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
(18380, '12-Ethoxynimbolinin D', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@:9]35[CH2:11][C@H:12](O[CH2:12001][CH3:12002])O[C@H:15]2[CH2:16][C@@H:17]([c:20]1[cH:22][cH:23]o[cH:21]1)[C:13]([CH3:18])=[C:14]2[C@:8]3([CH3:30])[C@H:7](O)[C@@H:6]6O[CH2:28][C@:4]7([CH3:29])[C@H:3](O)[CH2:2][C@H:1](O[C:1001](=O)[c:1002]4[cH:1007][cH:1006][cH:1005][cH:1004][cH:1003]4)[C@@:10]5([CH3:19])[C@@:5]67[H]', '[H][C@]35C[C@H](OCC)O[C@H]2C[C@@H](c1ccoc1)C(C)=C2[C@]3(C)[C@H](O)[C@@H]6OC[C@]7(C)[C@H](O)C[C@H](OC(=O)c4ccccc4)[C@@]5(C)[C@@]67[H]', '[H][C@:37]35[CH2:33][C@H:104](O[CH2:64][CH3:15])O[C@H:82]2[CH2:38][C@@H:46]([c:129]1[cH:111][cH:143]o[cH:139]1)[C:139]([CH3:16])=[C:144]2[C@:46]3([CH3:21])[C@H:73](O)[C@@H:74]6O[CH2:78][C@:44]7([CH3:20])[C@H:71](O)[CH2:31][C@H:74](O[C:165](=O)[c:130]4[cH:130][cH:129][cH:134][cH:129][cH:130]4)[C@@:42]5([CH3:16])[C@@:37]67[H]', '45 51 H 15.60 -13.51 H 14.30 -15.70 C:12002 16.31 -6.42 C:18 19.23 -14.96 C:29 12.13 -16.64 C:30 16.86 -11.81 C:19 14.30 -11.76 O 10.62 -11.07 O 10.59 -15.44 O 18.03 -15.44 C:1005 11.82 -6.19 C:1006 13.04 -6.89 C:1004 10.59 -6.89 C:23 23.90 -13.22 C:1007 13.04 -8.30 C:1003 10.59 -8.30 C:22 22.78 -12.40 C:21 22.07 -14.54 C:12001 16.82 -7.74 C:28 13.70 -16.72 C:2 11.78 -13.22 C:16 19.93 -11.41 C:11 15.46 -11.10 O 15.92 -8.82 O 15.10 -16.72 O 13.04 -11.07 O 17.79 -10.25 O 23.46 -14.54 C:13 19.23 -13.51 C:1001 11.82 -10.37 C:14 18.10 -12.73 C:1002 11.82 -8.99 C:20 21.66 -13.22 C:3 11.78 -14.71 C:12 16.42 -10.11 C:15 18.54 -11.41 C:7 16.86 -14.71 C:1 13.04 -12.47 C:17 20.34 -12.73 C:6 15.60 -15.44 C:9 15.60 -12.47 C:4 13.04 -15.44 C:8 16.86 -13.22 C:5 14.30 -14.71 C:10 14.30 -13.22 41 1 -2 44 2 -2 3 19 1 4 29 1 42 5 -1 43 6 -1 45 7 -1 8 30 2 34 9 -2 37 10 -2 11 12 1 11 13 2 12 15 2 13 16 1 14 17 2 14 28 1 15 32 1 16 32 2 17 33 1 18 28 1 18 33 2 19 24 1 20 25 1 42 20 -2 21 34 1 21 38 1 22 36 1 22 39 1 23 35 1 23 41 1 35 24 -2 40 25 -2 26 30 1 38 26 -2 27 35 1 36 27 -1 29 31 2 29 39 1 30 32 1 31 36 1 31 43 1 39 33 -1 34 42 1 37 40 1 37 43 1 38 45 1 40 44 1 41 43 1 41 45 1 42 44 1 44 45 1', '45 51 H 15.60 -13.51 H 14.30 -15.70 C 16.31 -6.42 C 19.23 -14.96 C 12.13 -16.64 C 16.86 -11.81 C 14.30 -11.76 O 10.62 -11.07 O 10.59 -15.44 O 18.03 -15.44 C 11.82 -6.19 C 13.04 -6.89 C 10.59 -6.89 C 23.90 -13.22 C 13.04 -8.30 C 10.59 -8.30 C 22.78 -12.40 C 22.07 -14.54 C 16.82 -7.74 C 13.70 -16.72 C 11.78 -13.22 C 19.93 -11.41 C 15.46 -11.10 O 15.92 -8.82 O 15.10 -16.72 O 13.04 -11.07 O 17.79 -10.25 O 23.46 -14.54 C 19.23 -13.51 C 11.82 -10.37 C 18.10 -12.73 C 11.82 -8.99 C 21.66 -13.22 C 11.78 -14.71 C 16.42 -10.11 C 18.54 -11.41 C 16.86 -14.71 C 13.04 -12.47 C 20.34 -12.73 C 15.60 -15.44 C 15.60 -12.47 C 13.04 -15.44 C 16.86 -13.22 C 14.30 -14.71 C 14.30 -13.22 41 1 -2 44 2 -2 3 19 1 4 29 1 42 5 -1 43 6 -1 45 7 -1 8 30 2 34 9 -2 37 10 -2 11 12 1 11 13 2 12 15 2 13 16 1 14 17 2 14 28 1 15 32 1 16 32 2 17 33 1 18 28 1 18 33 2 19 24 1 20 25 1 42 20 -2 21 34 1 21 38 1 22 36 1 22 39 1 23 35 1 23 41 1 35 24 -2 40 25 -2 26 30 1 38 26 -2 27 35 1 36 27 -1 29 31 2 29 39 1 30 32 1 31 36 1 31 43 1 39 33 -1 34 42 1 37 40 1 37 43 1 38 45 1 40 44 1 41 43 1 41 45 1 42 44 1 44 45 1', '45 51 H 15.60 -13.51 H 14.30 -15.70 C:15 16.31 -6.42 C:16 19.23 -14.96 C:20 12.13 -16.64 C:21 16.86 -11.81 C:16 14.30 -11.76 O 10.62 -11.07 O 10.59 -15.44 O 18.03 -15.44 C:134 11.82 -6.19 C:129 13.04 -6.89 C:129 10.59 -6.89 C:143 23.90 -13.22 C:130 13.04 -8.30 C:130 10.59 -8.30 C:111 22.78 -12.40 C:139 22.07 -14.54 C:64 16.82 -7.74 C:78 13.70 -16.72 C:31 11.78 -13.22 C:38 19.93 -11.41 C:33 15.46 -11.10 O 15.92 -8.82 O 15.10 -16.72 O 13.04 -11.07 O 17.79 -10.25 O 23.46 -14.54 C:139 19.23 -13.51 C:165 11.82 -10.37 C:144 18.10 -12.73 C:130 11.82 -8.99 C:129 21.66 -13.22 C:71 11.78 -14.71 C:104 16.42 -10.11 C:82 18.54 -11.41 C:73 16.86 -14.71 C:74 13.04 -12.47 C:46 20.34 -12.73 C:74 15.60 -15.44 C:37 15.60 -12.47 C:44 13.04 -15.44 C:46 16.86 -13.22 C:37 14.30 -14.71 C:42 14.30 -13.22 41 1 -2 44 2 -2 3 19 1 4 29 1 42 5 -1 43 6 -1 45 7 -1 8 30 2 34 9 -2 37 10 -2 11 12 1 11 13 2 12 15 2 13 16 1 14 17 2 14 28 1 15 32 1 16 32 2 17 33 1 18 28 1 18 33 2 19 24 1 20 25 1 42 20 -2 21 34 1 21 38 1 22 36 1 22 39 1 23 35 1 23 41 1 35 24 -2 40 25 -2 26 30 1 38 26 -2 27 35 1 36 27 -1 29 31 2 29 39 1 30 32 1 31 36 1 31 43 1 39 33 -1 34 42 1 37 40 1 37 43 1 38 45 1 40 44 1 41 43 1 41 45 1 42 44 1 44 45 1', 'C35H44O8', 592.386, 'C', 'pm07_1298_5', 4628, '', '', '1', 47, NULL, NULL),
(18381, '2α-Hydroxy-3β-O-acetyllup-20(29)-en-28-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][C@@H:2](O)[C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)C[C@@H](O)[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:35][C@:41]3([CH3:16])[C@:51]([H])([CH2:21][CH2:26][C@:39]2([H])[C@@:50]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:19])[CH2:31][CH2:38][C@:57]1([C:179](=O)O)[CH2:33][CH2:30][C@:43]23[CH3:15])[C@@:39]4([CH3:18])[CH2:49][C@@H:66](O)[C@H:85](O[C:171]([CH3:21])=O)[C@@:40]5([CH3:18])[CH3:29]', '41 45 H 15.95 -15.45 H 19.72 -9.86 H 17.21 -13.27 H 20.98 -11.21 C:29 20.77 -6.35 C:30 18.93 -8.03 C:3002 9.83 -15.29 C:24 13.74 -16.50 C:23 15.53 -16.44 C:27 19.72 -13.78 C:26 18.46 -11.62 C:25 15.95 -11.62 O 11.03 -13.16 O 23.47 -12.99 O 24.68 -10.89 O 12.25 -12.33 C:21 22.72 -8.62 C:22 23.31 -9.92 C:12 18.46 -10.16 C:11 17.21 -10.89 C:6 17.21 -15.24 C:7 18.46 -14.52 C:15 20.98 -13.05 C:16 22.26 -12.33 C:1 14.70 -12.33 O 12.25 -15.24 C:20 20.33 -7.73 C:3001 11.03 -14.56 C:28 23.47 -11.59 C:2 13.45 -13.05 C:19 21.29 -8.78 C:3 13.45 -14.52 C:4 14.70 -15.24 C:5 15.95 -14.52 C:13 19.72 -10.89 C:9 17.21 -12.33 C:18 20.98 -10.16 C:14 19.72 -12.33 C:8 18.46 -13.05 C:10 15.95 -13.05 C:17 22.26 -10.89 34 1 -2 35 2 -1 36 3 -2 37 4 -2 5 27 2 6 27 1 7 28 1 33 8 -1 33 9 -2 38 10 -2 39 11 -1 40 12 -1 13 28 2 14 29 2 15 29 1 30 16 -2 17 18 1 17 31 1 18 41 1 19 20 1 19 35 1 20 36 1 21 22 1 21 34 1 22 39 1 23 24 1 23 38 1 24 41 1 25 30 1 25 40 1 26 28 1 32 26 -1 31 27 -2 41 29 -1 30 32 1 31 37 1 32 33 1 33 34 1 34 40 1 35 37 1 35 38 1 36 39 1 36 40 1 37 41 1 38 39 1', '41 45 H 15.95 -15.45 H 19.72 -9.86 H 17.21 -13.27 H 20.98 -11.21 C 20.77 -6.35 C 18.93 -8.03 C 9.83 -15.29 C 13.74 -16.50 C 15.53 -16.44 C 19.72 -13.78 C 18.46 -11.62 C 15.95 -11.62 O 11.03 -13.16 O 23.47 -12.99 O 24.68 -10.89 O 12.25 -12.33 C 22.72 -8.62 C 23.31 -9.92 C 18.46 -10.16 C 17.21 -10.89 C 17.21 -15.24 C 18.46 -14.52 C 20.98 -13.05 C 22.26 -12.33 C 14.70 -12.33 O 12.25 -15.24 C 20.33 -7.73 C 11.03 -14.56 C 23.47 -11.59 C 13.45 -13.05 C 21.29 -8.78 C 13.45 -14.52 C 14.70 -15.24 C 15.95 -14.52 C 19.72 -10.89 C 17.21 -12.33 C 20.98 -10.16 C 19.72 -12.33 C 18.46 -13.05 C 15.95 -13.05 C 22.26 -10.89 34 1 -2 35 2 -1 36 3 -2 37 4 -2 5 27 2 6 27 1 7 28 1 33 8 -1 33 9 -2 38 10 -2 39 11 -1 40 12 -1 13 28 2 14 29 2 15 29 1 30 16 -2 17 18 1 17 31 1 18 41 1 19 20 1 19 35 1 20 36 1 21 22 1 21 34 1 22 39 1 23 24 1 23 38 1 24 41 1 25 30 1 25 40 1 26 28 1 32 26 -1 31 27 -2 41 29 -1 30 32 1 31 37 1 32 33 1 33 34 1 34 40 1 35 37 1 35 38 1 36 39 1 36 40 1 37 41 1 38 39 1', '41 45 H 15.95 -15.45 H 19.72 -9.86 H 17.21 -13.27 H 20.98 -11.21 C:110 20.77 -6.35 C:19 18.93 -8.03 C:21 9.83 -15.29 C:18 13.74 -16.50 C:29 15.53 -16.44 C:15 19.72 -13.78 C:16 18.46 -11.62 C:18 15.95 -11.62 O 11.03 -13.16 O 23.47 -12.99 O 24.68 -10.89 O 12.25 -12.33 C:31 22.72 -8.62 C:38 23.31 -9.92 C:26 18.46 -10.16 C:21 17.21 -10.89 C:19 17.21 -15.24 C:35 18.46 -14.52 C:30 20.98 -13.05 C:33 22.26 -12.33 C:49 14.70 -12.33 O 12.25 -15.24 C:151 20.33 -7.73 C:171 11.03 -14.56 C:179 23.47 -11.59 C:66 13.45 -13.05 C:48 21.29 -8.78 C:85 13.45 -14.52 C:40 14.70 -15.24 C:56 15.95 -14.52 C:39 19.72 -10.89 C:51 17.21 -12.33 C:50 20.98 -10.16 C:43 19.72 -12.33 C:41 18.46 -13.05 C:39 15.95 -13.05 C:57 22.26 -10.89 34 1 -2 35 2 -1 36 3 -2 37 4 -2 5 27 2 6 27 1 7 28 1 33 8 -1 33 9 -2 38 10 -2 39 11 -1 40 12 -1 13 28 2 14 29 2 15 29 1 30 16 -2 17 18 1 17 31 1 18 41 1 19 20 1 19 35 1 20 36 1 21 22 1 21 34 1 22 39 1 23 24 1 23 38 1 24 41 1 25 30 1 25 40 1 26 28 1 32 26 -1 31 27 -2 41 29 -1 30 32 1 31 37 1 32 33 1 33 34 1 34 40 1 35 37 1 35 38 1 36 39 1 36 40 1 37 41 1 38 39 1', 'C32H50O5', 514.371, 'P', 'pm08_1735_1', 4629, '', '', '1', 47, NULL, NULL),
(18382, '3-O-(4′-O-Acetyl)-α-L-arabinopyranosyloleanolic acid', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C@@H:101]4O[CH2:105][C@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O)[C@H:102]4O)[CH2:2][CH2:1][C@:10]56[CH3:25]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C(=O)O)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]6([H])[C@@](C)(C)[C@@H](O[C@@H]4OC[C@H](OC(C)=O)[C@H](O)[C@H]4O)CC[C@]56C', '[H][C@@:42]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:180](=O)O)[CH2:24][CH2:27][C@:42]3([CH3:26])[C:145]2=[CH:123][CH2:24][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:19][C@@:56]6([H])[C@@:40]([CH3:28])([CH3:17])[C@@H:89](O[C@@H:108]4O[CH2:64][C@H:73](O[C:171]([CH3:21])=O)[C@H:72](O)[C@H:73]4O)[CH2:28][CH2:39][C@:37]56[CH3:16]', '48 53 H 22.77 -11.12 H 19.07 -12.97 H 17.76 -15.21 C:104002 8.08 -10.01 C:29 24.81 -6.54 C:30 23.20 -6.54 C:23 17.25 -16.07 C:24 15.78 -16.02 C:27 21.55 -13.41 C:26 20.29 -11.25 C:25 17.76 -11.25 O 10.50 -10.01 O 25.31 -12.62 O 26.41 -10.51 O 9.29 -14.92 O 11.73 -16.29 C:12 20.29 -9.86 C:2 15.35 -12.68 C:11 19.04 -10.54 C:1 16.54 -11.95 C:21 25.23 -8.42 C:15 22.77 -12.68 C:6 19.04 -14.85 C:7 20.29 -14.13 C:22 25.23 -9.86 C:16 23.98 -11.95 C:105 11.69 -12.11 C:19 22.77 -8.42 O 12.92 -12.78 O 9.29 -12.11 O 14.15 -14.85 C:104001 9.29 -10.71 C:28 25.31 -11.22 C:13 21.55 -10.54 C:103 10.50 -14.21 C:102 11.73 -14.89 C:104 10.50 -12.81 C:3 15.35 -14.13 C:101 12.92 -14.18 C:20 23.98 -7.71 C:4 16.54 -14.85 C:18 22.77 -9.86 C:14 21.55 -11.95 C:9 19.04 -11.95 C:5 17.76 -14.13 C:8 20.29 -12.68 C:10 17.76 -12.68 C:17 23.98 -10.54 42 1 -1 44 2 -2 45 3 -2 4 32 1 40 5 -2 40 6 -1 41 7 -2 41 8 -1 43 9 -2 46 10 -1 47 11 -1 12 32 2 13 33 2 14 33 1 35 15 -1 36 16 -2 17 19 1 17 34 2 18 20 1 18 38 1 19 44 1 20 47 1 21 25 1 21 40 1 22 26 1 22 43 1 23 24 1 23 45 1 24 46 1 25 48 1 26 48 1 27 29 1 27 37 1 28 40 1 28 42 1 29 39 1 30 32 1 37 30 -1 38 31 -1 39 31 -1 48 33 -1 34 42 1 34 43 1 35 36 1 35 37 1 36 39 1 38 41 1 41 45 1 42 48 1 43 46 1 44 46 1 44 47 1 45 47 1', '48 53 H 22.77 -11.12 H 19.07 -12.97 H 17.76 -15.21 C 8.08 -10.01 C 24.81 -6.54 C 23.20 -6.54 C 17.25 -16.07 C 15.78 -16.02 C 21.55 -13.41 C 20.29 -11.25 C 17.76 -11.25 O 10.50 -10.01 O 25.31 -12.62 O 26.41 -10.51 O 9.29 -14.92 O 11.73 -16.29 C 20.29 -9.86 C 15.35 -12.68 C 19.04 -10.54 C 16.54 -11.95 C 25.23 -8.42 C 22.77 -12.68 C 19.04 -14.85 C 20.29 -14.13 C 25.23 -9.86 C 23.98 -11.95 C 11.69 -12.11 C 22.77 -8.42 O 12.92 -12.78 O 9.29 -12.11 O 14.15 -14.85 C 9.29 -10.71 C 25.31 -11.22 C 21.55 -10.54 C 10.50 -14.21 C 11.73 -14.89 C 10.50 -12.81 C 15.35 -14.13 C 12.92 -14.18 C 23.98 -7.71 C 16.54 -14.85 C 22.77 -9.86 C 21.55 -11.95 C 19.04 -11.95 C 17.76 -14.13 C 20.29 -12.68 C 17.76 -12.68 C 23.98 -10.54 42 1 -1 44 2 -2 45 3 -2 4 32 1 40 5 -2 40 6 -1 41 7 -2 41 8 -1 43 9 -2 46 10 -1 47 11 -1 12 32 2 13 33 2 14 33 1 35 15 -1 36 16 -2 17 19 1 17 34 2 18 20 1 18 38 1 19 44 1 20 47 1 21 25 1 21 40 1 22 26 1 22 43 1 23 24 1 23 45 1 24 46 1 25 48 1 26 48 1 27 29 1 27 37 1 28 40 1 28 42 1 29 39 1 30 32 1 37 30 -1 38 31 -1 39 31 -1 48 33 -1 34 42 1 34 43 1 35 36 1 35 37 1 36 39 1 38 41 1 41 45 1 42 48 1 43 46 1 44 46 1 44 47 1 45 47 1', '48 53 H 22.77 -11.12 H 19.07 -12.97 H 17.76 -15.21 C:21 8.08 -10.01 C:33 24.81 -6.54 C:24 23.20 -6.54 C:28 17.25 -16.07 C:17 15.78 -16.02 C:26 21.55 -13.41 C:17 20.29 -11.25 C:16 17.76 -11.25 O 10.50 -10.01 O 25.31 -12.62 O 26.41 -10.51 O 9.29 -14.92 O 11.73 -16.29 C:123 20.29 -9.86 C:28 15.35 -12.68 C:24 19.04 -10.54 C:39 16.54 -11.95 C:34 25.23 -8.42 C:27 22.77 -12.68 C:19 19.04 -14.85 C:33 20.29 -14.13 C:33 25.23 -9.86 C:24 23.98 -11.95 C:64 11.69 -12.11 C:47 22.77 -8.42 O 12.92 -12.78 O 9.29 -12.11 O 14.15 -14.85 C:171 9.29 -10.71 C:180 25.31 -11.22 C:145 21.55 -10.54 C:72 10.50 -14.21 C:73 11.73 -14.89 C:73 10.50 -12.81 C:89 15.35 -14.13 C:108 12.92 -14.18 C:31 23.98 -7.71 C:40 16.54 -14.85 C:42 22.77 -9.86 C:42 21.55 -11.95 C:48 19.04 -11.95 C:56 17.76 -14.13 C:40 20.29 -12.68 C:37 17.76 -12.68 C:47 23.98 -10.54 42 1 -1 44 2 -2 45 3 -2 4 32 1 40 5 -2 40 6 -1 41 7 -2 41 8 -1 43 9 -2 46 10 -1 47 11 -1 12 32 2 13 33 2 14 33 1 35 15 -1 36 16 -2 17 19 1 17 34 2 18 20 1 18 38 1 19 44 1 20 47 1 21 25 1 21 40 1 22 26 1 22 43 1 23 24 1 23 45 1 24 46 1 25 48 1 26 48 1 27 29 1 27 37 1 28 40 1 28 42 1 29 39 1 30 32 1 37 30 -1 38 31 -1 39 31 -1 48 33 -1 34 42 1 34 43 1 35 36 1 35 37 1 36 39 1 38 41 1 41 45 1 42 48 1 43 46 1 44 46 1 44 47 1 45 47 1', 'C37H58O8', 630.415, 'p', 'pm08_1735_2', 4629, '', '', '1', 47, NULL, NULL),
