 16.61 -10.82 C:5003 14.11 -15.65 C:3 18.35 -8.63 C:8 20.83 -12.38 O 16.44 -7.15 O 18.13 -14.81 O 16.32 -12.68 C:11 20.39 -14.81 C:12 19.26 -15.65 C:5001 15.90 -14.02 C:2 17.48 -9.72 C:4 17.83 -7.34 C:5002 14.53 -14.32 C:10 19.26 -10.41 C:9 20.57 -11.02 C:7 19.95 -13.49 C:6 18.56 -13.49 C:5 17.69 -12.38 C:1 18.00 -11.02 1 18 2 2 12 1 3 15 1 4 22 1 5 23 1 24 6 -1 7 19 2 8 20 2 9 21 2 25 10 -2 29 11 -1 12 23 1 13 21 1 13 22 1 14 25 1 14 26 1 15 22 1 16 19 1 27 16 -1 17 20 1 28 17 -2 18 19 1 18 26 1 20 23 1 29 21 -2 24 25 1 24 29 1 26 27 1 27 28 1 28 29 1', '29 30 C 21.72 -15.25 C 12.73 -15.95 C 15.90 -5.85 C 18.70 -6.24 C 13.58 -13.30 C 19.26 -9.02 O 19.26 -17.04 O 16.85 -15.03 O 16.10 -9.52 O 21.72 -10.21 O 16.61 -10.82 C 14.11 -15.65 C 18.35 -8.63 C 20.83 -12.38 O 16.44 -7.15 O 18.13 -14.81 O 16.32 -12.68 C 20.39 -14.81 C 19.26 -15.65 C 15.90 -14.02 C 17.48 -9.72 C 17.83 -7.34 C 14.53 -14.32 C 19.26 -10.41 C 20.57 -11.02 C 19.95 -13.49 C 18.56 -13.49 C 17.69 -12.38 C 18.00 -11.02 1 18 2 2 12 1 3 15 1 4 22 1 5 23 1 24 6 -1 7 19 2 8 20 2 9 21 2 25 10 -2 29 11 -1 12 23 1 13 21 1 13 22 1 14 25 1 14 26 1 15 22 1 16 19 1 27 16 -1 17 20 1 28 17 -2 18 19 1 18 26 1 20 23 1 29 21 -2 24 25 1 24 29 1 26 27 1 27 28 1 28 29 1', '29 30 C:124 21.72 -15.25 C:9 12.73 -15.95 C:56 15.90 -5.85 C:19 18.70 -6.24 C:16 13.58 -13.30 C:11 19.26 -9.02 O 19.26 -17.04 O 16.85 -15.03 O 16.10 -9.52 O 21.72 -10.21 O 16.61 -10.82 C:27 14.11 -15.65 C:48 18.35 -8.63 C:44 20.83 -12.38 O 16.44 -7.15 O 18.13 -14.81 O 16.32 -12.68 C:137 20.39 -14.81 C:168 19.26 -15.65 C:176 15.90 -14.02 C:212 17.48 -9.72 C:73 17.83 -7.34 C:41 14.53 -14.32 C:49 19.26 -10.41 C:207 20.57 -11.02 C:36 19.95 -13.49 C:76 18.56 -13.49 C:76 17.69 -12.38 C:82 18.00 -11.02 1 18 2 2 12 1 3 15 1 4 22 1 5 23 1 24 6 -1 7 19 2 8 20 2 9 21 2 25 10 -2 29 11 -1 12 23 1 13 21 1 13 22 1 14 25 1 14 26 1 15 22 1 16 19 1 27 16 -1 17 20 1 28 17 -2 18 19 1 18 26 1 20 23 1 29 21 -2 24 25 1 24 29 1 26 27 1 27 28 1 28 29 1', 'C21H32O8', 412.22, 'C', 'np99_1545_8', 4273, '', '', '1', 1, NULL, NULL),
(17144, '', '12-Acetoxy-5-hydroxynerolidol', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH2:1]=[CH:2][C@@:3]([CH3:15])(O)[CH2:4][C@@H:5](O)[CH:6]=[C:7]([CH3:14])[CH2:8][CH2:9][CH:10]=[C:11]([CH3:13])[CH2:12]O[C:12001]([CH3:12002])=O', 'C=C[C@@](C)(O)C[C@@H](O)C=C(C)CCC=C(C)COC(C)=O', '[CH2:111]=[CH:146][C@@:73]([CH3:14])(O)[CH2:47][C@@H:66](O)[CH:128]=[C:137]([CH3:16])[CH2:39][CH2:26][CH:129]=[C:130]([CH3:27])[CH2:70]O[C:171]([CH3:21])=O', '21 20 C:1 25.72 -11.06 C:12002 8.75 -11.06 C:13 13.57 -9.65 C:14 18.46 -9.65 C:15 24.00 -9.84 O 9.94 -13.16 O 20.87 -9.65 O 22.60 -9.84 C:2 24.51 -11.76 C:10 14.76 -11.75 C:6 19.66 -11.75 C:9 16.00 -11.06 C:8 17.26 -11.75 C:12 12.38 -11.75 C:4 22.09 -11.76 O 11.16 -11.06 C:12001 9.94 -11.76 C:11 13.57 -11.06 C:7 18.46 -11.06 C:5 20.87 -11.06 C:3 23.30 -11.06 1 9 2 2 17 1 3 18 1 4 19 1 21 5 -1 6 17 2 20 7 -2 21 8 -2 9 21 1 10 12 1 10 18 2 11 19 2 11 20 1 12 13 1 13 19 1 14 16 1 14 18 1 15 20 1 15 21 1 16 17 1', '21 20 C 25.72 -11.06 C 8.75 -11.06 C 13.57 -9.65 C 18.46 -9.65 C 24.00 -9.84 O 9.94 -13.16 O 20.87 -9.65 O 22.60 -9.84 C 24.51 -11.76 C 14.76 -11.75 C 19.66 -11.75 C 16.00 -11.06 C 17.26 -11.75 C 12.38 -11.75 C 22.09 -11.76 O 11.16 -11.06 C 9.94 -11.76 C 13.57 -11.06 C 18.46 -11.06 C 20.87 -11.06 C 23.30 -11.06 1 9 2 2 17 1 3 18 1 4 19 1 21 5 -1 6 17 2 20 7 -2 21 8 -2 9 21 1 10 12 1 10 18 2 11 19 2 11 20 1 12 13 1 13 19 1 14 16 1 14 18 1 15 20 1 15 21 1 16 17 1', '21 20 C:111 25.72 -11.06 C:21 8.75 -11.06 C:27 13.57 -9.65 C:16 18.46 -9.65 C:14 24.00 -9.84 O 9.94 -13.16 O 20.87 -9.65 O 22.60 -9.84 C:146 24.51 -11.76 C:129 14.76 -11.75 C:128 19.66 -11.75 C:26 16.00 -11.06 C:39 17.26 -11.75 C:70 12.38 -11.75 C:47 22.09 -11.76 O 11.16 -11.06 C:171 9.94 -11.76 C:130 13.57 -11.06 C:137 18.46 -11.06 C:66 20.87 -11.06 C:73 23.30 -11.06 1 9 2 2 17 1 3 18 1 4 19 1 21 5 -1 6 17 2 20 7 -2 21 8 -2 9 21 1 10 12 1 10 18 2 11 19 2 11 20 1 12 13 1 13 19 1 14 16 1 14 18 1 15 20 1 15 21 1 16 17 1', 'C17H28O4', 296.18, 'C', 'np99_1545_9', 4273, '', '', '1', 1, NULL, NULL),
(17145, '', '4-O-β-D-glucopyranosyl-11α,13-dihydro-8-epi-desacetylxanthiuminol', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[H][C@@:8]23[CH2:9][C@H:10]([CH3:14])[C:1]([CH:2](O)[CH2:3][CH:4]([CH3:15])O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)=[CH:5][CH2:6][C@:7]2([H])[C@H:11]([CH3:13])[C:12](=O)O3', '[H][C@@]23C[C@H](C)C(C(O)CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC[C@]2([H])[C@H](C)C(=O)O3', '[H][C@@:83]23[CH2:37][C@H:33]([CH3:21])[C:150]([CH:74](O)[CH2:44][CH:77]([CH3:22])O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)=[CH:125][CH2:23][C@:41]2([H])[C@H:42]([CH3:11])[C:179](=O)O3', '32 34 H 22.33 -13.14 H 20.22 -15.65 C:15 13.78 -11.72 C:14 20.08 -10.36 C:13 21.10 -17.57 O 24.15 -16.72 O 10.34 -10.48 O 17.82 -10.15 O 13.54 -5.29 O 10.94 -6.33 O 15.75 -7.03 C:5 18.44 -13.85 C:106 10.54 -9.09 C:6 19.36 -14.99 C:3 16.27 -12.08 C:9 21.39 -12.44 O 15.33 -9.79 O 12.94 -9.44 O 23.07 -14.36 C:12 23.01 -15.81 C:1 18.78 -12.44 C:4 15.13 -11.18 C:10 20.08 -11.81 C:11 21.61 -16.21 C:2 17.62 -11.54 C:103 13.34 -6.67 C:104 12.04 -7.19 C:102 14.44 -7.54 C:105 11.84 -8.57 C:101 14.24 -8.92 C:8 21.71 -13.85 C:7 20.81 -14.99 31 1 -2 32 2 -2 3 22 1 23 4 -1 24 5 -1 6 20 2 7 13 1 8 25 1 26 9 -2 27 10 -1 28 11 -1 12 14 1 12 21 2 29 13 -2 14 32 1 15 22 1 15 25 1 16 23 1 16 31 1 17 22 1 30 17 -2 18 29 1 18 30 1 19 20 1 19 31 1 20 24 1 21 23 1 21 25 1 24 32 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1', '32 34 H 22.33 -13.14 H 20.22 -15.65 C 13.78 -11.72 