(18383, '', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]2([C@@H:20]([CH3:21])[CH2:22][CH:23](O)[CH:24]1O[C:25]1([CH3:27])[CH3:26])[CH2:16][CH2:15][C@:14]3([CH3:30])[C:8]5=[C:9]([CH2:11][CH2:12][C@@:13]23[CH3:18])[C@@:10]4([CH3:19])[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:29])([CH3:28])[C@:5]4([H])[C@H:6](O)[CH2:7]5', '[H][C@@]2([C@@H](C)CC(O)C1OC1(C)C)CC[C@]3(C)C5=C(CC[C@@]23C)[C@@]4(C)CCC(=O)[C@@](C)(C)[C@]4([H])[C@H](O)C5', '[H][C@@:51]2([C@@H:34]([CH3:20])[CH2:41][CH:69](O)[CH:68]1O[C:60]1([CH3:20])[CH3:25])[CH2:29][CH2:30][C@:44]3([CH3:26])[C:131]5=[C:149]([CH2:22][CH2:31][C@@:50]23[CH3:16])[C@@:38]4([CH3:19])[CH2:35][CH2:34][C:218](=O)[C@@:47]([CH3:21])([CH3:27])[C@:44]4([H])[C@H:79](O)[CH2:24]5', '36 40 H 18.09 -10.50 H 13.27 -14.68 C:21 17.86 -7.18 C:27 23.02 -11.07 C:26 24.85 -9.46 C:29 11.27 -15.51 C:28 12.78 -15.56 C:30 17.06 -12.87 C:19 13.27 -10.71 C:18 17.04 -8.60 O 9.65 -14.34 O 20.69 -10.30 O 14.58 -15.69 C:2 10.82 -12.14 C:11 14.58 -10.01 C:1 12.05 -11.40 C:12 15.80 -9.28 C:16 19.19 -10.71 C:15 18.37 -11.83 C:7 15.80 -13.60 C:22 20.20 -7.95 O 23.88 -8.44 C:3 10.82 -13.60 C:9 14.58 -11.40 C:8 15.80 -12.14 C:20 18.80 -8.24 C:23 21.13 -8.97 C:6 14.58 -14.31 C:24 22.52 -8.69 C:25 23.46 -9.76 C:4 12.05 -14.31 C:17 18.37 -9.59 C:14 17.04 -11.40 C:10 13.27 -12.14 C:13 17.04 -10.01 C:5 13.27 -13.60 32 1 -1 36 2 -2 26 3 -1 4 30 1 5 30 1 31 6 -1 31 7 -2 33 8 -1 34 9 -1 35 10 -2 11 23 2 12 27 1 28 13 -1 14 16 1 14 23 1 15 17 1 15 24 1 16 34 1 17 35 1 18 19 1 18 32 1 19 33 1 20 25 1 20 28 1 21 26 1 21 27 1 22 29 1 22 30 1 23 31 1 24 25 2 24 34 1 25 33 1 26 32 1 27 29 1 28 36 1 29 30 1 31 36 1 32 35 1 33 35 1 34 36 1', '36 40 H 18.09 -10.50 H 13.27 -14.68 C 17.86 -7.18 C 23.02 -11.07 C 24.85 -9.46 C 11.27 -15.51 C 12.78 -15.56 C 17.06 -12.87 C 13.27 -10.71 C 17.04 -8.60 O 9.65 -14.34 O 20.69 -10.30 O 14.58 -15.69 C 10.82 -12.14 C 14.58 -10.01 C 12.05 -11.40 C 15.80 -9.28 C 19.19 -10.71 C 18.37 -11.83 C 15.80 -13.60 C 20.20 -7.95 O 23.88 -8.44 C 10.82 -13.60 C 14.58 -11.40 C 15.80 -12.14 C 18.80 -8.24 C 21.13 -8.97 C 14.58 -14.31 C 22.52 -8.69 C 23.46 -9.76 C 12.05 -14.31 C 18.37 -9.59 C 17.04 -11.40 C 13.27 -12.14 C 17.04 -10.01 C 13.27 -13.60 32 1 -1 36 2 -2 26 3 -1 4 30 1 5 30 1 31 6 -1 31 7 -2 33 8 -1 34 9 -1 35 10 -2 11 23 2 12 27 1 28 13 -1 14 16 1 14 23 1 15 17 1 15 24 1 16 34 1 17 35 1 18 19 1 18 32 1 19 33 1 20 25 1 20 28 1 21 26 1 21 27 1 22 29 1 22 30 1 23 31 1 24 25 2 24 34 1 25 33 1 26 32 1 27 29 1 28 36 1 29 30 1 31 36 1 32 35 1 33 35 1 34 36 1', '36 40 H 18.09 -10.50 H 13.27 -14.68 C:20 17.86 -7.18 C:20 23.02 -11.07 C:25 24.85 -9.46 C:21 11.27 -15.51 C:27 12.78 -15.56 C:26 17.06 -12.87 C:19 13.27 -10.71 C:16 17.04 -8.60 O 9.65 -14.34 O 20.69 -10.30 O 14.58 -15.69 C:34 10.82 -12.14 C:22 14.58 -10.01 C:35 12.05 -11.40 C:31 15.80 -9.28 C:29 19.19 -10.71 C:30 18.37 -11.83 C:24 15.80 -13.60 C:41 20.20 -7.95 O 23.88 -8.44 C:218 10.82 -13.60 C:149 14.58 -11.40 C:131 15.80 -12.14 C:34 18.80 -8.24 C:69 21.13 -8.97 C:79 14.58 -14.31 C:68 22.52 -8.69 C:60 23.46 -9.76 C:47 12.05 -14.31 C:51 18.37 -9.59 C:44 17.04 -11.40 C:38 13.27 -12.14 C:50 17.04 -10.01 C:44 13.27 -13.60 32 1 -1 36 2 -2 26 3 -1 4 30 1 5 30 1 31 6 -1 31 7 -2 33 8 -1 34 9 -1 35 10 -2 11 23 2 12 27 1 28 13 -1 14 16 1 14 23 1 15 17 1 15 24 1 16 34 1 17 35 1 18 19 1 18 32 1 19 33 1 20 25 1 20 28 1 21 26 1 21 27 1 22 29 1 22 30 1 23 31 1 24 25 2 24 34 1 25 33 1 26 32 1 27 29 1 28 36 1 29 30 1 31 36 1 32 35 1 33 35 1 34 36 1', 'C30H48O4', 472.334, 'C', 'np06_1315_3', 4630, '', '', '1', 47, NULL, NULL),
(18384, 'Simaroubin A', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@@:17]3([C:20]2=[CH:21]O[CH:23]([CH:24]1O[C:25]1([CH3:27])[CH3:26])[CH2:22]2)[CH2:16][CH2:15][C@:14]47[CH2:18][C@:13]34[CH2:12][CH2:11][C@:9]6([H])[C@@:10]5([CH3:19])[CH:1]=[CH:2][C:3](=O)O[C@@:4]([CH3:29])([CH3:28])[C@:5]5([H])[CH2:6][C:7](=O)[C@:8]67[CH3:30]', '[H][C@@]3(C2=COC(C1OC1(C)C)C2)CC[C@]47C[C@]34CC[C@]6([H])[C@@]5(C)C=CC(=O)O[C@@](C)(C)[C@]5([H])CC(=O)[C@]67C', '[H][C@@:44]3([C:139]2=[CH:115]O[CH:81]([CH:66]1O[C:57]1([CH3:25])[CH3:19])[CH2:34]2)[CH2:27][CH2:28][C@:34]47[CH2:16][C@:29]34[CH2:28][CH2:20][C@:49]6([H])[C@@:43]5([CH3:16])[CH:157]=[CH:122][C:167](=O)O[C@@:84]([CH3:27])([CH3:32])[C@:56]5([H])[CH2:39][C:212](=O)[C@:50]67[CH3:20]', '38 44 H 18.76 -10.11 H 15.55 -13.72 H 14.44 -15.90 C:27 23.87 -8.64 C:26 24.82 -6.42 C:29 12.33 -16.96 C:28 14.08 -16.83 C:19 14.21 -11.95 C:30 16.81 -11.95 O 9.69 -14.19 O 18.00 -15.68 C:2 11.70 -12.90 C:1 13.09 -12.59 C:21 19.03 -8.24 C:16 20.32 -11.95 C:11 15.55 -11.23 C:15 19.47 -13.10 C:12 16.81 -10.49 C:22 21.27 -8.95 C:6 15.55 -15.65 C:18 19.03 -12.01 O 19.90 -7.08 O 11.70 -15.47 O 23.53 -5.85 C:3 11.09 -14.19 C:7 16.81 -14.94 C:20 19.90 -9.38 C:23 21.27 -7.52 C:24 22.39 -6.67 C:25 23.69 -7.25 C:4 13.09 -15.78 C:17 19.47 -10.79 C:10 14.21 -13.42 C:9 15.55 -12.67 C:5 14.21 -14.94 C:8 16.81 -13.42 C:13 18.10 -11.23 C:14 18.10 -12.67 32 1 -1 34 2 -2 35 3 -2 4 30 1 5 30 1 31 6 -1 31 7 -2 33 8 -1 36 9 -1 10 25 2 11 26 2 12 13 2 12 25 1 13 33 1 14 22 1 14 27 2 15 17 1 15 32 1 16 18 1 16 34 1 17 38 1 18 37 1 19 27 1 19 28 1 20 26 1 20 35 1 37 21 -2 38 21 -2 22 28 1 23 25 1 23 31 1 24 29 1 24 30 1 26 36 1 27 32 1 28 29 1 29 30 1 31 35 1 32 37 1 33 34 1 33 35 1 34 36 1 36 38 1 37 38 1', '38 44 H 18.76 -10.11 H 15.55 -13.72 H 14.44 -15.90 C 23.87 -8.64 C 24.82 -6.42 C 12.33 -16.96 C 14.08 -16.83 C 14.21 -11.95 C 16.81 -11.95 O 9.69 -14.19 O 18.00 -15.68 C 11.70 -12.90 C 13.09 -12.59 C 19.03 -8.24 C 20.32 -11.95 C 15.55 -11.23 C 19.47 -13.10 C 16.81 -10.49 C 21.27 -8.95 C 15.55 -15.65 C 19.03 -12.01 O 19.90 -7.08 O 11.70 -15.47 O 23.53 -5.85 C 11.09 -14.19 C 16.81 -14.94 C 19.90 -9.38 C 21.27 -7.52 C 22.39 -6.67 C 23.69 -7.25 C 13.09 -15.78 C 19.47 -10.79 C 14.21 -13.42 C 15.55 -12.67 C 14.21 -14.94 C 16.81 -13.42 C 18.10 -11.23 C 18.10 -12.67 32 1 -1 34 2 -2 35 3 -2 4 30 1 5 30 1 31 6 -1 31 7 -2 33 8 -1 36 9 -1 10 25 2 11 26 2 12 13 2 12 25 1 13 33 1 14 22 1 14 27 2 15 17 1 15 32 1 16 18 1 16 34 1 17 38 1 18 37 1 19 27 1 19 28 1 20 26 1 20 35 1 37 21 -2 38 21 -2 22 28 1 23 25 1 23 31 1 24 29 1 24 30 1 26 36 1 27 32 1 28 29 1 29 30 1 31 35 1 32 37 1 33 34 1 33 35 1 34 36 1 36 38 1 37 38 1', '38 44 H 18.76 -10.11 H 15.55 -13.72 H 14.44 -15.90 C:25 23.87 -8.64 C:19 24.82 -6.42 C:27 12.33 -16.96 C:32 14.08 -16.83 C:16 14.21 -11.95 C:20 16.81 -11.95 O 9.69 -14.19 O 18.00 -15.68 C:122 11.70 -12.90 C:157 13.09 -12.59 C:115 19.03 -8.24 C:27 20.32 -11.95 C:20 15.55 -11.23 C:28 19.47 -13.10 C:28 16.81 -10.49 C:34 21.27 -8.95 C:39 15.55 -15.65 C:16 19.03 -12.01 O 19.90 -7.08 O 11.70 -15.47 O 23.53 -5.85 C:167 11.09 -14.19 C:212 16.81 -14.94 C:139 19.90 -9.38 C:81 21.27 -7.52 C:66 22.39 -6.67 C:57 23.69 -7.25 C:84 13.09 -15.78 C:44 19.47 -10.79 C:43 14.21 -13.42 C:49 15.55 -12.67 C:56 14.21 -14.94 C:50 16.81 -13.42 C:29 18.10 -11.23 C:34 18.10 -12.67 32 1 -1 34 2 -2 35 3 -2 4 30 1 5 30 1 31 6 -1 31 7 -2 33 8 -1 36 9 -1 10 25 2 11 26 2 12 13 2 12 25 1 13 33 1 14 22 1 14 27 2 15 17 1 15 32 1 16 18 1 16 34 1 17 38 1 18 37 1 19 27 1 19 28 1 20 26 1 20 35 1 37 21 -2 38 21 -2 22 28 1 23 25 1 23 31 1 24 29 1 24 30 1 26 36 1 27 32 1 28 29 1 29 30 1 31 35 1 32 37 1 33 34 1 33 35 1 34 36 1 36 38 1 37 38 1', 'C30H40O5', 480.342, 'C', 'np06_1315_4', 4630, '', '', '1', 47, NULL, NULL),