C 20.08 -10.36 C 21.10 -17.57 O 24.15 -16.72 O 10.34 -10.48 O 17.82 -10.15 O 13.54 -5.29 O 10.94 -6.33 O 15.75 -7.03 C 18.44 -13.85 C 10.54 -9.09 C 19.36 -14.99 C 16.27 -12.08 C 21.39 -12.44 O 15.33 -9.79 O 12.94 -9.44 O 23.07 -14.36 C 23.01 -15.81 C 18.78 -12.44 C 15.13 -11.18 C 20.08 -11.81 C 21.61 -16.21 C 17.62 -11.54 C 13.34 -6.67 C 12.04 -7.19 C 14.44 -7.54 C 11.84 -8.57 C 14.24 -8.92 C 21.71 -13.85 C 20.81 -14.99 31 1 -2 32 2 -2 3 22 1 23 4 -1 24 5 -1 6 20 2 7 13 1 8 25 1 26 9 -2 27 10 -1 28 11 -1 12 14 1 12 21 2 29 13 -2 14 32 1 15 22 1 15 25 1 16 23 1 16 31 1 17 22 1 30 17 -2 18 29 1 18 30 1 19 20 1 19 31 1 20 24 1 21 23 1 21 25 1 24 32 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1', '32 34 H 22.33 -13.14 H 20.22 -15.65 C:22 13.78 -11.72 C:21 20.08 -10.36 C:11 21.10 -17.57 O 24.15 -16.72 O 10.34 -10.48 O 17.82 -10.15 O 13.54 -5.29 O 10.94 -6.33 O 15.75 -7.03 C:125 18.44 -13.85 C:63 10.54 -9.09 C:23 19.36 -14.99 C:44 16.27 -12.08 C:37 21.39 -12.44 O 15.33 -9.79 O 12.94 -9.44 O 23.07 -14.36 C:179 23.01 -15.81 C:150 18.78 -12.44 C:77 15.13 -11.18 C:33 20.08 -11.81 C:42 21.61 -16.21 C:74 17.62 -11.54 C:78 13.34 -6.67 C:72 12.04 -7.19 C:75 14.44 -7.54 C:78 11.84 -8.57 C:104 14.24 -8.92 C:83 21.71 -13.85 C:41 20.81 -14.99 31 1 -2 32 2 -2 3 22 1 23 4 -1 24 5 -1 6 20 2 7 13 1 8 25 1 26 9 -2 27 10 -1 28 11 -1 12 14 1 12 21 2 29 13 -2 14 32 1 15 22 1 15 25 1 16 23 1 16 31 1 17 22 1 30 17 -2 18 29 1 18 30 1 19 20 1 19 31 1 20 24 1 21 23 1 21 25 1 24 32 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1', 'C21H34O9', 430.235, 'M', 'ph41_1357_1', 4274, '', '', '1', 1, NULL, NULL),
(17146, '', '2-O-β-D-glucopyranosyl-lla,l3-dihydro-8-epi-desacetylxanthiuminol', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[H][C@@:8]23[CH2:9][C@H:10]([CH3:14])[C:1]([CH:2]([CH2:3][CH:4]([CH3:15])O)O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)=[CH:5][CH2:6][C@:7]2([H])[C@H:11]([CH3:13])[C:12](=O)O3', '[H][C@@]23C[C@H](C)C(C(CC(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC[C@]2([H])[C@H](C)C(=O)O3', '[H][C@@:83]23[CH2:37][C@H:33]([CH3:21])[C:148]([CH:80]([CH2:44][CH:67]([CH3:23])O)O[C@@H:100]1O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]1O)=[CH:129][CH2:23][C@:41]2([H])[C@H:43]([CH3:11])[C:179](=O)O3', '32 34 H 20.59 -13.47 H 18.48 -15.98 C:15 12.04 -12.05 C:14 18.34 -10.69 C:13 19.36 -17.90 O 22.41 -17.05 O 12.97 -6.51 O 13.59 -10.12 O 19.07 -6.67 O 16.96 -4.94 O 18.68 -9.43 C:5 16.70 -14.18 C:106 14.27 -5.98 C:6 17.62 -15.32 C:3 14.53 -12.41 C:9 19.65 -12.77 O 16.08 -10.48 O 15.17 -8.23 O 21.33 -14.69 C:12 21.27 -16.14 C:1 17.04 -12.77 C:4 13.39 -11.51 C:10 18.34 -12.14 C:11 19.87 -16.54 C:103 17.77 -7.19 C:104 16.70 -6.32 C:102 17.57 -8.57 C:2 15.88 -11.87 C:105 15.37 -6.84 C:101 16.27 -9.10 C:8 19.97 -14.18 C:7 19.07 -15.32 31 1 -2 32 2 -2 3 22 1 23 4 -1 24 5 -1 6 20 2 7 13 1 8 22 1 25 9 -2 26 10 -1 27 11 -1 12 14 1 12 21 2 29 13 -2 14 32 1 15 22 1 15 28 1 16 23 1 16 31 1 17 28 1 30 17 -2 18 29 1 18 30 1 19 20 1 19 31 1 20 24 1 21 23 1 21 28 1 24 32 1 25 26 1 25 27 1 26 29 1 27 30 1 31 32 1', '32 34 H 20.59 -13.47 H 18.48 -15.98 C 12.04 -12.05 C 18.34 -10.69 C 19.36 -17.90 O 22.41 -17.05 O 12.97 -6.51 O 13.59 -10.12 O 19.07 -6.67 O 16.96 -4.94 O 18.68 -9.43 C 16.70 -14.18 C 14.27 -5.98 C 17.62 -15.32 C 14.53 -12.41 C 19.65 -12.77 O 16.08 -10.48 O 15.17 -8.23 O 21.33 -14.69 C 21.27 -16.14 C 17.04 -12.77 C 13.39 -11.51 C 18.34 -12.14 C 19.87 -16.54 C 17.77 -7.19 C 16.70 -6.32 C 17.57 -8.57 C 15.88 -11.87 C 15.37 -6.84 C 16.27 -9.10 C 19.97 -14.18 C 19.07 -15.32 31 1 -2 32 2 -2 3 22 1 23 4 -1 24 5 -1 6 20 2 7 13 1 8 22 1 25 9 -2 26 10 -1 27 11 -1 12 14 1 12 21 2 29 13 -2 14 32 1 15 22 1 15 28 1 16 23 1 16 31 1 17 28 1 30 17 -2 18 29 1 18 30 1 19 20 1 19 31 1 20 24 1 21 23 1 21 28 1 24 32 1 25 26 1 25 27 1 26 29 1 27 30 1 31 32 1', '32 34 H 20.59 -13.47 H 18.48 -15.98 C:23 12.04 -12.05 C:21 18.34 -10.69 C:11 19.36 -17.90 O 22.41 -17.05 O 12.97 -6.51 O 13.59 -10.12 O 19.07 -6.67 O 16.96 -4.94 O 18.68 -9.43 C:129 16.70 -14.18 C:63 14.27 -5.98 C:23 17.62 -15.32 C:44 14.53 -12.41 C:37 19.65 -12.77 O 16.08 -10.48 O 15.17 -8.23 O 21.33 -14.69 C:179 21.27 -16.14 C:148 17.04 -12.77 C:67 13.39 -11.51 C:33 18.34 -12.14 C:43 19.87 -16.54 C:78 17.77 -7.19 C:71 16.70 -6.32 C:75 17.57 -8.57 C:80 15.88 -11.87 C:78 15.37 -6.84 C:100 16.27 -9.10 C:83 19.97 -14.18 C:41 19.07 -15.32 31 1 -2 32 2 -2 3 22 1 23 4 -1 24 5 -1 6 20 2 7 13 1 8 22 1 25 9 -2 26 10 -1 27 11 -1 12 14 1 12 21 2 29 13 -2 14 32 1 15 22 1 15 28 1 16 23 1 16 31 1 17 28 1 30 17 -2 18 29 1 18 30 1 19 20 1 19 31 1 20 24 1 21 23 1 21 28 1 24 32 1 25 26 1 25 27 1 26 29 1 27 30 1 31 32 1', 'C21H34O9', 430.235, 'M', 'ph41_1357_2', 4274, '', '', '1', 1, NULL, NULL),
(17147, 'Isocomene', '', 'Terpenoids', 'Sesquiterpenoids', 'Isocomanes', '[CH3:13][C:3]2=[CH:2][C@@:1]1([CH3:12])[CH2:11][CH2:10][CH2:9][C:8]13[C@@H:7]([CH3:15])[CH2:6][CH2:5][C@:4]23[CH3:14]', 'CC2=C[C@@]1(C)CCCC13[C@@H](C)CC[C@]23C', '[CH3:14][C:138]2=[CH:137][C@@:57]1([CH3:24])[CH2:42][CH2:24][CH2:33][C:64]13[C@@H:33]([CH3:17])[CH2:36][CH2:42][C@:60]23[CH3:23]', '15 17 C:13 20.14 -11.84 C:15 14.36 -10.01 C:12 16.59 -13.95 C:14 19.24 -10.26 C:2 17.92 -12.97 C:10 14.43 -11.84 C:6 16.59 -8.88 C:11 15.25 -12.97 C:5 17.92 -9.31 C:9 15.25 -10.71 C:3 18.74 -11.84 C:7 15.76 -10.01 C:1 16.59 -12.54 C:4 17.92 -10.71 C:8 16.59 -11.14 1 11 1 12 2 -1 13 3 -2 14 4 -1 5 11 2 5 13 1 6 8 1 6 10 1 7 9 1 7 12 1 8 13 1 9 14 1 10 15 1 11 14 1 12 15 1 13 15 1 14 15 1', '15 17 C 20.14 -11.84 C 14.36 -10.01 C 16.59 -13.95 C 19.24 -10.26 C 17.92 -12.97 C 14.43 -11.84 C 16.59 -8.88 C 15.25 -12.97 C 17.92 -9.31 C 15.25 -10.71 C 18.74 -11.84 C 15.76 -10.01 C 16.59 -12.54 C 17.92 -10.71 C 16.59 -11.14 1 11 1 12 2 -1 13 3 -2 14 4 -1 5 11 2 5 13 1 6 8 1 6 10 1 7 9 1 7 12 1 8 13 1 9 14 1 10 15 1 11 14 1 12 15 1 13 15 1 14 15 1', '15 17 C:14 20.14 -11.84 C:17 14.36 -10.01 C:24 16.59 -13.95 C:23 19.24 -10.26 C:137 17.92 -12.97 C:24 14.43 -11.84 C:36 16.59 -8.88 C:42 15.25 -12.97 C:42 17.92 -9.31 C:33 15.25 -10.71 C:138 18.74 -11.84 C:33 15.76 -10.01 C:57 16.59 -12.54 C:60 17.92 -10.71 C:64 16.59 -11.14 1 11 1 12 2 -1 13 3 -2 14 4 -1 5 11 2 5 13 1 6 8 1 6 10 1 7 9 1 7 12 1 8 13 1 9 14 1 10 15 1 11 14 1 12 15 1 13 15 1 14 15 1', 'C15H24', 204.161, 'C', 'ph50_1057_1', 4275, '', '4', '1', 1, NULL, NULL),
(17148, '12-Acetoxyisocomene', '', 'Terpenoids', 'Sesquiterpenoids', 'Isocomanes', '[CH3:14002][C:14001](=O)O[CH2:14][C@:4]13[CH2:5][CH2:6][C@H:7]([CH3:15])[C:8]12[CH2:9][CH2:10][CH2:11][C@:1]2([CH3:12])[CH:2]=[C:3]3[CH3:13]', 'CC(=O)OC[C@]13CC[C@H](C)C12CCC[C@]2(C)C=C3C', '[CH3:21][C:171](=O)O[CH2:68][C@:63]13[CH2:32][CH2:34][C@H:40]([CH3:17])[C:65]12[CH2:32][CH2:24][CH2:43][C@:57]2([CH3:24])[CH:136]=[C:139]3[CH3:14]', '19 21 C:14002 20.22 -7.96 C:13 19.26 -12.75 C:15 13.49 -10.92 C:12 15.71 -14.87 O 21.01 -10.22 C:2 17.03 -13.89 C:10 13.56 -12.75 C:6 15.71 -9.79 C:11 14.38 -13.89 C:9 14.38 -11.62 C:5 17.03 -10.22 C:14 18.36 -11.17 O 18.63 -9.79 C:14001 19.95 -9.34 C:3 17.86 -12.75 C:7 14.89 -10.92 C:1 15.71 -13.45 C:4 17.03 -11.62 C:8 15.71 -12.05 1 14 1 2 15 1 16 3 -1 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 9 17 1 10 19 1 11 18 1 12 13 1 18 12 -1 13 14 1 15 18 1 16 19 1 17 19 1 18 19 1', '19 21 C 20.22 -7.96 C 19.26 -12.75 C 13.49 -10.92 C 15.71 -14.87 O 21.01 -10.22 C 17.03 -13.89 C 13.56 -12.75 C 15.71 -9.79 C 14.38 -13.89 C 14.38 -11.62 C 17.03 -10.22 C 18.36 -11.17 O 18.63 -9.79 C 19.95 -9.34 C 17.86 -12.75 C 14.89 -10.92 C 15.71 -13.45 C 17.03 -11.62 C 15.71 -12.05 1 14 1 2 15 1 16 3 -1 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 9 17 1 10 19 1 11 18 1 12 13 1 18 12 -1 13 14 1 15 18 1 16 19 1 17 19 1 18 19 1', '19 21 C:21 20.22 -7.96 C:14 19.26 -12.75 C:17 13.49 -10.92 C:24 15.71 -14.87 O 21.01 -10.22 C:136 17.03 -13.89 C:24 13.56 -12.75 C:34 15.71 -9.79 C:43 14.38 -13.89 C:32 14.38 -11.62 C:32 17.03 -10.22 C:68 18.36 -11.17 O 18.63 -9.79 C:171 19.95 -9.34 C:139 17.86 -12.75 C:40 14.89 -10.92 C:57 15.71 -13.45 C:63 17.03 -11.62 C:65 15.71 -12.05 1 14 1 2 15 1 16 3 -1 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 9 17 1 10 19 1 11 18 1 12 13 1 18 12 -1 13 14 1 15 18 1 16 19 1 17 19 1 18 19 1', 'C17H26O2', 262.181, 'C', 'ph50_1057_2', 4275, '', '4', '1', 1, NULL, NULL),
(17149, '', 'Methylisocomen-12-oate', 'Terpenoids', 'Sesquiterpenoids', 'Isocomanes', '[CH3:14001]O[C:14](=O)[C@:4]13[CH2:5][CH2:6][C@H:7]([CH3:15])[C:8]12[CH2:9][CH2:10][CH2:11][C@:1]2([CH3:12])[CH:2]=[C:3]3[CH3:13]', 'COC(=O)[C@]13CC[C@H](C)C12CCC[C@]2(C)C=C3C', '[CH3:51]O[C:176](=O)[C@:74]13[CH2:35][CH2:33][C@H:40]([CH3:16])[C:69]12[CH2:33][CH2:24][CH2:42][C@:58]2([CH3:24])[CH:137]=[C:138]3[CH3:14]', '18 20 C:14001 20.50 -8.63 C:13 19.79 -12.05 C:15 14.02 -10.22 C:12 16.24 -14.17 O 19.94 -11.35 C:2 17.56 -13.19 C:10 14.09 -12.05 C:6 16.24 -9.09 C:11 14.91 -13.19 C:5 17.56 -9.52 C:9 14.91 -10.92 O 19.16 -9.09 C:3 18.39 -12.05 C:14 18.89 -10.47 C:7 15.42 -10.22 C:1 16.24 -12.75 C:4 17.56 -10.92 C:8 16.24 -11.35 1 12 1 2 13 1 15 3 -1 16 4 -2 5 14 2 6 13 2 6 16 1 7 9 1 7 11 1 8 10 1 8 15 1 9 16 1 10 17 1 11 18 1 12 14 1 13 17 1 17 14 -1 15 18 1 16 18 1 17 18 1', '18 20 C 20.50 -8.63 C 19.79 -12.05 C 14.02 -10.22 C 16.24 -14.17 O 19.94 -11.35 C 17.56 -13.19 C 14.09 -12.05 C 16.24 -9.09 C 14.91 -13.19 C 17.56 -9.52 C 14.91 -10.92 O 19.16 -9.09 C 18.39 -12.05 C 18.89 -10.47 C 15.42 -10.22 C 16.24 -12.75 C 17.56 -10.92 C 16.24 -11.35 1 12 1 2 13 1 15 3 -1 16 4 -2 5 14 2 6 13 2 6 16 1 7 9 1 7 11 1 8 10 1 8 15 1 9 16 1 10 17 1 11 18 1 12 14 1 13 17 1 17 14 -1 15 18 1 16 18 1 17 18 1', '18 20 C:51 20.50 -8.63 C:14 19.79 -12.05 C:16 14.02 -10.22 C:24 16.24 -14.17 O 19.94 -11.35 C:137 17.56 -13.19 C:24 14.09 -12.05 C:33 16.24 -9.09 C:42 14.91 -13.19 C:35 17.56 -9.52 C:33 14.91 -10.92 O 19.16 -9.09 C:138 18.39 -12.05 C:176 18.89 -10.47 C:40 15.42 -10.22 C:58 16.24 -12.75 C:74 17.56 -10.92 C:69 16.24 -11.35 1 12 1 2 13 1 15 3 -1 16 4 -2 5 14 2 6 13 2 6 16 1 7 9 1 7 11 1 8 10 1 8 15 1 9 16 1 10 17 1 11 18 1 12 14 1 13 17 1 17 14 -1 15 18 1 16 18 1 17 18 1', 'C16H24O2', 248.17, 'C', 'ph50_1057_3', 4275, '', '4', '1', 1, NULL, NULL),
(17150, '', '8-Acetoxymodhephene', 'Terpenoids', 'Sesquiterpenoids', 'Modhephanes', '[CH3:15002][C:15001](=O)O[CH2:15][C@@H:8]1[CH2:7][CH2:6][C@:5]23[CH2:11][CH2:10][CH2:9][C@:1]12[C:2]([CH3:14])=[CH:3][C@@:4]3([CH3:12])[CH3:13]', 'CC(=O)OC[C@@H]1CC[C@]23CCC[C@]12C(C)=C[C@@]3(C)C', '[CH3:21][C:171](=O)O[CH2:66][C@@H:48]1[CH2:32][CH2:34][C@:67]23[CH2:38][CH2:28][CH2:31][C@:73]12[C:140]([CH3:14])=[CH:137][C@@:46]3([CH3:27])[CH3:29]', '19 21 C:15002 20.97 -8.37 C:14 14.15 -10.27 C:12 14.88 -15.27 C:13 13.57 -14.83 O 18.65 -7.62 C:3 13.76 -12.74 C:10 14.88 -12.65 C:7 18.20 -12.74 C:11 15.12 -14.21 C:9 15.12 -11.27 C:6 17.35 -13.91 C:15 17.78 -10.27 O 19.15 -9.99 C:15001 19.59 -8.66 C:2 14.60 -11.58 C:8 17.35 -11.58 C:4 14.60 -13.91 C:5 15.98 -13.46 C:1 15.98 -12.02 1 14 1 2 15 1 17 3 -1 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 18 9 -2 19 10 -2 11 18 1 12 13 1 16 12 -2 13 14 1 15 19 1 16 19 1 17 18 1 18 19 1', '19 21 C 20.97 -8.37 C 14.15 -10.27 C 14.88 -15.27 C 13.57 -14.83 O 18.65 -7.62 C 13.76 -12.74 C 14.88 -12.65 C 18.20 -12.74 C 15.12 -14.21 C 15.12 -11.27 C 