(18385, 'Simaroubin B', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@@:17]3([C:20]2=[CH:22][CH:23]([CH:24]1O[C:25]1([CH3:26])[CH3:27])O[C:21]2=O)[CH2:16][CH2:15][C@:14]47[CH2:18][C@:13]34[CH2:12][C@@H:11](O[C:11001](=O)[C:11002]([CH3:11201])=[CH:11003][CH3:11004])[C@:9]6([H])[C@@:10]5([CH3:19])[CH:1]=[CH:2][C:3](=O)O[C@:4]([CH3:28])([CH3:29])[C@:5]5([H])[CH2:6][C@@H:7](O[C:7001]([CH3:7002])=O)[C@:8]67[CH3:30]', '[H][C@@]3(C2=CC(C1OC1(C)C)OC2=O)CC[C@]47C[C@]34C[C@@H](OC(=O)C(C)=CC)[C@]6([H])[C@@]5(C)C=CC(=O)O[C@](C)(C)[C@]5([H])C[C@@H](OC(C)=O)[C@]67C', '[H][C@@:43]3([C:138]2=[CH:142][CH:81]([CH:63]1O[C:58]1([CH3:20])[CH3:25])O[C:172]2=O)[CH2:28][CH2:27][C@:35]47[CH2:14][C@:28]34[CH2:34][C@@H:68](O[C:167](=O)[C:139]([CH3:12])=[CH:128][CH3:14])[C@:49]6([H])[C@@:44]5([CH3:18])[CH:156]=[CH:118][C:168](=O)O[C@:84]([CH3:26])([CH3:25])[C@:49]5([H])[CH2:27][C@@H:74](O[C:170]([CH3:21])=O)[C@:39]67[CH3:20]', '49 55 H 18.74 -9.71 H 14.41 -15.48 H 15.52 -13.32 C:11004 11.90 -5.92 C:7002 19.16 -17.39 C:11201 11.90 -8.73 C:26 24.79 -6.02 C:27 23.84 -8.24 C:28 14.06 -16.42 C:29 12.31 -16.55 C:19 14.19 -11.54 C:30 16.79 -11.54 O 16.74 -17.35 O 9.68 -13.79 O 15.52 -8.03 O 17.61 -7.85 C:11003 13.12 -6.63 C:2 11.68 -12.49 C:1 13.08 -12.18 C:22 21.25 -8.55 C:16 20.30 -11.54 C:15 19.45 -12.70 C:6 15.52 -15.23 C:12 16.79 -10.09 C:18 19.01 -11.60 O 17.96 -15.26 O 19.88 -6.68 O 14.30 -10.13 O 11.68 -15.05 O 23.50 -5.45 C:7001 17.96 -16.67 C:11002 13.12 -8.03 C:3 11.08 -13.79 C:11001 14.30 -8.73 C:21 19.01 -7.85 C:20 19.88 -8.98 C:23 21.25 -7.12 C:11 15.52 -10.82 C:7 16.79 -14.52 C:24 22.37 -6.27 C:25 23.66 -6.85 C:4 13.08 -15.36 C:17 19.45 -10.39 C:10 14.19 -13.02 C:5 14.19 -14.52 C:9 15.52 -12.26 C:8 16.79 -13.02 C:13 18.08 -10.82 C:14 18.08 -12.26 43 1 -1 45 2 -2 46 3 -2 4 17 1 5 31 1 6 32 1 7 41 1 8 41 1 42 9 -2 42 10 -1 44 11 -1 47 12 -1 13 31 2 14 33 2 15 34 2 16 35 2 17 32 2 18 19 2 18 33 1 19 44 1 20 36 2 20 37 1 21 22 1 21 43 1 22 49 1 23 39 1 23 45 1 24 38 1 24 48 1 48 25 -2 49 25 -2 26 31 1 39 26 -2 27 35 1 27 37 1 28 34 1 38 28 -2 29 33 1 29 42 1 30 40 1 30 41 1 32 34 1 35 36 1 36 43 1 37 40 1 38 46 1 39 47 1 40 41 1 42 45 1 43 48 1 44 45 1 44 46 1 46 47 1 47 49 1 48 49 1', '49 55 H 18.74 -9.71 H 14.41 -15.48 H 15.52 -13.32 C 11.90 -5.92 C 19.16 -17.39 C 11.90 -8.73 C 24.79 -6.02 C 23.84 -8.24 C 14.06 -16.42 C 12.31 -16.55 C 14.19 -11.54 C 16.79 -11.54 O 16.74 -17.35 O 9.68 -13.79 O 15.52 -8.03 O 17.61 -7.85 C 13.12 -6.63 C 11.68 -12.49 C 13.08 -12.18 C 21.25 -8.55 C 20.30 -11.54 C 19.45 -12.70 C 15.52 -15.23 C 16.79 -10.09 C 19.01 -11.60 O 17.96 -15.26 O 19.88 -6.68 O 14.30 -10.13 O 11.68 -15.05 O 23.50 -5.45 C 17.96 -16.67 C 13.12 -8.03 C 11.08 -13.79 C 14.30 -8.73 C 19.01 -7.85 C 19.88 -8.98 C 21.25 -7.12 C 15.52 -10.82 C 16.79 -14.52 C 22.37 -6.27 C 23.66 -6.85 C 13.08 -15.36 C 19.45 -10.39 C 14.19 -13.02 C 14.19 -14.52 C 15.52 -12.26 C 16.79 -13.02 C 18.08 -10.82 C 18.08 -12.26 43 1 -1 45 2 -2 46 3 -2 4 17 1 5 31 1 6 32 1 7 41 1 8 41 1 42 9 -2 42 10 -1 44 11 -1 47 12 -1 13 31 2 14 33 2 15 34 2 16 35 2 17 32 2 18 19 2 18 33 1 19 44 1 20 36 2 20 37 1 21 22 1 21 43 1 22 49 1 23 39 1 23 45 1 24 38 1 24 48 1 48 25 -2 49 25 -2 26 31 1 39 26 -2 27 35 1 27 37 1 28 34 1 38 28 -2 29 33 1 29 42 1 30 40 1 30 41 1 32 34 1 35 36 1 36 43 1 37 40 1 38 46 1 39 47 1 40 41 1 42 45 1 43 48 1 44 45 1 44 46 1 46 47 1 47 49 1 48 49 1', '49 55 H 18.74 -9.71 H 14.41 -15.48 H 15.52 -13.32 C:14 11.90 -5.92 C:21 19.16 -17.39 C:12 11.90 -8.73 C:20 24.79 -6.02 C:25 23.84 -8.24 C:26 14.06 -16.42 C:25 12.31 -16.55 C:18 14.19 -11.54 C:20 16.79 -11.54 O 16.74 -17.35 O 9.68 -13.79 O 15.52 -8.03 O 17.61 -7.85 C:128 13.12 -6.63 C:118 11.68 -12.49 C:156 13.08 -12.18 C:142 21.25 -8.55 C:28 20.30 -11.54 C:27 19.45 -12.70 C:27 15.52 -15.23 C:34 16.79 -10.09 C:14 19.01 -11.60 O 17.96 -15.26 O 19.88 -6.68 O 14.30 -10.13 O 11.68 -15.05 O 23.50 -5.45 C:170 17.96 -16.67 C:139 13.12 -8.03 C:168 11.08 -13.79 C:167 14.30 -8.73 C:172 19.01 -7.85 C:138 19.88 -8.98 C:81 21.25 -7.12 C:68 15.52 -10.82 C:74 16.79 -14.52 C:63 22.37 -6.27 C:58 23.66 -6.85 C:84 13.08 -15.36 C:43 19.45 -10.39 C:44 14.19 -13.02 C:49 14.19 -14.52 C:49 15.52 -12.26 C:39 16.79 -13.02 C:28 18.08 -10.82 C:35 18.08 -12.26 43 1 -1 45 2 -2 46 3 -2 4 17 1 5 31 1 6 32 1 7 41 1 8 41 1 42 9 -2 42 10 -1 44 11 -1 47 12 -1 13 31 2 14 33 2 15 34 2 16 35 2 17 32 2 18 19 2 18 33 1 19 44 1 20 36 2 20 37 1 21 22 1 21 43 1 22 49 1 23 39 1 23 45 1 24 38 1 24 48 1 48 25 -2 49 25 -2 26 31 1 39 26 -2 27 35 1 27 37 1 28 34 1 38 28 -2 29 33 1 29 42 1 30 40 1 30 41 1 32 34 1 35 36 1 36 43 1 37 40 1 38 46 1 39 47 1 40 41 1 42 45 1 43 48 1 44 45 1 44 46 1 46 47 1 47 49 1 48 49 1', 'C37H48O9', 636.414, 'C', 'np06_1315_5', 4630, '', '', '1', 47, NULL, NULL),
(18386, 'Simaroubins C', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@@:17]3([C:20]2=[CH:22][CH:23]([CH:24]1O[C:25]1([CH3:27])[CH3:26])O[C:21]2=O)[CH2:16][CH2:15][C@:14]47[CH2:18][C@:13]34[CH2:12][CH2:11][C@:9]6([H])[C@@:10]5([CH3:19])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C:3](=O)O[C@@:4]([CH3:29])([CH3:28])[C@:5]5([H])[CH2:6][C@@H:7](O[C:7001]([CH3:7002])=O)[C@:8]67[CH3:30]', '[H][C@@]3(C2=CC(C1OC1(C)C)OC2=O)CC[C@]47C[C@]34CC[C@]6([H])[C@@]5(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(C)[C@]5([H])C[C@@H](OC(C)=O)[C@]67C', '[H][C@@:43]3([C:139]2=[CH:142][CH:81]([CH:63]1O[C:58]1([CH3:20])[CH3:25])O[C:173]2=O)[CH2:28][CH2:27][C@:36]47[CH2:15][C@:29]34[CH2:26][CH2:17][C@:37]6([H])[C@@:44]5([CH3:16])[C@@H:71](O[C:170]([CH3:21])=O)[CH2:35][C:170](=O)O[C@@:86]([CH3:24])([CH3:34])[C@:43]5([H])[CH2:26][C@@H:75](O[C:170]([CH3:21])=O)[C@:38]67[CH3:20]', '46 52 H 18.74 -9.71 H 15.52 -13.32 H 14.41 -15.48 C:1002 12.76 -8.49 C:7002 19.16 -17.39 C:27 23.84 -8.24 C:26 24.79 -6.02 C:29 12.31 -16.55 C:28 14.06 -16.42 C:19 14.19 -11.54 C:30 16.79 -11.54 O 11.08 -10.24 O 16.74 -17.35 O 9.68 -13.79 O 17.61 -7.85 C:22 21.25 -8.55 C:16 20.30 -11.54 C:11 15.52 -10.82 C:15 19.45 -12.70 C:12 16.79 -10.09 C:2 11.68 -12.49 C:6 15.52 -15.23 C:18 19.01 -11.60 O 13.42 -10.82 O 17.96 -15.26 O 19.88 -6.68 O 11.68 -15.05 O 23.50 -5.45 C:1001 12.42 -9.85 C:7001 17.96 -16.67 C:3 11.08 -13.79 C:21 19.01 -7.85 C:20 19.88 -8.98 C:23 21.25 -7.12 C:1 13.08 -12.18 C:7 16.79 -14.52 C:24 22.37 -6.27 C:25 23.66 -6.85 C:4 13.08 -15.36 C:17 19.45 -10.39 C:9 15.52 -12.26 C:5 14.19 -14.52 C:10 14.19 -13.02 C:8 16.79 -13.02 C:13 18.08 -10.82 C:14 18.08 -12.26 40 1 -1 41 2 -2 42 3 -2 4 29 1 5 30 1 6 38 1 7 38 1 39 8 -1 39 9 -2 43 10 -1 44 11 -1 12 29 2 13 30 2 14 31 2 15 32 2 16 33 2 16 34 1 17 19 1 17 40 1 18 20 1 18 41 1 19 46 1 20 45 1 21 31 1 21 35 1 22 36 1 22 42 1 45 23 -2 46 23 -2 24 29 1 35 24 -2 25 30 1 36 25 -2 26 32 1 26 34 1 27 31 1 27 39 1 28 37 1 28 38 1 32 33 1 33 40 1 34 37 1 35 43 1 36 44 1 37 38 1 39 42 1 40 45 1 41 43 1 41 44 1 42 43 1 44 46 1 45 46 1', '46 52 H 18.74 -9.71 H 15.52 -13.32 H 14.41 -15.48 C 12.76 -8.49 C 19.16 -17.39 C 23.84 -8.24 C 24.79 -6.02 C 12.31 -16.55 C 14.06 -16.42 C 14.19 -11.54 C 16.79 -11.54 O 11.08 -10.24 O 16.74 -17.35 O 9.68 -13.79 O 17.61 -7.85 C 21.25 -8.55 C 20.30 -11.54 C 15.52 -10.82 C 19.45 -12.70 C 16.79 -10.09 C 11.68 -12.49 C 15.52 -15.23 C 19.01 -11.60 O 13.42 -10.82 O 17.96 -15.26 O 19.88 -6.68 O 11.68 -15.05 O 23.50 -5.45 C 12.42 -9.85 C 17.96 -16.67 C 11.08 -13.79 C 19.01 -7.85 C 19.88 -8.98 C 21.25 -7.12 C 13.08 -12.18 C 16.79 -14.52 C 22.37 -6.27 C 23.66 -6.85 C 13.08 -15.36 C 19.45 -10.39 C 15.52 -12.26 C 14.19 -14.52 C 14.19 -13.02 C 16.79 -13.02 C 18.08 -10.82 C 18.08 -12.26 40 1 -1 41 2 -2 42 3 -2 4 29 1 5 30 1 6 38 1 7 38 1 39 8 -1 39 9 -2 43 10 -1 44 11 -1 12 29 2 13 30 2 14 31 2 15 32 2 16 33 2 16 34 1 17 19 1 17 40 1 18 20 1 18 41 1 19 46 1 20 45 1 21 31 1 21 35 1 22 36 1 22 42 1 45 23 -2 46 23 -2 24 29 1 35 24 -2 25 30 1 36 25 -2 26 32 1 26 34 1 27 31 1 27 39 1 28 37 1 28 38 1 32 33 1 33 40 1 34 37 1 35 43 1 36 44 1 37 38 1 39 42 1 40 45 1 41 43 1 41 44 1 42 43 1 44 46 1 45 46 1', '46 52 H 18.74 -9.71 H 15.52 -13.32 H 14.41 -15.48 C:21 12.76 -8.49 C:21 19.16 -17.39 C:20 23.84 -8.24 C:25 24.79 -6.02 C:24 12.31 -16.55 C:34 14.06 -16.42 C:16 14.19 -11.54 C:20 16.79 -11.54 O 11.08 -10.24 O 16.74 -17.35 O 9.68 -13.79 O 17.61 -7.85 C:142 21.25 -8.55 C:28 20.30 -11.54 C:17 15.52 -10.82 C:27 19.45 -12.70 C:26 16.79 -10.09 C:35 11.68 -12.49 C:26 15.52 -15.23 C:15 19.01 -11.60 O 13.42 -10.82 O 17.96 -15.26 O 19.88 -6.68 O 11.68 -15.05 O 23.50 -5.45 C:170 12.42 -9.85 C:170 17.96 -16.67 C:170 11.08 -13.79 C:173 19.01 -7.85 C:139 19.88 -8.98 C:81 21.25 -7.12 C:71 13.08 -12.18 C:75 16.79 -14.52 C:63 22.37 -6.27 C:58 23.66 -6.85 C:86 13.08 -15.36 C:43 19.45 -10.39 C:37 15.52 -12.26 C:43 14.19 -14.52 C:44 14.19 -13.02 C:38 16.79 -13.02 C:29 18.08 -10.82 C:36 18.08 -12.26 40 1 -1 41 2 -2 42 3 -2 4 29 1 5 30 1 6 38 1 7 38 1 39 8 -1 39 9 -2 43 10 -1 44 11 -1 12 29 2 13 30 2 14 31 2 15 32 2 16 33 2 16 34 1 17 19 1 17 40 1 18 20 1 18 41 1 19 46 1 20 45 1 21 31 1 21 35 1 22 36 1 22 42 1 45 23 -2 46 23 -2 24 29 1 35 24 -2 25 30 1 36 25 -2 26 32 1 26 34 1 27 31 1 27 39 1 28 37 1 28 38 1 32 33 1 33 40 1 34 37 1 35 43 1 36 44 1 37 38 1 39 42 1 40 45 1 41 43 1 41 44 1 42 43 1 44 46 1 45 46 1', 'C34H46O9', 598.382, 'C', 'np06_1315_6', 4630, '', '', '1', 47, NULL, NULL),
(18387, 'Simaroubins D', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@@:17]3([C:20]2=[CH:22][CH:23]([CH:24]1O[C:25]1([CH3:26])[CH3:27])O[C:21]2=O)[CH2:16][CH:15]=[C:14]4[C@@:13]3([CH3:18])[CH2:12][CH2:11][C@@:9]5([H])[C@@:8]4([CH3:30])[C@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@@:5]6([H])[C@@:4]([CH3:28])([CH3:29])O[C:3](=O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]56[CH3:19]', '[H][C@@]3(C2=CC(C1OC1(C)C)OC2=O)CC=C4[C@@]3(C)CC[C@@]5([H])[C@@]4(C)[C@H](OC(C)=O)C[C@@]6([H])[C@@](C)(C)OC(=O)C[C@H](OC(C)=O)[C@]56C', '[H][C@@:51]3([C:137]2=[CH:144][CH:81]([CH:63]1O[C:57]1([CH3:25])[CH3:20])O[C:173]2=O)[CH2:34][CH:119]=[C:159]4[C@@:47]3([CH3:21])[CH2:33][CH2:16][C@@:36]5([H])[C@@:43]4([CH3:27])[C@H:74](O[C:170]([CH3:21])=O)[CH2:26][C@@:44]6([H])[C@@:85]([CH3:34])([CH3:24])O[C:170](=O)[CH2:35][C@H:71](O[C:170]([CH3:21])=O)[C@:44]56[CH3:15]', '46 51 H 18.74 -9.71 H 15.54 -13.29 H 14.43 -15.44 C:1002 12.79 -8.49 C:7002 19.15 -17.34 C:26 24.75 -6.04 C:27 23.80 -8.24 C:28 14.08 -16.37 C:29 12.35 -16.50 C:18 18.08 -9.42 C:30 16.80 -11.52 C:19 14.21 -11.52 O 11.12 -10.23 O 16.75 -17.30 O 9.73 -13.76 O 17.61 -7.86 C:15 19.44 -12.68 C:22 21.23 -8.55 C:16 20.29 -11.52 C:11 15.54 -10.81 C:12 16.80 -10.08 C:2 11.72 -12.47 C:6 15.54 -15.19 O 13.45 -10.81 O 17.96 -15.22 O 19.87 -6.69 O 11.72 -15.01 O 23.47 -5.47 C:1001 12.46 -9.84 C:7001 17.96 -16.62 C:3 11.12 -13.76 C:21 19.00 -7.86 C:20 19.87 -8.98 C:14 18.08 -12.24 C:23 21.23 -7.13 C:1 13.11 -12.16 C:7 16.80 -14.49 C:24 22.34 -6.29 C:25 23.63 -6.86 C:4 13.11 -15.32 C:17 19.44 -10.38 C:9 15.54 -12.24 C:5 14.21 -14.49 C:13 18.08 -10.81 C:8 16.80 -13.00 C:10 14.21 -13.00 41 1 -1 42 2 -2 43 3 -2 4 29 1 5 30 1 6 39 1 7 39 1 40 8 -2 40 9 -1 44 10 -2 45 11 -1 46 12 -1 13 29 2 14 30 2 15 31 2 16 32 2 17 19 1 17 34 2 18 33 2 18 35 1 19 41 1 20 21 1 20 42 1 21 44 1 22 31 1 22 36 1 23 37 1 23 43 1 24 29 1 36 24 -2 25 30 1 37 25 -2 26 32 1 26 35 1 27 31 1 27 40 1 28 38 1 28 39 1 32 33 1 33 41 1 34 44 1 34 45 1 35 38 1 36 46 1 37 45 1 38 39 1 40 43 1 41 44 1 42 45 1 42 46 1 43 46 1', '46 51 H 18.74 -9.71 H 15.54 -13.29 H 14.43 -15.44 C 12.79 -8.49 C 19.15 -17.34 C 24.75 -6.04 C 23.80 -8.24 C 14.08 -16.37 C 12.35 -16.50 C 18.08 -9.42 C 16.80 -11.52 C 14.21 -11.52 O 11.12 -10.23 O 16.75 -17.30 O 9.73 -13.76 O 17.61 -7.86 C 19.44 -12.68 C 21.23 -8.55 C 20.29 -11.52 C 15.54 -10.81 C 16.80 -10.08 C 11.72 -12.47 C 15.54 -15.19 O 13.45 -10.81 O 17.96 -15.22 O 19.87 -6.69 O 11.72 -15.01 O 23.47 -5.47 C 12.46 -9.84 C 17.96 -16.62 C 11.12 -13.76 C 19.00 -7.86 C 19.87 -8.98 C 18.08 -12.24 C 21.23 -7.13 C 13.11 -12.16 C 16.80 -14.49 C 22.34 -6.29 C 23.63 -6.86 C 13.11 -15.32 C 19.44 -10.38 C 15.54 -12.24 C 14.21 -14.49 C 18.08 -10.81 C 16.80 -13.00 C 14.21 -13.00 41 1 -1 42 2 -2 43 3 -2 4 29 1 5 30 1 6 39 1 7 39 1 40 8 -2 40 9 -1 44 10 -2 45 11 -1 46 12 -1 13 29 2 14 30 2 15 31 2 16 32 2 17 19 1 17 34 2 18 33 2 18 35 1 19 41 1 20 21 1 20 42 1 21 44 1 22 31 1 22 36 1 23 37 1 23 43 1 24 29 1 36 24 -2 25 30 1 37 25 -2 26 32 1 26 35 1 27 31 1 27 40 1 28 38 1 28 39 1 32 33 1 33 41 1 34 44 1 34 45 1 35 38 1 36 46 1 37 45 1 38 39 1 40 43 1 41 44 1 42 45 1 42 46 1 43 46 1', '46 51 H 18.74 -9.71 H 15.54 -13.29 H 14.43 -15.44 C:21 12.79 -8.49 C:21 19.15 -17.34 C:25 24.75 -6.04 C:20 23.80 -8.24 C:34 14.08 -16.37 C:24 12.35 -16.50 C:21 18.08 -9.42 C:27 16.80 -11.52 C:15 14.21 -11.52 O 11.12 -10.23 O 16.75 -17.30 O 9.73 -13.76 O 17.61 -7.86 C:119 19.44 -12.68 C:144 21.23 -8.55 C:34 20.29 -11.52 C:16 15.54 -10.81 C:33 16.80 -10.08 C:35 11.72 -12.47 C:26 15.54 -15.19 O 13.45 -10.81 O 17.96 -15.22 O 19.87 -6.69 O 11.72 -15.01 O 23.47 -5.47 C:170 12.46 -9.84 C:170 17.96 -16.62 C:170 11.12 -13.76 C:173 19.00 -7.86 C:137 19.87 -8.98 C:159 18.08 -12.24 C:81 21.23 -7.13 C:71 13.11 -12.16 C:74 16.80 -14.49 C:63 22.34 -6.29 C:57 23.63 -6.86 C:85 13.11 -15.32 C:51 19.44 -10.38 C:36 15.54 -12.24 C:44 14.21 -14.49 C:47 18.08 -10.81 C:43 16.80 -13.00 C:44 14.21 -13.00 41 1 -1 42 2 -2 43 3 -2 4 29 1 5 30 1 6 39 1 7 39 1 40 8 -2 40 9 -1 44 10 -2 45 11 -1 46 12 -1 13 29 2 14 30 2 15 31 2 16 32 2 17 19 1 17 34 2 18 33 2 18 35 1 19 41 1 20 21 1 20 42 1 21 44 1 22 31 1 22 36 1 23 37 1 23 43 1 24 29 1 36 24 -2 25 30 1 37 25 -2 26 32 1 26 35 1 27 31 1 27 40 1 28 38 1 28 39 1 32 33 1 33 41 1 34 44 1 34 45 1 35 38 1 36 46 1 37 45 1 38 39 1 40 43 1 41 44 1 42 45 1 42 46 1 43 46 1', 'C34H46O9', 598.382, 'C', 'np06_1315_7', 4630, '', '', '1', 47, NULL, NULL),