17.35 -13.91 C 17.78 -10.27 O 19.15 -9.99 C 19.59 -8.66 C 14.60 -11.58 C 17.35 -11.58 C 14.60 -13.91 C 15.98 -13.46 C 15.98 -12.02 1 14 1 2 15 1 17 3 -1 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 18 9 -2 19 10 -2 11 18 1 12 13 1 16 12 -2 13 14 1 15 19 1 16 19 1 17 18 1 18 19 1', '19 21 C:21 20.97 -8.37 C:14 14.15 -10.27 C:27 14.88 -15.27 C:29 13.57 -14.83 O 18.65 -7.62 C:137 13.76 -12.74 C:28 14.88 -12.65 C:32 18.20 -12.74 C:38 15.12 -14.21 C:31 15.12 -11.27 C:34 17.35 -13.91 C:66 17.78 -10.27 O 19.15 -9.99 C:171 19.59 -8.66 C:140 14.60 -11.58 C:48 17.35 -11.58 C:46 14.60 -13.91 C:67 15.98 -13.46 C:73 15.98 -12.02 1 14 1 2 15 1 17 3 -1 17 4 -2 5 14 2 6 15 2 6 17 1 7 9 1 7 10 1 8 11 1 8 16 1 18 9 -2 19 10 -2 11 18 1 12 13 1 16 12 -2 13 14 1 15 19 1 16 19 1 17 18 1 18 19 1', 'C17H26O2', 262.181, 'C', 'ph50_1057_4', 4275, '', '', '1', 1, NULL, NULL),
(17151, '', '5-Acetoxy-5,6-dihydro-6,14-dehydrocaryophyllene', 'Terpenoids', 'Sesquiterpenoids', 'Caryophyllanes', '[H][C@:9]12[CH2:10][C@@:11]([CH3:12])([CH3:13])[C@:1]1([H])[CH2:2][CH2:3][C:4](=[CH2:14])[CH:5](O[C:5001]([CH3:5002])=O)[CH2:6][CH2:7][C:8]2=[CH2:15]', '[H][C@]12C[C@@](C)(C)[C@]1([H])CCC(=C)C(OC(C)=O)CCC2=C', '[H][C@:44]12[CH2:37][C@@:34]([CH3:22])([CH3:30])[C@:55]1([H])[CH2:31][CH2:35][C:148](=[CH2:110])[CH:77](O[C:171]([CH3:22])=O)[CH2:33][CH2:31][C:150]2=[CH2:116]', '21 22 H 15.35 -13.66 H 15.35 -10.37 C:14 19.08 -7.85 C:15 16.62 -15.04 C:5002 22.12 -12.30 C:12 12.41 -11.56 C:13 14.10 -9.86 O 19.80 -13.03 C:7 17.91 -12.81 C:3 16.94 -9.22 C:6 17.91 -11.33 C:2 16.62 -10.58 C:10 13.86 -12.81 O 20.32 -10.67 C:5001 20.75 -12.00 C:4 18.37 -9.06 C:8 16.62 -13.56 C:5 18.95 -10.37 C:11 13.86 -11.33 C:9 15.35 -12.81 C:1 15.35 -11.33 20 1 -2 21 2 -1 3 16 2 4 17 2 5 15 1 19 6 -2 19 7 -1 8 15 2 9 11 1 9 17 1 10 12 1 10 16 1 11 18 1 12 21 1 13 19 1 13 20 1 14 15 1 14 18 1 16 18 1 17 20 1 19 21 1 20 21 1', '21 22 H 15.35 -13.66 H 15.35 -10.37 C 19.08 -7.85 C 16.62 -15.04 C 22.12 -12.30 C 12.41 -11.56 C 14.10 -9.86 O 19.80 -13.03 C 17.91 -12.81 C 16.94 -9.22 C 17.91 -11.33 C 16.62 -10.58 C 13.86 -12.81 O 20.32 -10.67 C 20.75 -12.00 C 18.37 -9.06 C 16.62 -13.56 C 18.95 -10.37 C 13.86 -11.33 C 15.35 -12.81 C 15.35 -11.33 20 1 -2 21 2 -1 3 16 2 4 17 2 5 15 1 19 6 -2 19 7 -1 8 15 2 9 11 1 9 17 1 10 12 1 10 16 1 11 18 1 12 21 1 13 19 1 13 20 1 14 15 1 14 18 1 16 18 1 17 20 1 19 21 1 20 21 1', '21 22 H 15.35 -13.66 H 15.35 -10.37 C:110 19.08 -7.85 C:116 16.62 -15.04 C:22 22.12 -12.30 C:22 12.41 -11.56 C:30 14.10 -9.86 O 19.80 -13.03 C:31 17.91 -12.81 C:35 16.94 -9.22 C:33 17.91 -11.33 C:31 16.62 -10.58 C:37 13.86 -12.81 O 20.32 -10.67 C:171 20.75 -12.00 C:148 18.37 -9.06 C:150 16.62 -13.56 C:77 18.95 -10.37 C:34 13.86 -11.33 C:44 15.35 -12.81 C:55 15.35 -11.33 20 1 -2 21 2 -1 3 16 2 4 17 2 5 15 1 19 6 -2 19 7 -1 8 15 2 9 11 1 9 17 1 10 12 1 10 16 1 11 18 1 12 21 1 13 19 1 13 20 1 14 15 1 14 18 1 16 18 1 17 20 1 19 21 1 20 21 1', 'C17H26O2', 262.197, 'C', 'ph50_1057_6', 4275, '', '9', '1', 1, NULL, NULL),
(17152, '', '11-Hydroperoxy-α-santal-9-ene', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH3:12][C:11]([CH3:13])([CH:10]=[CH:9][CH2:8][C@@:7]3([CH3:14])[C@H:4]1[CH2:3][CH:2]2[C@H:6]([CH2:5]1)[C:1]23[CH3:15])OO', 'CC(C)(C=CC[C@@]3(C)[C@H]1CC2[C@H](C1)C23C)OO', '[CH3:24][C:82]([CH3:24])([CH:135]=[CH:129][CH2:37][C@@:46]3([CH3:18])[C@H:39]1[CH2:31][CH:20]2[C@H:20]([CH2:31]1)[C:27]23[CH3:11])OO', '17 19 C:12 19.50 -10.41 C:13 20.65 -12.42 C:14 14.90 -13.08 C:15 16.03 -9.76 O 21.91 -11.58 C:9 17.19 -11.74 C:10 18.36 -12.51 C:8 16.03 -12.42 C:3 12.58 -11.74 C:5 13.41 -11.12 O 20.65 -10.97 C:4 13.73 -12.42 C:2 12.58 -10.41 C:6 13.73 -9.76 C:11 19.50 -11.74 C:7 14.90 -11.74 C:1 14.90 -10.41 1 15 1 2 15 1 16 3 -2 4 17 1 5 11 1 6 7 2 6 8 1 7 15 1 8 16 1 9 12 1 9 13 1 12 10 -1 14 10 -1 11 15 1 12 16 1 13 14 1 13 17 1 14 17 1 16 17 1', '17 19 C 19.50 -10.41 C 20.65 -12.42 C 14.90 -13.08 C 16.03 -9.76 O 21.91 -11.58 C 17.19 -11.74 C 18.36 -12.51 C 16.03 -12.42 C 12.58 -11.74 C 13.41 -11.12 O 20.65 -10.97 C 13.73 -12.42 C 12.58 -10.41 C 13.73 -9.76 C 19.50 -11.74 C 14.90 -11.74 C 14.90 -10.41 1 15 1 2 15 1 16 3 -2 4 17 1 5 11 1 6 7 2 6 8 1 7 15 1 8 16 1 9 12 1 9 13 1 12 10 -1 14 10 -1 11 15 1 12 16 1 13 14 1 13 17 1 14 17 1 16 17 1', '17 19 C:24 19.50 -10.41 C:24 20.65 -12.42 C:18 14.90 -13.08 C:11 16.03 -9.76 O 21.91 -11.58 C:129 17.19 -11.74 C:135 18.36 -12.51 C:37 16.03 -12.42 C:31 12.58 -11.74 C:31 13.41 -11.12 O 20.65 -10.97 C:39 13.73 -12.42 C:20 12.58 -10.41 C:20 13.73 -9.76 C:82 19.50 -11.74 C:46 14.90 -11.74 C:27 14.90 -10.41 1 15 1 2 15 1 16 3 -2 4 17 1 5 11 1 6 7 2 6 8 1 7 15 1 8 16 1 9 12 1 9 13 1 12 10 -1 14 10 -1 11 15 1 12 16 1 13 14 1 13 17 1 14 17 1 16 17 1', 'C15H24O2', 236.159, 'C', 'ph50_1213_1', 4276, '', '3', '1', 1, NULL, NULL),