(18388, 'Simaroubin E', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@@:5]45[CH2:6][C:7](=O)[C@:8]1([CH3:30])[C@:9]([H])([CH2:11][CH2:12][C@@:13]23[CH2:17][CH2:16][CH2:15][C@@:14]12[CH2:18]3)[C@@:10]4([CH3:19])[CH:1]=[CH:2][C:3](=O)O[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC(=O)[C@]1(C)[C@]([H])(CC[C@@]23CCC[C@@]12C3)[C@@]4(C)C=CC(=O)O[C@@]5(C)C', '[H][C@@:56]45[CH2:39][C:213](=O)[C@:50]1([CH3:19])[C@:49]([H])([CH2:20][CH2:28][C@@:45]23[CH2:30][CH2:28][CH2:29][C@@:36]12[CH2:15]3)[C@@:43]4([CH3:16])[CH:157]=[CH:122][C:167](=O)O[C@@:84]5([CH3:27])[CH3:32]', '27 31 H 16.66 -13.59 H 17.77 -11.43 C:29 14.57 -14.65 C:28 16.32 -14.52 C:19 16.45 -9.66 C:30 19.04 -9.66 O 11.95 -11.90 O 20.20 -13.37 C:2 13.94 -10.61 C:1 15.34 -10.30 C:16 22.54 -9.66 C:17 21.69 -8.51 C:15 21.69 -10.82 C:11 17.77 -8.94 C:12 19.04 -8.21 C:6 17.77 -13.34 C:18 21.25 -9.72 O 13.94 -13.16 C:3 13.34 -11.90 C:7 19.04 -12.63 C:4 15.34 -13.47 C:10 16.45 -11.13 C:5 16.45 -12.63 C:9 17.77 -10.38 C:8 19.04 -11.13 C:13 20.32 -8.94 C:14 20.32 -10.38 23 1 -2 24 2 -2 21 3 -1 21 4 -2 22 5 -1 25 6 -1 7 19 2 8 20 2 9 10 2 9 19 1 10 22 1 11 12 1 11 13 1 12 26 1 13 27 1 14 15 1 14 24 1 15 26 1 16 20 1 16 23 1 26 17 -2 27 17 -2 18 19 1 18 21 1 20 25 1 21 23 1 22 23 1 22 24 1 24 25 1 25 27 1 26 27 1', '27 31 H 16.66 -13.59 H 17.77 -11.43 C 14.57 -14.65 C 16.32 -14.52 C 16.45 -9.66 C 19.04 -9.66 O 11.95 -11.90 O 20.20 -13.37 C 13.94 -10.61 C 15.34 -10.30 C 22.54 -9.66 C 21.69 -8.51 C 21.69 -10.82 C 17.77 -8.94 C 19.04 -8.21 C 17.77 -13.34 C 21.25 -9.72 O 13.94 -13.16 C 13.34 -11.90 C 19.04 -12.63 C 15.34 -13.47 C 16.45 -11.13 C 16.45 -12.63 C 17.77 -10.38 C 19.04 -11.13 C 20.32 -8.94 C 20.32 -10.38 23 1 -2 24 2 -2 21 3 -1 21 4 -2 22 5 -1 25 6 -1 7 19 2 8 20 2 9 10 2 9 19 1 10 22 1 11 12 1 11 13 1 12 26 1 13 27 1 14 15 1 14 24 1 15 26 1 16 20 1 16 23 1 26 17 -2 27 17 -2 18 19 1 18 21 1 20 25 1 21 23 1 22 23 1 22 24 1 24 25 1 25 27 1 26 27 1', '27 31 H 16.66 -13.59 H 17.77 -11.43 C:27 14.57 -14.65 C:32 16.32 -14.52 C:16 16.45 -9.66 C:19 19.04 -9.66 O 11.95 -11.90 O 20.20 -13.37 C:122 13.94 -10.61 C:157 15.34 -10.30 C:28 22.54 -9.66 C:30 21.69 -8.51 C:29 21.69 -10.82 C:20 17.77 -8.94 C:28 19.04 -8.21 C:39 17.77 -13.34 C:15 21.25 -9.72 O 13.94 -13.16 C:167 13.34 -11.90 C:213 19.04 -12.63 C:84 15.34 -13.47 C:43 16.45 -11.13 C:56 16.45 -12.63 C:49 17.77 -10.38 C:50 19.04 -11.13 C:45 20.32 -8.94 C:36 20.32 -10.38 23 1 -2 24 2 -2 21 3 -1 21 4 -2 22 5 -1 25 6 -1 7 19 2 8 20 2 9 10 2 9 19 1 10 22 1 11 12 1 11 13 1 12 26 1 13 27 1 14 15 1 14 24 1 15 26 1 16 20 1 16 23 1 26 17 -2 27 17 -2 18 19 1 18 21 1 20 25 1 21 23 1 22 23 1 22 24 1 24 25 1 25 27 1 26 27 1', 'C22H30O3', 342.249, 'C', 'np06_1315_8', 4630, '', '', '1', 47, NULL, NULL),
(18389, 'Sapinmusaponin F', '21β-methoxy-3β,21(S),23-(R)-epoxytirucalla-7,24-diene-3-O-R-L-rhamnopyranosyl-(1-->6)-β-D-glucopyranoside', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:23]7([CH:24]=[C:25]([CH3:27])[CH3:26])[CH2:22][C@@:20]([H])([C@:17]5([H])[CH2:16][CH2:15][C@:14]6([CH3:30])[C:8]4=[CH:7][CH2:6][C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@@:13]56[CH3:18])[C@@H:21](O[CH3:21001])O7', '[H][C@@]7(C=C(C)C)C[C@@]([H])([C@]5([H])CC[C@]6(C)C4=CC[C@@]3([H])[C@](C)(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@@]4([H])CC[C@@]56C)[C@@H](OC)O7', '[H][C@@:73]7([CH:127]=[C:135]([CH3:17])[CH3:25])[CH2:36][C@@:46]([H])([C@:46]5([H])[CH2:27][CH2:34][C@:51]6([CH3:27])[C:146]4=[CH:118][CH2:24][C@@:51]3([H])[C@:39]([CH3:15])([CH3:27])[C@@H:90](O[C@@H:106]2O[C@H:75]([CH2:67]O[C@@H:101]1O[C@@H:69]([CH3:17])[C@H:73](O)[C@@H:71](O)[C@H:71]1O)[C@@H:71](O)[C@H:74](O)[C@H:77]2O)[CH2:27][CH2:37][C@:35]3([CH3:12])[C@@:49]4([H])[CH2:18][CH2:31][C@@:44]56[CH3:22])[C@@H:105](O[CH3:53])O7', '60 66 H 23.24 -6.99 H 17.56 -14.15 H 22.50 -10.57 H 16.22 -16.44 H 21.16 -12.16 C:21001 18.95 -7.49 C:27 25.67 -9.39 C:26 26.88 -7.29 C:206 13.72 -6.86 C:29 14.17 -17.29 C:28 15.72 -17.34 C:30 20.10 -14.59 C:19 16.22 -12.39 C:18 20.10 -10.21 O 11.27 -5.45 O 8.86 -6.86 O 7.65 -16.01 O 7.65 -13.17 O 8.86 -9.68 O 10.06 -17.39 C:7 18.81 -15.34 C:24 24.45 -7.29 C:6 17.53 -16.06 C:2 13.70 -13.85 C:106 10.06 -11.79 C:1 14.99 -13.09 C:11 17.53 -11.66 C:16 22.28 -12.39 C:15 21.45 -13.53 C:12 18.81 -10.92 C:22 23.24 -9.39 O 19.65 -8.71 O 11.27 -11.08 O 12.50 -8.97 O 11.27 -13.89 O 12.50 -16.06 O 21.88 -7.55 C:25 25.67 -7.99 C:8 18.81 -13.85 C:205 12.50 -7.57 C:204 11.27 -6.86 C:203 10.06 -7.57 C:103 8.86 -15.29 C:104 8.86 -13.89 C:202 10.06 -8.97 C:102 10.06 -15.99 C:105 10.06 -13.17 C:201 11.27 -9.68 C:101 11.27 -15.29 C:3 13.70 -15.34 C:21 21.06 -8.71 C:23 23.24 -7.99 C:4 14.99 -16.06 C:9 17.53 -13.09 C:20 21.88 -9.84 C:5 16.22 -15.34 C:17 21.45 -11.23 C:14 20.08 -13.09 C:10 16.22 -13.85 C:13 20.08 -11.66 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -1 53 11 -2 58 12 -1 59 13 -1 60 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -2 46 20 -2 21 23 1 21 39 2 22 38 2 22 52 1 23 56 1 24 26 1 24 50 1 25 33 1 47 25 -1 26 59 1 27 30 1 27 54 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 51 32 -1 48 33 -1 34 40 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 48 1 46 49 1 50 53 1 51 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', '60 66 H 23.24 -6.99 H 17.56 -14.15 H 22.50 -10.57 H 16.22 -16.44 H 21.16 -12.16 C 18.95 -7.49 C 25.67 -9.39 C 26.88 -7.29 C 13.72 -6.86 C 14.17 -17.29 C 15.72 -17.34 C 20.10 -14.59 C 16.22 -12.39 C 20.10 -10.21 O 11.27 -5.45 O 8.86 -6.86 O 7.65 -16.01 O 7.65 -13.17 O 8.86 -9.68 O 10.06 -17.39 C 18.81 -15.34 C 24.45 -7.29 C 17.53 -16.06 C 13.70 -13.85 C 10.06 -11.79 C 14.99 -13.09 C 17.53 -11.66 C 22.28 -12.39 C 21.45 -13.53 C 18.81 -10.92 C 23.24 -9.39 O 19.65 -8.71 O 11.27 -11.08 O 12.50 -8.97 O 11.27 -13.89 O 12.50 -16.06 O 21.88 -7.55 C 25.67 -7.99 C 18.81 -13.85 C 12.50 -7.57 C 11.27 -6.86 C 10.06 -7.57 C 8.86 -15.29 C 8.86 -13.89 C 10.06 -8.97 C 10.06 -15.99 C 10.06 -13.17 C 11.27 -9.68 C 11.27 -15.29 C 13.70 -15.34 C 21.06 -8.71 C 23.24 -7.99 C 14.99 -16.06 C 17.53 -13.09 C 21.88 -9.84 C 16.22 -15.34 C 21.45 -11.23 C 20.08 -13.09 C 16.22 -13.85 C 20.08 -11.66 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -1 53 11 -2 58 12 -1 59 13 -1 60 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -2 46 20 -2 21 23 1 21 39 2 22 38 2 22 52 1 23 56 1 24 26 1 24 50 1 25 33 1 47 25 -1 26 59 1 27 30 1 27 54 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 51 32 -1 48 33 -1 34 40 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 48 1 46 49 1 50 53 1 51 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', '60 66 H 23.24 -6.99 H 17.56 -14.15 H 22.50 -10.57 H 16.22 -16.44 H 21.16 -12.16 C:53 18.95 -7.49 C:17 25.67 -9.39 C:25 26.88 -7.29 C:17 13.72 -6.86 C:15 14.17 -17.29 C:27 15.72 -17.34 C:27 20.10 -14.59 C:12 16.22 -12.39 C:22 20.10 -10.21 O 11.27 -5.45 O 8.86 -6.86 O 7.65 -16.01 O 7.65 -13.17 O 8.86 -9.68 O 10.06 -17.39 C:118 18.81 -15.34 C:127 24.45 -7.29 C:24 17.53 -16.06 C:27 13.70 -13.85 C:67 10.06 -11.79 C:37 14.99 -13.09 C:18 17.53 -11.66 C:27 22.28 -12.39 C:34 21.45 -13.53 C:31 18.81 -10.92 C:36 23.24 -9.39 O 19.65 -8.71 O 11.27 -11.08 O 12.50 -8.97 O 11.27 -13.89 O 12.50 -16.06 O 21.88 -7.55 C:135 25.67 -7.99 C:146 18.81 -13.85 C:69 12.50 -7.57 C:73 11.27 -6.86 C:71 10.06 -7.57 C:74 8.86 -15.29 C:71 8.86 -13.89 C:71 10.06 -8.97 C:77 10.06 -15.99 C:75 10.06 -13.17 C:101 11.27 -9.68 C:106 11.27 -15.29 C:90 13.70 -15.34 C:105 21.06 -8.71 C:73 23.24 -7.99 C:39 14.99 -16.06 C:49 17.53 -13.09 C:46 21.88 -9.84 C:51 16.22 -15.34 C:46 21.45 -11.23 C:51 20.08 -13.09 C:35 16.22 -13.85 C:44 20.08 -11.66 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -1 53 11 -2 58 12 -1 59 13 -1 60 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -2 46 20 -2 21 23 1 21 39 2 22 38 2 22 52 1 23 56 1 24 26 1 24 50 1 25 33 1 47 25 -1 26 59 1 27 30 1 27 54 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 51 32 -1 48 33 -1 34 40 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 48 1 46 49 1 50 53 1 51 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', 'C43H70O12', 778.493, 'M', 'np06_763_1', 4631, '', '', '1', 47, NULL, NULL),