(17153, '', '10-Hydroperoxy-α-santal-11-ene', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH2:12]=[C:11]([CH3:13])[CH:10]([CH2:9][CH2:8][C@@:7]3([CH3:14])[C@H:4]1[CH2:3][CH:2]2[C@H:6]([CH2:5]1)[C:1]23[CH3:15])OO', 'C=C(C)C(CC[C@@]3(C)[C@H]1CC2[C@H](C1)C23C)OO', '[CH2:115]=[C:144]([CH3:17])[CH:91]([CH2:26][CH2:30][C@@:46]3([CH3:17])[C@H:38]1[CH2:32][CH:20]2[C@H:20]([CH2:31]1)[C:27]23[CH3:11])OO', '17 19 C:12 20.16 -9.62 C:13 21.30 -11.62 C:14 15.56 -12.28 C:15 16.69 -8.97 O 17.85 -13.83 C:9 17.85 -10.94 C:8 16.69 -11.62 C:3 13.24 -10.94 C:5 14.07 -10.32 O 19.05 -13.11 C:11 20.16 -10.94 C:4 14.39 -11.62 C:10 19.05 -11.71 C:2 13.24 -9.62 C:6 14.39 -8.97 C:7 15.56 -10.94 C:1 15.56 -9.62 1 11 2 2 11 1 16 3 -2 4 17 1 5 10 1 6 7 1 6 13 1 7 16 1 8 12 1 8 14 1 12 9 -1 15 9 -1 10 13 1 11 13 1 12 16 1 14 15 1 14 17 1 15 17 1 16 17 1', '17 19 C 20.16 -9.62 C 21.30 -11.62 C 15.56 -12.28 C 16.69 -8.97 O 17.85 -13.83 C 17.85 -10.94 C 16.69 -11.62 C 13.24 -10.94 C 14.07 -10.32 O 19.05 -13.11 C 20.16 -10.94 C 14.39 -11.62 C 19.05 -11.71 C 13.24 -9.62 C 14.39 -8.97 C 15.56 -10.94 C 15.56 -9.62 1 11 2 2 11 1 16 3 -2 4 17 1 5 10 1 6 7 1 6 13 1 7 16 1 8 12 1 8 14 1 12 9 -1 15 9 -1 10 13 1 11 13 1 12 16 1 14 15 1 14 17 1 15 17 1 16 17 1', '17 19 C:115 20.16 -9.62 C:17 21.30 -11.62 C:17 15.56 -12.28 C:11 16.69 -8.97 O 17.85 -13.83 C:26 17.85 -10.94 C:30 16.69 -11.62 C:32 13.24 -10.94 C:31 14.07 -10.32 O 19.05 -13.11 C:144 20.16 -10.94 C:38 14.39 -11.62 C:91 19.05 -11.71 C:20 13.24 -9.62 C:20 14.39 -8.97 C:46 15.56 -10.94 C:27 15.56 -9.62 1 11 2 2 11 1 16 3 -2 4 17 1 5 10 1 6 7 1 6 13 1 7 16 1 8 12 1 8 14 1 12 9 -1 15 9 -1 10 13 1 11 13 1 12 16 1 14 15 1 14 17 1 15 17 1 16 17 1', 'C15H24O2', 236.159, 'C', 'ph50_1213_2', 4276, '', '3', '1', 1, NULL, NULL),
(17154, '', '10-Hydroperoxy-α-santal-11-ene', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH2:12]=[C:11]([CH3:13])[CH:10]([CH2:9][CH2:8][C@@:7]3([CH3:14])[C@H:4]1[CH2:3][CH:2]2[C@H:6]([CH2:5]1)[C:1]23[CH3:15])OO', 'C=C(C)C(CC[C@@]3(C)[C@H]1CC2[C@H](C1)C23C)OO', '[CH2:115]=[C:144]([CH3:17])[CH:91]([CH2:26][CH2:30][C@@:46]3([CH3:17])[C@H:38]1[CH2:32][CH:20]2[C@H:20]([CH2:31]1)[C:27]23[CH3:11])OO', '17 19 C:12 20.14 -9.67 C:13 21.28 -11.67 C:14 15.55 -12.33 C:15 16.69 -9.02 O 17.84 -13.86 C:9 17.84 -10.98 C:8 16.69 -11.67 C:3 13.23 -10.98 C:5 14.05 -10.38 O 19.04 -13.16 C:11 20.14 -10.98 C:4 14.37 -11.67 C:10 19.04 -11.76 C:2 13.23 -9.67 C:6 14.37 -9.02 C:7 15.55 -10.98 C:1 15.55 -9.67 1 11 2 2 11 1 16 3 -2 4 17 1 5 10 1 6 7 1 6 13 1 7 16 1 8 12 1 8 14 1 12 9 -1 15 9 -1 10 13 1 11 13 1 12 16 1 14 15 1 14 17 1 15 17 1 16 17 1', '17 19 C 20.14 -9.67 C 21.28 -11.67 C 15.55 -12.33 C 16.69 -9.02 O 17.84 -13.86 C 17.84 -10.98 C 16.69 -11.67 C 13.23 -10.98 C 14.05 -10.38 O 19.04 -13.16 C 20.14 -10.98 C 14.37 -11.67 C 19.04 -11.76 C 13.23 -9.67 C 14.37 -9.02 C 15.55 -10.98 C 15.55 -9.67 1 11 2 2 11 1 16 3 -2 4 17 1 5 10 1 6 7 1 6 13 1 7 16 1 8 12 1 8 14 1 12 9 -1 15 9 -1 10 13 1 11 13 1 12 16 1 14 15 1 14 17 1 15 17 1 16 17 1', '17 19 C:115 20.14 -9.67 C:17 21.28 -11.67 C:17 15.55 -12.33 C:11 16.69 -9.02 O 17.84 -13.86 C:26 17.84 -10.98 C:30 16.69 -11.67 C:32 13.23 -10.98 C:31 14.05 -10.38 O 19.04 -13.16 C:144 20.14 -10.98 C:38 14.37 -11.67 C:91 19.04 -11.76 C:20 13.23 -9.67 C:20 14.37 -9.02 C:46 15.55 -10.98 C:27 15.55 -9.67 1 11 2 2 11 1 16 3 -2 4 17 1 5 10 1 6 7 1 6 13 1 7 16 1 8 12 1 8 14 1 12 9 -1 15 9 -1 10 13 1 11 13 1 12 16 1 14 15 1 14 17 1 15 17 1 16 17 1', 'C15H24O2', 236.159, 'C+C', 'ph50_1213_3', 4276, '', '3', '1', 1, NULL, NULL),
(17155, 'α-santalene', 'α-Santal-10-ene', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH3:12][C:11]([CH3:13])=[CH:10][CH2:9][CH2:8][C@@:7]3([CH3:14])[C@H:4]1[CH2:3][CH:2]2[C@H:6]([CH2:5]1)[C:1]23[CH3:15]', 'CC(C)=CCC[C@@]3(C)[C@H]1CC2[C@H](C1)C23C', '[CH3:18][C:131]([CH3:26])=[CH:126][CH2:23][CH2:35][C@@:46]3([CH3:18])[C@H:38]1[CH2:32][CH:20]2[C@H:20]([CH2:31]1)[C:27]23[CH3:11]', '15 17 C:12 20.12 -10.42 C:13 21.26 -12.42 C:14 15.52 -13.08 C:15 16.67 -9.77 C:10 19.02 -12.51 C:9 17.82 -11.73 C:8 16.67 -12.42 C:3 13.19 -11.73 C:5 14.01 -11.13 C:11 20.12 -11.73 C:4 14.33 -12.42 C:2 13.19 -10.42 C:6 14.33 -9.77 C:7 15.52 -11.73 C:1 15.52 -10.42 1 10 1 2 10 1 14 3 -2 4 15 1 5 6 1 5 10 2 6 7 1 7 14 1 8 11 1 8 12 1 11 9 -1 13 9 -1 11 14 1 12 13 1 12 15 1 13 15 1 14 15 1', '15 17 C 20.12 -10.42 C 21.26 -12.42 C 15.52 -13.08 C 16.67 -9.77 C 19.02 -12.51 C 17.82 -11.73 C 16.67 -12.42 C 13.19 -11.73 C 14.01 -11.13 C 20.12 -11.73 C 14.33 -12.42 C 13.19 -10.42 C 14.33 -9.77 C 15.52 -11.73 C 15.52 -10.42 1 10 1 2 10 1 14 3 -2 4 15 1 5 6 1 5 10 2 6 7 1 7 14 1 8 11 1 8 12 1 11 9 -1 13 9 -1 11 14 1 12 13 1 12 15 1 13 15 1 14 15 1', '15 17 C:18 20.12 -10.42 C:26 21.26 -12.42 C:18 15.52 -13.08 C:11 16.67 -9.77 C:126 19.02 -12.51 C:23 17.82 -11.73 C:35 16.67 -12.42 C:32 13.19 -11.73 C:31 14.01 -11.13 C:131 20.12 -11.73 C:38 14.33 -12.42 C:20 13.19 -10.42 C:20 14.33 -9.77 C:46 15.52 -11.73 C:27 15.52 -10.42 1 10 1 2 10 1 14 3 -2 4 15 1 5 6 1 5 10 2 6 7 1 7 14 1 8 11 1 8 12 1 11 9 -1 13 9 -1 11 14 1 12 13 1 12 15 1 13 15 1 14 15 1', 'C15H24', 204.161, 'C', 'ph50_1213_4', 4276, '', '3', '1', 1, NULL, NULL),
(17156, 'α-photosantalol A', '11-Hydroxy-α-santal-9-ene', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH3:13][C:11]([CH3:12])(O)[CH:10]=[CH:9][CH2:8][C@@:7]3([CH3:14])[C@@H:4]1[CH2:5][C@H:6]2[CH:2]([CH2:3]1)[C:1]23[CH3:15]', 'CC(C)(O)C=CC[C@@]3(C)[C@@H]1C[C@H]2C(C1)C23C', '[CH3:30][C:71]([CH3:30])(O)[CH:140]=[CH:124][CH2:37][C@@:46]3([CH3:17])[C@@H:38]1[CH2:31][C@H:20]2[CH:20]([CH2:31]1)[C:27]23[CH3:11]', '16 18 C:13 21.27 -12.42 C:12 20.12 -10.41 C:14 15.52 -13.08 C:15 16.65 -9.76 O 21.27 -10.97 C:9 17.81 -11.74 C:10 18.98 -12.51 C:8 16.65 -12.42 C:5 14.03 -11.12 C:3 13.20 -11.74 C:4 14.35 -12.42 C:6 14.35 -9.76 C:2 13.20 -10.41 C:11 20.12 -11.74 C:7 15.52 -11.74 C:1 15.52 -10.41 1 14 1 2 14 1 15 3 -2 4 16 1 5 14 1 6 7 2 6 8 1 7 14 1 8 15 1 11 9 -1 12 9 -1 10 11 1 10 13 1 11 15 1 12 13 1 12 16 1 13 16 1 15 16 1', '16 18 C 21.27 -12.42 C 20.12 -10.41 C 15.52 -13.08 C 16.65 -9.76 O 21.27 -10.97 C 17.81 -11.74 C 18.98 -12.51 C 16.65 -12.42 C 14.03 -11.12 C 13.20 -11.74 C 14.35 -12.42 C 14.35 -9.76 C 13.20 -10.41 C 20.12 -11.74 C 15.52 -11.74 C 15.52 -10.41 1 14 1 2 14 1 15 3 -2 4 16 1 5 14 1 6 7 2 6 8 1 7 14 1 8 15 1 11 9 -1 12 9 -1 10 11 1 10 13 1 11 15 1 12 13 1 12 16 1 13 16 1 15 16 1', '16 18 C:30 21.27 -12.42 C:30 20.12 -10.41 C:17 15.52 -13.08 C:11 16.65 -9.76 O 21.27 -10.97 C:124 17.81 -11.74 C:140 18.98 -12.51 C:37 16.65 -12.42 C:31 14.03 -11.12 C:31 13.20 -11.74 C:38 14.35 -12.42 C:20 14.35 -9.76 C:20 13.20 -10.41 C:71 20.12 -11.74 C:46 15.52 -11.74 C:27 15.52 -10.41 1 14 1 2 14 1 15 3 -2 4 16 1 5 14 1 6 7 2 6 8 1 7 14 1 8 15 1 11 9 -1 12 9 -1 10 11 1 10 13 1 11 15 1 12 13 1 12 16 1 13 16 1 15 16 1', 'C15H24O', 220.16, 'C+C', 'ph50_1213_5', 4276, '', '3', '1', 1, NULL, NULL),
(17157, 'α-photosantolol B diastereoisomer', '10-Hydroxy-α-santal-11-ene', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH2:12]=[C:11]([CH3:13])[CH:10](O)[CH2:9][CH2:8][C@@:7]3([CH3:14])[C@@H:4]1[CH2:5][C@H:6]2[CH:2]([CH2:3]1)[C:1]23[CH3:15]', 'C=C(C)C(O)CC[C@@]3(C)[C@@H]1C[C@H]2C(C1)C23C', '[CH2:111]=[C:148]([CH3:17])[CH:77](O)[CH2:30][CH2:30][C@@:45]3([CH3:18])[C@@H:38]1[CH2:31][C@H:20]2[CH:20]([CH2:31]1)[C:27]23[CH3:11]', '16 18 C:12 20.15 -10.01 C:13 21.29 -12.01 C:14 15.55 -12.67 C:15 16.69 -9.36 O 19.05 -13.50 C:9 17.85 -11.32 C:8 16.69 -12.01 C:5 14.06 -10.71 C:3 13.24 -11.32 C:11 20.15 -11.32 C:10 19.05 -12.10 C:4 14.38 -12.01 C:6 14.38 -9.36 C:2 13.24 -10.01 C:7 15.55 -11.32 C:1 15.55 -10.01 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 1 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', '16 18 C 20.15 -10.01 C 21.29 -12.01 C 15.55 -12.67 C 16.69 -9.36 O 19.05 -13.50 C 17.85 -11.32 C 16.69 -12.01 C 14.06 -10.71 C 13.24 -11.32 C 20.15 -11.32 C 19.05 -12.10 C 14.38 -12.01 C 14.38 -9.36 C 13.24 -10.01 C 15.55 -11.32 C 15.55 -10.01 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 1 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', '16 18 C:111 20.15 -10.01 C:17 21.29 -12.01 C:18 15.55 -12.67 C:11 16.69 -9.36 O 19.05 -13.50 C:30 17.85 -11.32 C:30 16.69 -12.01 C:31 14.06 -10.71 C:31 13.24 -11.32 C:148 20.15 -11.32 C:77 19.05 -12.10 C:38 14.38 -12.01 C:20 14.38 -9.36 C:20 13.24 -10.01 C:45 15.55 -11.32 C:27 15.55 -10.01 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 1 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', 'C15H24O', 220.16, 'C', 'ph50_1213_6', 4276, '', '3', '1', 1, NULL, NULL),
(17158, '', '10-Hydroxy-α-santal-11-ene (α-photosantolol B diastereoisomer)', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH2:12]=[C:11]([CH3:13])[CH:10](O)[CH2:9][CH2:8][C@@:7]3([CH3:14])[C@@H:4]1[CH2:5][C@H:6]2[CH:2]([CH2:3]1)[C:1]23[CH3:15]', 'C=C(C)C(O)CC[C@@]3(C)[C@@H]1C[C@H]2C(C1)C23C', '[CH2:111]=[C:147]([CH3:17])[CH:77](O)[CH2:30][CH2:30][C@@:46]3([CH3:18])[C@@H:38]1[CH2:31][C@H:20]2[CH:20]([CH2:32]1)[C:27]23[CH3:11]', '16 18 C:12 20.15 -10.01 C:13 21.29 -12.01 C:14 15.56 -12.67 C:15 16.70 -9.36 O 19.05 -13.50 C:9 17.85 -11.32 C:8 16.70 -12.01 C:5 14.05 -10.72 C:3 13.23 -11.32 C:11 20.15 -11.32 C:10 19.05 -12.10 C:4 14.37 -12.01 C:6 14.37 -9.36 C:2 13.23 -10.01 C:7 15.56 -11.32 C:1 15.56 -10.01 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 1 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', '16 18 C 20.15 -10.01 C 21.29 -12.01 C 15.56 -12.67 C 16.70 -9.36 O 19.05 -13.50 C 17.85 -11.32 C 16.70 -12.01 C 14.05 -10.72 C 13.23 -11.32 C 20.15 -11.32 C 19.05 -12.10 C 14.37 -12.01 C 14.37 -9.36 C 13.23 -10.01 C 15.56 -11.32 C 15.56 -10.01 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 1 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', '16 18 C:111 20.15 -10.01 C:17 21.29 -12.01 C:18 15.56 -12.67 C:11 16.70 -9.36 O 19.05 -13.50 C:30 17.85 -11.32 C:30 16.70 -12.01 C:31 14.05 -10.72 C:32 13.23 -11.32 C:147 20.15 -11.32 C:77 19.05 -12.10 C:38 14.37 -12.01 C:20 14.37 -9.36 C:20 13.23 -10.01 C:46 15.56 -11.32 C:27 15.56 -10.01 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 1 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', 'C15H24O', 220.16, 'C+C', 'ph50_1213_7', 4276, '', '3', '1', 1, NULL, NULL),
(17159, '', 'α-Santal-11-ene-10-one', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH2:12]=[C:11]([CH3:13])[C:10](=O)[CH2:9][CH2:8][C@@:7]3([CH3:14])[C@@H:4]1[CH2:5][C@H:6]2[CH:2]([CH2:3]1)[C:1]23[CH3:15]', 'C=C(C)C(=O)CC[C@@]3(C)[C@@H]1C[C@H]2C(C1)C23C', '[CH2:124]=[C:145]([CH3:18])[C:203](=O)[CH2:33][CH2:29][C@@:46]3([CH3:17])[C@@H:38]1[CH2:31][C@H:20]2[CH:20]([CH2:32]1)[C:27]23[CH3:11]', '16 18 C:12 20.15 -10.02 C:13 21.30 -12.02 C:14 15.56 -12.67 C:15 16.71 -9.37 O 19.03 -13.51 C:9 17.85 -11.33 C:8 16.71 -12.02 C:5 14.05 -10.73 C:3 13.24 -11.33 C:11 20.15 -11.33 C:10 19.03 -12.11 C:4 14.37 -12.02 C:6 14.37 -9.37 C:2 13.24 -10.02 C:7 15.56 -11.33 C:1 15.56 -10.02 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 2 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', '16 18 C 20.15 -10.02 C 21.30 -12.02 C 15.56 -12.67 C 16.71 -9.37 O 19.03 -13.51 C 17.85 -11.33 C 16.71 -12.02 C 14.05 -10.73 C 13.24 -11.33 C 20.15 -11.33 C 19.03 -12.11 C 14.37 -12.02 C 14.37 -9.37 C 13.24 -10.02 C 15.56 -11.33 C 15.56 -10.02 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 2 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', '16 18 C:124 20.15 -10.02 C:18 21.30 -12.02 C:17 15.56 -12.67 C:11 16.71 -9.37 O 19.03 -13.51 C:33 17.85 -11.33 C:29 16.71 -12.02 C:31 14.05 -10.73 C:32 13.24 -11.33 C:145 20.15 -11.33 C:203 19.03 -12.11 C:38 14.37 -12.02 C:20 14.37 -9.37 C:20 13.24 -10.02 C:46 15.56 -11.33 C:27 15.56 -10.02 1 10 2 2 10 1 15 3 -2 4 16 1 5 11 2 6 7 1 6 11 1 7 15 1 12 8 -1 13 8 -1 9 12 1 9 14 1 10 11 1 12 15 1 13 14 1 13 16 1 14 16 1 15 16 1', 'C15H22O', 218.16, 'C', 'ph50_1213_8', 4276, '', '3', '1', 1, NULL, NULL),