(18390, 'Sapinmusaponin G', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:23]7([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]5([H])[CH2:16][CH2:15][C@:14]6([CH3:30])[C:8]4=[CH:7][CH2:6][C@@:5]3([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@@:13]56[CH3:18])[C@H:21](O[CH3:21001])O7', '[H][C@@]7(C=C(C)C)C[C@@]([H])([C@]5([H])CC[C@]6(C)C4=CC[C@@]3([H])[C@@](C)(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@@]4([H])CC[C@@]56C)[C@H](OC)O7', '[H][C@@:76]7([CH:128]=[C:134]([CH3:25])[CH3:17])[CH2:36][C@@:48]([H])([C@:49]5([H])[CH2:28][CH2:34][C@:51]6([CH3:27])[C:146]4=[CH:118][CH2:24][C@@:51]3([H])[C@@:39]([CH3:27])([CH3:15])[C@@H:90](O[C@@H:106]2O[C@H:75]([CH2:67]O[C@@H:101]1O[C@@H:69]([CH3:17])[C@H:73](O)[C@@H:71](O)[C@H:71]1O)[C@@H:71](O)[C@H:74](O)[C@H:77]2O)[CH2:27][CH2:37][C@:35]3([CH3:13])[C@@:49]4([H])[CH2:18][CH2:33][C@@:44]56[CH3:22])[C@H:108](O[CH3:54])O7', '60 66 H 23.24 -6.99 H 17.56 -14.15 H 22.50 -10.57 H 16.22 -16.44 H 21.16 -12.16 C:21001 18.95 -7.49 C:26 26.88 -7.29 C:27 25.67 -9.39 C:206 13.72 -6.86 C:28 15.72 -17.34 C:29 14.17 -17.29 C:30 20.10 -14.59 C:19 16.22 -12.39 C:18 20.10 -10.21 O 11.27 -5.45 O 8.86 -6.86 O 7.65 -16.01 O 7.65 -13.17 O 8.86 -9.68 O 10.06 -17.39 C:7 18.81 -15.34 C:24 24.45 -7.29 C:6 17.53 -16.06 C:2 13.70 -13.85 C:106 10.06 -11.79 C:1 14.99 -13.09 C:11 17.53 -11.66 C:16 22.28 -12.39 C:15 21.45 -13.53 C:12 18.81 -10.92 C:22 23.24 -9.39 O 19.65 -8.71 O 11.27 -11.08 O 12.50 -8.97 O 11.27 -13.89 O 12.50 -16.06 O 21.88 -7.55 C:25 25.67 -7.99 C:8 18.81 -13.85 C:205 12.50 -7.57 C:204 11.27 -6.86 C:203 10.06 -7.57 C:103 8.86 -15.29 C:104 8.86 -13.89 C:202 10.06 -8.97 C:102 10.06 -15.99 C:105 10.06 -13.17 C:201 11.27 -9.68 C:101 11.27 -15.29 C:3 13.70 -15.34 C:21 21.06 -8.71 C:23 23.24 -7.99 C:4 14.99 -16.06 C:9 17.53 -13.09 C:20 21.88 -9.84 C:5 16.22 -15.34 C:17 21.45 -11.23 C:14 20.08 -13.09 C:10 16.22 -13.85 C:13 20.08 -11.66 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -2 53 11 -1 58 12 -1 59 13 -1 60 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -2 46 20 -2 21 23 1 21 39 2 22 38 2 22 52 1 23 56 1 24 26 1 24 50 1 25 33 1 47 25 -1 26 59 1 27 30 1 27 54 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 51 32 -2 48 33 -1 34 40 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 48 1 46 49 1 50 53 1 51 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', '60 66 H 23.24 -6.99 H 17.56 -14.15 H 22.50 -10.57 H 16.22 -16.44 H 21.16 -12.16 C 18.95 -7.49 C 26.88 -7.29 C 25.67 -9.39 C 13.72 -6.86 C 15.72 -17.34 C 14.17 -17.29 C 20.10 -14.59 C 16.22 -12.39 C 20.10 -10.21 O 11.27 -5.45 O 8.86 -6.86 O 7.65 -16.01 O 7.65 -13.17 O 8.86 -9.68 O 10.06 -17.39 C 18.81 -15.34 C 24.45 -7.29 C 17.53 -16.06 C 13.70 -13.85 C 10.06 -11.79 C 14.99 -13.09 C 17.53 -11.66 C 22.28 -12.39 C 21.45 -13.53 C 18.81 -10.92 C 23.24 -9.39 O 19.65 -8.71 O 11.27 -11.08 O 12.50 -8.97 O 11.27 -13.89 O 12.50 -16.06 O 21.88 -7.55 C 25.67 -7.99 C 18.81 -13.85 C 12.50 -7.57 C 11.27 -6.86 C 10.06 -7.57 C 8.86 -15.29 C 8.86 -13.89 C 10.06 -8.97 C 10.06 -15.99 C 10.06 -13.17 C 11.27 -9.68 C 11.27 -15.29 C 13.70 -15.34 C 21.06 -8.71 C 23.24 -7.99 C 14.99 -16.06 C 17.53 -13.09 C 21.88 -9.84 C 16.22 -15.34 C 21.45 -11.23 C 20.08 -13.09 C 16.22 -13.85 C 20.08 -11.66 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -2 53 11 -1 58 12 -1 59 13 -1 60 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -2 46 20 -2 21 23 1 21 39 2 22 38 2 22 52 1 23 56 1 24 26 1 24 50 1 25 33 1 47 25 -1 26 59 1 27 30 1 27 54 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 51 32 -2 48 33 -1 34 40 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 48 1 46 49 1 50 53 1 51 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', '60 66 H 23.24 -6.99 H 17.56 -14.15 H 22.50 -10.57 H 16.22 -16.44 H 21.16 -12.16 C:54 18.95 -7.49 C:25 26.88 -7.29 C:17 25.67 -9.39 C:17 13.72 -6.86 C:27 15.72 -17.34 C:15 14.17 -17.29 C:27 20.10 -14.59 C:13 16.22 -12.39 C:22 20.10 -10.21 O 11.27 -5.45 O 8.86 -6.86 O 7.65 -16.01 O 7.65 -13.17 O 8.86 -9.68 O 10.06 -17.39 C:118 18.81 -15.34 C:128 24.45 -7.29 C:24 17.53 -16.06 C:27 13.70 -13.85 C:67 10.06 -11.79 C:37 14.99 -13.09 C:18 17.53 -11.66 C:28 22.28 -12.39 C:34 21.45 -13.53 C:33 18.81 -10.92 C:36 23.24 -9.39 O 19.65 -8.71 O 11.27 -11.08 O 12.50 -8.97 O 11.27 -13.89 O 12.50 -16.06 O 21.88 -7.55 C:134 25.67 -7.99 C:146 18.81 -13.85 C:69 12.50 -7.57 C:73 11.27 -6.86 C:71 10.06 -7.57 C:74 8.86 -15.29 C:71 8.86 -13.89 C:71 10.06 -8.97 C:77 10.06 -15.99 C:75 10.06 -13.17 C:101 11.27 -9.68 C:106 11.27 -15.29 C:90 13.70 -15.34 C:108 21.06 -8.71 C:76 23.24 -7.99 C:39 14.99 -16.06 C:49 17.53 -13.09 C:48 21.88 -9.84 C:51 16.22 -15.34 C:49 21.45 -11.23 C:51 20.08 -13.09 C:35 16.22 -13.85 C:44 20.08 -11.66 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -2 53 11 -1 58 12 -1 59 13 -1 60 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -2 46 20 -2 21 23 1 21 39 2 22 38 2 22 52 1 23 56 1 24 26 1 24 50 1 25 33 1 47 25 -1 26 59 1 27 30 1 27 54 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 51 32 -2 48 33 -1 34 40 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 45 1 43 44 1 43 46 1 44 47 1 45 48 1 46 49 1 50 53 1 51 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', 'C43H70O12', 778.493, 'M', 'np06_763_2', 4631, '', '', '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