(17160, 'Norecasantalic acid', '', 'Terpenoids', 'Sesquiterpenoids', 'Santalanes', '[CH3:14][C@:7]3([CH2:8][C:9](=O)O)[C@H:4]1[CH2:3][CH:2]2[C@H:6]([CH2:5]1)[C:1]23[CH3:15]', 'C[C@]3(CC(=O)O)[C@H]1CC2[C@H](C1)C23C', '[CH3:18][C@:46]3([CH2:39][C:178](=O)O)[C@H:39]1[CH2:32][CH:19]2[C@H:19]([CH2:31]1)[C:27]23[CH3:11]', '13 15 C:14 16.67 -13.07 C:15 17.81 -9.80 O 18.94 -10.35 O 20.11 -12.51 C:3 14.37 -11.74 C:5 15.17 -11.15 C:8 17.81 -12.42 C:9 18.94 -11.74 C:4 15.49 -12.42 C:2 14.37 -10.44 C:6 15.49 -9.80 C:7 16.67 -11.74 C:1 16.67 -10.44 12 1 -2 2 13 1 3 8 2 4 8 1 5 9 1 5 10 1 9 6 -1 11 6 -1 7 8 1 7 12 1 9 12 1 10 11 1 10 13 1 11 13 1 12 13 1', '13 15 C 16.67 -13.07 C 17.81 -9.80 O 18.94 -10.35 O 20.11 -12.51 C 14.37 -11.74 C 15.17 -11.15 C 17.81 -12.42 C 18.94 -11.74 C 15.49 -12.42 C 14.37 -10.44 C 15.49 -9.80 C 16.67 -11.74 C 16.67 -10.44 12 1 -2 2 13 1 3 8 2 4 8 1 5 9 1 5 10 1 9 6 -1 11 6 -1 7 8 1 7 12 1 9 12 1 10 11 1 10 13 1 11 13 1 12 13 1', '13 15 C:18 16.67 -13.07 C:11 17.81 -9.80 O 18.94 -10.35 O 20.11 -12.51 C:32 14.37 -11.74 C:31 15.17 -11.15 C:39 17.81 -12.42 C:178 18.94 -11.74 C:39 15.49 -12.42 C:19 14.37 -10.44 C:19 15.49 -9.80 C:46 16.67 -11.74 C:27 16.67 -10.44 12 1 -2 2 13 1 3 8 2 4 8 1 5 9 1 5 10 1 9 6 -1 11 6 -1 7 8 1 7 12 1 9 12 1 10 11 1 10 13 1 11 13 1 12 13 1', 'C11H16O2', 180.117, 'C', 'ph50_1213_9', 4276, '', '3', '1', 1, NULL, NULL),
(17161, '', '11-Hydroxy-isocampheren-9-ene', 'Terpenoids', 'Sesquiterpenoids', 'Isocampheranes', '[H][C@:6]12[CH2:1][CH2:2][C@:3]([CH3:15])([C@H:4](O)[CH2:5]1)[C@@:7]2([CH3:14])[CH2:8][CH:9]=[CH:10][C:11]([CH3:12])([CH3:13])O', '[H][C@]12CC[C@](C)([C@H](O)C1)[C@@]2(C)CC=CC(C)(C)O', '[H][C@:42]12[CH2:27][CH2:34][C@:50]([CH3:11])([C@H:80](O)[CH2:40]1)[C@@:49]2([CH3:17])[CH2:36][CH:125]=[CH:139][C:71]([CH3:30])([CH3:30])O', '18 19 H 19.56 -8.93 C:12 12.50 -12.00 C:13 13.71 -9.90 C:15 19.56 -13.93 C:14 17.14 -10.44 O 21.96 -12.53 O 12.50 -10.60 C:9 16.10 -11.30 C:10 14.92 -12.00 C:8 17.35 -11.96 C:1 18.42 -10.56 C:2 18.42 -11.85 C:5 20.76 -10.56 C:4 20.76 -11.85 C:11 13.71 -11.30 C:6 19.56 -9.90 C:3 19.56 -12.53 C:7 18.80 -11.21 16 1 -2 2 15 1 3 15 1 17 4 -2 18 5 -2 14 6 -1 7 15 1 8 9 2 8 10 1 9 15 1 18 10 -1 11 12 1 11 16 1 12 17 1 13 14 1 13 16 1 14 17 1 16 18 1 17 18 1', '18 19 H 19.56 -8.93 C 12.50 -12.00 C 13.71 -9.90 C 19.56 -13.93 C 17.14 -10.44 O 21.96 -12.53 O 12.50 -10.60 C 16.10 -11.30 C 14.92 -12.00 C 17.35 -11.96 C 18.42 -10.56 C 18.42 -11.85 C 20.76 -10.56 C 20.76 -11.85 C 13.71 -11.30 C 19.56 -9.90 C 19.56 -12.53 C 18.80 -11.21 16 1 -2 2 15 1 3 15 1 17 4 -2 18 5 -2 14 6 -1 7 15 1 8 9 2 8 10 1 9 15 1 18 10 -1 11 12 1 11 16 1 12 17 1 13 14 1 13 16 1 14 17 1 16 18 1 17 18 1', '18 19 H 19.56 -8.93 C:30 12.50 -12.00 C:30 13.71 -9.90 C:11 19.56 -13.93 C:17 17.14 -10.44 O 21.96 -12.53 O 12.50 -10.60 C:125 16.10 -11.30 C:139 14.92 -12.00 C:36 17.35 -11.96 C:27 18.42 -10.56 C:34 18.42 -11.85 C:40 20.76 -10.56 C:80 20.76 -11.85 C:71 13.71 -11.30 C:42 19.56 -9.90 C:50 19.56 -12.53 C:49 18.80 -11.21 16 1 -2 2 15 1 3 15 1 17 4 -2 18 5 -2 14 6 -1 7 15 1 8 9 2 8 10 1 9 15 1 18 10 -1 11 12 1 11 16 1 12 17 1 13 14 1 13 16 1 14 17 1 16 18 1 17 18 1', 'C15H26O2', 238.167, 'C', 'ph50_1213_10', 4276, '', '', '1', 1, NULL, NULL),
(17162, '', '10-Hydroxy-isocampheren-11-ene', 'Terpenoids', 'Sesquiterpenoids', 'Isocampheranes', '[H][C@:6]12[CH2:1][CH2:2][C@:3]([CH3:15])([C@H:4](O)[CH2:5]1)[C@@:7]2([CH3:14])[CH2:8][CH2:9][CH:10](O)[C:11](=[CH2:12])[CH3:13]', '[H][C@]12CC[C@](C)([C@H](O)C1)[C@@]2(C)CCC(O)C(=C)C', '[H][C@:42]12[CH2:27][CH2:34][C@:49]([CH3:11])([C@H:80](O)[CH2:40]1)[C@@:50]2([CH3:17])[CH2:29][CH2:31][CH:77](O)[C:148](=[CH2:111])[CH3:18]', '18 19 H 19.58 -8.93 C:12 12.51 -12.01 C:13 13.72 -9.91 C:15 19.58 -13.94 C:14 17.17 -10.46 O 14.95 -13.41 O 21.99 -12.54 C:9 16.12 -11.32 C:8 17.38 -11.97 C:1 18.44 -10.58 C:2 18.44 -11.86 C:5 20.79 -10.58 C:11 13.72 -11.32 C:10 14.95 -12.01 C:4 20.79 -11.86 C:6 19.58 -9.91 C:3 19.58 -12.54 C:7 18.82 -11.23 16 1 -2 2 13 2 3 13 1 17 4 -2 18 5 -2 6 14 1 15 7 -1 8 9 1 8 14 1 18 9 -1 10 11 1 10 16 1 11 17 1 12 15 1 12 16 1 13 14 1 15 17 1 16 18 1 17 18 1', '18 19 H 19.58 -8.93 C 12.51 -12.01 C 13.72 -9.91 C 19.58 -13.94 C 17.17 -10.46 O 14.95 -13.41 O 21.99 -12.54 C 16.12 -11.32 C 17.38 -11.97 C 18.44 -10.58 C 18.44 -11.86 C 20.79 -10.58 C 13.72 -11.32 C 14.95 -12.01 C 20.79 -11.86 C 19.58 -9.91 C 19.58 -12.54 C 18.82 -11.23 16 1 -2 2 13 2 3 13 1 17 4 -2 18 5 -2 6 14 1 15 7 -1 8 9 1 8 14 1 18 9 -1 10 11 1 10 16 1 11 17 1 12 15 1 12 16 1 13 14 1 15 17 1 16 18 1 17 18 1', '18 19 H 19.58 -8.93 C:111 12.51 -12.01 C:18 13.72 -9.91 C:11 19.58 -13.94 C:17 17.17 -10.46 O 14.95 -13.41 O 21.99 -12.54 C:31 16.12 -11.32 C:29 17.38 -11.97 C:27 18.44 -10.58 C:34 18.44 -11.86 C:40 20.79 -10.58 C:148 13.72 -11.32 C:77 14.95 -12.01 C:80 20.79 -11.86 C:42 19.58 -9.91 C:49 19.58 -12.54 C:50 18.82 -11.23 16 1 -2 2 13 2 3 13 1 17 4 -2 18 5 -2 6 14 1 15 7 -1 8 9 1 8 14 1 18 9 -1 10 11 1 10 16 1 11 17 1 12 15 1 12 16 1 13 14 1 15 17 1 16 18 1 17 18 1', 'C15H26O2', 238.167, 'C', 'ph50_1213_11', 4276, '', '', '1', 1, NULL, NULL),
(17163, '', 'Isocampheren-11-ene-10-one', 'Terpenoids', 'Sesquiterpenoids', 'Isocampheranes', '[H][C@:6]12[CH2:1][CH2:2][C@:3]([CH3:15])([C@H:4](O)[CH2:5]1)[C@@:7]2([CH3:14])[CH2:8][CH2:9][C:10](=O)[C:11](=[CH2:12])[CH3:13]', '[H][C@]12CC[C@](C)([C@H](O)C1)[C@@]2(C)CCC(=O)C(=C)C', '[H][C@:42]12[CH2:28][CH2:34][C@:49]([CH3:11])([C@H:80](O)[CH2:40]1)[C@@:50]2([CH3:17])[CH2:27][CH2:34][C:203](=O)[C:145](=[CH2:124])[CH3:18]', '18 19 H 19.58 -8.94 C:12 12.52 -12.02 C:13 13.73 -9.92 C:15 19.58 -13.95 C:14 17.18 -10.47 O 14.96 -13.42 O 22.00 -12.55 C:9 16.13 -11.33 C:1 18.45 -10.59 C:8 17.39 -11.98 C:2 18.45 -11.87 C:5 20.80 -10.59 C:11 13.73 -11.33 C:10 14.96 -12.02 C:4 20.80 -11.87 C:6 19.58 -9.92 C:3 19.58 -12.55 C:7 18.83 -11.24 16 1 -2 2 13 2 3 13 1 17 4 -2 18 5 -2 6 14 2 15 7 -1 8 10 1 8 14 1 9 11 1 9 16 1 18 10 -1 11 17 1 12 15 1 12 16 1 13 14 1 15 17 1 16 18 1 17 18 1', '18 19 H 19.58 -8.94 C 12.52 -12.02 C 13.73 -9.92 C 19.58 -13.95 C 17.18 -10.47 O 14.96 -13.42 O 22.00 -12.55 C 16.13 -11.33 C 18.45 -10.59 C 17.39 -11.98 C 18.45 -11.87 C 20.80 -10.59 C 13.73 -11.33 C 14.96 -12.02 C 20.80 -11.87 C 19.58 -9.92 C 19.58 -12.55 C 18.83 -11.24 16 1 -2 2 13 2 3 13 1 17 4 -2 18 5 -2 6 14 2 15 7 -1 8 10 1 8 14 1 9 11 1 9 16 1 18 10 -1 11 17 1 12 15 1 12 16 1 13 14 1 15 17 1 16 18 1 17 18 1', '18 19 H 19.58 -8.94 C:124 12.52 -12.02 C:18 13.73 -9.92 C:11 19.58 -13.95 C:17 17.18 -10.47 O 14.96 -13.42 O 22.00 -12.55 C:34 16.13 -11.33 C:28 18.45 -10.59 C:27 17.39 -11.98 C:34 18.45 -11.87 C:40 20.80 -10.59 C:145 13.73 -11.33 C:203 14.96 -12.02 C:80 20.80 -11.87 C:42 19.58 -9.92 C:49 19.58 -12.55 C:50 18.83 -11.24 16 1 -2 2 13 2 3 13 1 17 4 -2 18 5 -2 6 14 2 15 7 -1 8 10 1 8 14 1 9 11 1 9 16 1 18 10 -1 11 17 1 12 15 1 12 16 1 13 14 1 15 17 1 16 18 1 17 18 1', 'C15H24O2', 236.167, 'C', 'ph50_1213_12', 4276, '', '', '1', 1, NULL, NULL),
(17164, 'Picrotoxinin', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[CH2:10]=[C:8]([CH3:9])[C@H:4]1[C@@H:3]3O[C:15](=O)[C@H:5]1[C@@:6]4(O)[CH2:11][CH:12]2O[C:13]25[C:14](=O)O[C@@H:2]3[C@@:1]45[CH3:7]', 'C=C(C)[C@H]1[C@@H]3OC(=O)[C@H]1[C@@]4(O)CC2OC25C(=O)O[C@@H]3[C@@]45C', '[CH2:112]=[C:142]([CH3:23])[C@H:45]1[C@@H:83]3O[C:175](=O)[C@H:64]1[C@@:75]4(O)[CH2:43][CH:53]2O[C:50]25[C:177](=O)O[C@@H:81]3[C@@:66]45[CH3:11]', '21 25 C:10 14.61 -14.37 C:9 13.42 -12.35 C:7 18.45 -9.66 O 16.06 -14.78 O 20.28 -8.05 O 18.45 -13.73 C:11 19.72 -12.77 O 15.18 -11.92 O 17.62 -9.03 O 21.09 -10.44 C:8 14.61 -13.02 C:15 16.06 -13.46 C:14 19.30 -9.03 C:12 20.50 -11.68 C:3 16.14 -11.01 C:2 17.30 -10.34 C:4 16.14 -12.35 C:5 17.30 -13.02 C:1 18.45 -11.01 C:6 18.45 -12.35 C:13 19.72 -10.59 1 11 2 2 11 1 19 3 -1 4 12 2 5 13 2 20 6 -1 7 14 1 7 20 1 8 12 1 15 8 -2 9 13 1 16 9 -2 10 14 1 10 21 1 17 11 -1 18 12 -2 13 21 1 14 21 1 15 16 1 15 17 1 16 19 1 17 18 1 18 20 1 19 20 1 19 21 1', '21 25 C 14.61 -14.37 C 13.42 -12.35 C 18.45 -9.66 O 16.06 -14.78 O 20.28 -8.05 O 18.45 -13.73 C 19.72 -12.77 O 15.18 -11.92 O 17.62 -9.03 O 21.09 -10.44 C 14.61 -13.02 C 16.06 -13.46 C 19.30 -9.03 C 20.50 -11.68 C 16.14 -11.01 C 17.30 -10.34 C 16.14 -12.35 C 17.30 -13.02 C 18.45 -11.01 C 18.45 -12.35 C 19.72 -10.59 1 11 2 2 11 1 19 3 -1 4 12 2 5 13 2 20 6 -1 7 14 1 7 20 1 8 12 1 15 8 -2 9 13 1 16 9 -2 10 14 1 10 21 1 17 11 -1 18 12 -2 13 21 1 14 21 1 15 16 1 15 17 1 16 19 1 17 18 1 18 20 1 19 20 1 19 21 1', '21 25 C:112 14.61 -14.37 C:23 13.42 -12.35 C:11 18.45 -9.66 O 16.06 -14.78 O 20.28 -8.05 O 18.45 -13.73 C:43 19.72 -12.77 O 15.18 -11.92 O 17.62 -9.03 O 21.09 -10.44 C:142 14.61 -13.02 C:175 16.06 -13.46 C:177 19.30 -9.03 C:53 20.50 -11.68 C:83 16.14 -11.01 C:81 17.30 -10.34 C:45 16.14 -12.35 C:64 17.30 -13.02 C:66 18.45 -11.01 C:75 18.45 -12.35 C:50 19.72 -10.59 1 11 2 2 11 1 19 3 -1 4 12 2 5 13 2 20 6 -1 7 14 1 7 20 1 8 12 1 15 8 -2 9 13 1 16 9 -2 10 14 1 10 21 1 17 11 -1 18 12 -2 13 21 1 14 21 1 15 16 1 15 17 1 16 19 1 17 18 1 18 20 1 19 20 1 19 21 1', 'C15H16O6', 292.157, 'C', 'ph50_1365_1', 4277, '', '', '1', 1, NULL, NULL),
(17165, 'Methyl picrotoxate', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[CH2:10]=[C:8]([CH3:9])[C@H:4]1[CH:3]2O[CH:12]3[CH2:11][C@:6](O)([C@@H:5]1[C:15](=O)O[CH3:15001])[C@:1]4([CH3:7])[C@H:2]2O[C:14](=O)[C@:13]34O', 'C=C(C)[C@H]1C2OC3C[C@](O)([C@@H]1C(=O)OC)[C@]4(C)[C@H]2OC(=O)[C@]34O', '[CH2:113]=[C:142]([CH3:22])[C@H:47]1[CH:80]2O[CH:73]3[CH2:43][C@:86](O)([C@@H:48]1[C:173](=O)O[CH3:52])[C@:58]4([CH3:10])[C@H:82]2O[C:176](=O)[C@:80]34O', '23 26 C:10 14.71 -13.45 C:15001 18.47 -15.50 C:9 13.58 -11.53 C:7 18.39 -8.96 O 16.15 -14.17 O 20.13 -7.40 O 18.39 -12.84 O 20.89 -9.41 C:11 19.63 -11.93 O 18.47 -14.17 O 17.60 -8.34 O 17.50 -10.88 C:8 14.71 -12.16 C:15 17.30 -13.51 C:14 19.21 -8.34 C:12 20.34 -10.88 C:3 16.15 -10.25 C:2 17.30 -9.56 C:4 16.15 -11.53 C:5 17.30 -12.16 C:1 18.39 -10.25 C:6 18.39 -11.53 C:13 19.63 -9.83 1 13 2 2 10 1 3 13 1 21 4 -1 5 14 2 6 15 2 22 7 -1 23 8 -1 9 16 1 9 22 1 10 14 1 11 15 1 18 11 -2 12 16 1 12 17 1 19 13 -1 20 14 -2 15 23 1 16 23 1 17 18 1 17 19 1 18 21 1 19 20 1 20 22 1 21 22 1 21 23 1', '23 26 C 14.71 -13.45 C 18.47 -15.50 C 13.58 -11.53 C 18.39 -8.96 O 16.15 -14.17 O 20.13 -7.40 O 18.39 -12.84 O 20.89 -9.41 C 19.63 -11.93 O 18.47 -14.17 O 17.60 -8.34 O 17.50 -10.88 C 14.71 -12.16 C 17.30 -13.51 C 19.21 -8.34 C 20.34 -10.88 C 16.15 -10.25 C 17.30 -9.56 C 16.15 -11.53 C 17.30 -12.16 C 18.39 -10.25 C 18.39 -11.53 C 19.63 -9.83 1 13 2 2 10 1 3 13 1 21 4 -1 5 14 2 6 15 2 22 7 -1 23 8 -1 9 16 1 9 22 1 10 14 1 11 15 1 18 11 -2 12 16 1 12 17 1 19 13 -1 20 14 -2 15 23 1 16 23 1 17 18 1 17 19 1 18 21 1 19 20 1 20 22 1 21 22 1 21 23 1', '23 26 C:113 14.71 -13.45 C:52 18.47 -15.50 C:22 13.58 -11.53 C:10 18.39 -8.96 O 16.15 -14.17 O 20.13 -7.40 O 18.39 -12.84 O 20.89 -9.41 C:43 19.63 -11.93 O 18.47 -14.17 O 17.60 -8.34 O 17.50 -10.88 C:142 14.71 -12.16 C:173 17.30 -13.51 C:176 19.21 -8.34 C:73 20.34 -10.88 C:80 16.15 -10.25 C:82 17.30 -9.56 C:47 16.15 -11.53 C:48 17.30 -12.16 C:58 18.39 -10.25 C:86 18.39 -11.53 C:80 19.63 -9.83 1 13 2 2 10 1 3 13 1 21 4 -1 5 14 2 6 15 2 22 7 -1 23 8 -1 9 16 1 9 22 1 10 14 1 11 15 1 18 11 -2 12 16 1 12 17 1 19 13 -1 20 14 -2 15 23 1 16 23 1 17 18 1 17 19 1 18 21 1 19 20 1 20 22 1 21 22 1 21 23 1', 'C16H20O7', 324.167, 'C', 'ph50_1365_2', 4277, '', '', '1', 1, NULL, NULL);