(18391, 'Sapinmusaponin H', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:23]7([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]5([H])[CH2:16][CH2:15][C@:14]6([CH3:30])[C:8]4=[CH:7][CH2:6][C@@:5]3([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O[C@@H:201]2O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]2O)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@@:13]56[CH3:18])[C@H:21](O[CH3:21001])O7', '[H][C@@]7(C=C(C)C)C[C@@]([H])([C@]5([H])CC[C@]6(C)C4=CC[C@@]3([H])[C@@](C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC[C@]3(C)[C@@]4([H])CC[C@@]56C)[C@H](OC)O7', '[H][C@@:76]7([CH:128]=[C:134]([CH3:25])[CH3:17])[CH2:36][C@@:48]([H])([C@:48]5([H])[CH2:28][CH2:34][C@:51]6([CH3:27])[C:146]4=[CH:118][CH2:24][C@@:52]3([H])[C@@:39]([CH3:27])([CH3:15])[C@@H:89](O[C@@H:104]1O[C@H:76]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:78]1O[C@@H:101]2O[C@@H:69]([CH3:17])[C@H:73](O)[C@@H:71](O)[C@H:71]2O)[CH2:27][CH2:37][C@:35]3([CH3:13])[C@@:49]4([H])[CH2:18][CH2:33][C@@:44]56[CH3:22])[C@H:108](O[CH3:54])O7', '60 66 H 24.47 -4.13 H 18.80 -11.30 H 23.73 -7.72 H 17.46 -13.59 H 22.38 -9.31 C:21001 20.19 -4.63 C:26 28.10 -4.43 C:27 26.90 -6.54 C:206 6.44 -14.54 C:28 16.95 -14.49 C:29 15.40 -14.44 C:30 21.33 -11.74 C:19 17.46 -9.54 C:18 21.33 -7.36 O 12.50 -8.23 O 6.44 -17.35 O 8.86 -18.75 O 8.86 -10.32 O 11.29 -17.35 O 8.86 -13.16 C:7 20.05 -12.49 C:24 25.68 -4.43 C:106 11.29 -8.94 C:6 18.77 -13.21 C:2 14.93 -11.00 C:11 18.77 -8.81 C:1 16.22 -10.24 C:16 23.51 -9.54 C:15 22.67 -10.68 C:12 20.05 -8.07 C:22 24.47 -6.54 O 20.89 -5.85 O 8.86 -14.54 O 12.50 -11.04 O 13.73 -13.21 O 11.29 -14.54 O 23.11 -4.69 C:25 26.90 -5.13 C:8 20.05 -11.00 C:205 7.65 -15.24 C:204 7.65 -16.65 C:203 8.86 -17.35 C:104 10.08 -11.04 C:202 10.08 -16.65 C:103 10.08 -12.44 C:105 11.29 -10.32 C:201 10.08 -15.24 C:101 12.50 -12.44 C:3 14.93 -12.49 C:21 22.29 -5.85 C:102 11.29 -13.16 C:23 24.47 -5.13 C:4 16.22 -13.21 C:9 18.77 -10.24 C:20 23.11 -6.99 C:5 17.46 -12.49 C:17 22.67 -8.38 C:14 21.33 -10.24 C:10 17.46 -11.00 C:13 21.33 -8.81 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -2 53 11 -1 58 12 -1 59 13 -1 60 14 -2 15 23 1 41 16 -1 42 17 -2 43 18 -2 44 19 -2 45 20 -1 21 24 1 21 39 2 22 38 2 22 52 1 46 23 -1 24 56 1 25 27 1 25 49 1 26 30 1 26 54 1 27 59 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 50 32 -2 33 40 1 33 47 1 34 46 1 34 48 1 48 35 -1 49 35 -1 47 36 -1 51 36 -2 37 50 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 44 1 43 45 1 43 46 1 44 47 1 45 51 1 48 51 1 49 53 1 50 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', '60 66 H 24.47 -4.13 H 18.80 -11.30 H 23.73 -7.72 H 17.46 -13.59 H 22.38 -9.31 C 20.19 -4.63 C 28.10 -4.43 C 26.90 -6.54 C 6.44 -14.54 C 16.95 -14.49 C 15.40 -14.44 C 21.33 -11.74 C 17.46 -9.54 C 21.33 -7.36 O 12.50 -8.23 O 6.44 -17.35 O 8.86 -18.75 O 8.86 -10.32 O 11.29 -17.35 O 8.86 -13.16 C 20.05 -12.49 C 25.68 -4.43 C 11.29 -8.94 C 18.77 -13.21 C 14.93 -11.00 C 18.77 -8.81 C 16.22 -10.24 C 23.51 -9.54 C 22.67 -10.68 C 20.05 -8.07 C 24.47 -6.54 O 20.89 -5.85 O 8.86 -14.54 O 12.50 -11.04 O 13.73 -13.21 O 11.29 -14.54 O 23.11 -4.69 C 26.90 -5.13 C 20.05 -11.00 C 7.65 -15.24 C 7.65 -16.65 C 8.86 -17.35 C 10.08 -11.04 C 10.08 -16.65 C 10.08 -12.44 C 11.29 -10.32 C 10.08 -15.24 C 12.50 -12.44 C 14.93 -12.49 C 22.29 -5.85 C 11.29 -13.16 C 24.47 -5.13 C 16.22 -13.21 C 18.77 -10.24 C 23.11 -6.99 C 17.46 -12.49 C 22.67 -8.38 C 21.33 -10.24 C 17.46 -11.00 C 21.33 -8.81 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -2 53 11 -1 58 12 -1 59 13 -1 60 14 -2 15 23 1 41 16 -1 42 17 -2 43 18 -2 44 19 -2 45 20 -1 21 24 1 21 39 2 22 38 2 22 52 1 46 23 -1 24 56 1 25 27 1 25 49 1 26 30 1 26 54 1 27 59 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 50 32 -2 33 40 1 33 47 1 34 46 1 34 48 1 48 35 -1 49 35 -1 47 36 -1 51 36 -2 37 50 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 44 1 43 45 1 43 46 1 44 47 1 45 51 1 48 51 1 49 53 1 50 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', '60 66 H 24.47 -4.13 H 18.80 -11.30 H 23.73 -7.72 H 17.46 -13.59 H 22.38 -9.31 C:54 20.19 -4.63 C:25 28.10 -4.43 C:17 26.90 -6.54 C:17 6.44 -14.54 C:27 16.95 -14.49 C:15 15.40 -14.44 C:27 21.33 -11.74 C:13 17.46 -9.54 C:22 21.33 -7.36 O 12.50 -8.23 O 6.44 -17.35 O 8.86 -18.75 O 8.86 -10.32 O 11.29 -17.35 O 8.86 -13.16 C:118 20.05 -12.49 C:128 25.68 -4.43 C:62 11.29 -8.94 C:24 18.77 -13.21 C:27 14.93 -11.00 C:18 18.77 -8.81 C:37 16.22 -10.24 C:28 23.51 -9.54 C:34 22.67 -10.68 C:33 20.05 -8.07 C:36 24.47 -6.54 O 20.89 -5.85 O 8.86 -14.54 O 12.50 -11.04 O 13.73 -13.21 O 11.29 -14.54 O 23.11 -4.69 C:134 26.90 -5.13 C:146 20.05 -11.00 C:69 7.65 -15.24 C:73 7.65 -16.65 C:71 8.86 -17.35 C:71 10.08 -11.04 C:71 10.08 -16.65 C:78 10.08 -12.44 C:76 11.29 -10.32 C:101 10.08 -15.24 C:104 12.50 -12.44 C:89 14.93 -12.49 C:108 22.29 -5.85 C:78 11.29 -13.16 C:76 24.47 -5.13 C:39 16.22 -13.21 C:49 18.77 -10.24 C:48 23.11 -6.99 C:52 17.46 -12.49 C:48 22.67 -8.38 C:51 21.33 -10.24 C:35 17.46 -11.00 C:44 21.33 -8.81 52 1 -1 54 2 -2 55 3 -2 56 4 -2 57 5 -1 6 32 1 7 38 1 8 38 1 40 9 -2 53 10 -2 53 11 -1 58 12 -1 59 13 -1 60 14 -2 15 23 1 41 16 -1 42 17 -2 43 18 -2 44 19 -2 45 20 -1 21 24 1 21 39 2 22 38 2 22 52 1 46 23 -1 24 56 1 25 27 1 25 49 1 26 30 1 26 54 1 27 59 1 28 29 1 28 57 1 29 58 1 30 60 1 31 52 1 31 55 1 50 32 -2 33 40 1 33 47 1 34 46 1 34 48 1 48 35 -1 49 35 -1 47 36 -1 51 36 -2 37 50 1 37 52 1 39 54 1 39 58 1 40 41 1 41 42 1 42 44 1 43 45 1 43 46 1 44 47 1 45 51 1 48 51 1 49 53 1 50 55 1 53 56 1 54 59 1 55 57 1 56 59 1 57 60 1 58 60 1', 'C43H70O12', 778.493, 'M', 'np06_763_3', 4631, '', '', '1', 47, NULL, NULL),
(18392, 'Sapinmusaponin I', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:23]8([CH:24]=[C:25]([CH3:27])[CH3:26])[CH2:22][C@@:20]([H])([C@:17]6([H])[CH2:16][CH2:15][C@:14]7([CH3:30])[C:8]5=[CH:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]3O)[CH2:2][CH2:1][C@:10]4([CH3:19])[C@@:9]5([H])[CH2:11][CH2:12][C@@:13]67[CH3:18])[C@@H:21](O[CH3:21001])O8', '[H][C@@]8(C=C(C)C)C[C@@]([H])([C@]6([H])CC[C@]7(C)C5=CC[C@@]4([H])[C@](C)(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@@]5([H])CC[C@@]67C)[C@@H](OC)O8', '[H][C@@:75]8([CH:128]=[C:136]([CH3:18])[CH3:26])[CH2:37][C@@:47]([H])([C@:47]6([H])[CH2:28][CH2:35][C@:52]7([CH3:28])[C:147]5=[CH:119][CH2:25][C@@:53]4([H])[C@:40]([CH3:16])([CH3:28])[C@@H:91](O[C@@H:106]2O[C@H:76]([CH2:68]O[C@@H:102]1O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]1O)[C@@H:72](O)[C@H:79](O)[C@H:80]2O[C@@H:102]3O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]3O)[CH2:28][CH2:39][C@:36]4([CH3:14])[C@@:50]5([H])[CH2:19][CH2:32][C@@:45]67[CH3:24])[C@@H:106](O[CH3:54])O8', '70 77 H 24.46 -4.91 H 18.79 -12.08 H 23.72 -8.50 H 17.45 -14.37 H 22.37 -10.09 C:21001 20.18 -5.41 C:27 26.89 -7.32 C:26 28.07 -5.21 C:306 14.93 -4.78 C:206 6.44 -15.32 C:29 15.40 -15.22 C:28 16.95 -15.27 C:30 21.32 -12.52 C:19 17.45 -10.32 C:18 21.32 -8.14 O 12.50 -3.37 O 6.44 -18.12 O 10.08 -4.78 O 8.86 -19.52 O 8.86 -11.10 O 10.08 -7.61 O 11.29 -18.12 O 8.86 -13.94 C:7 20.04 -13.27 C:24 25.67 -5.21 C:6 18.76 -13.99 C:2 14.93 -11.78 C:106 11.29 -9.72 C:1 16.22 -11.02 C:11 18.76 -9.59 C:16 23.50 -10.32 C:15 22.66 -11.46 C:12 20.04 -8.85 C:22 24.46 -7.32 O 20.88 -6.63 O 12.50 -9.01 O 13.73 -6.90 O 8.86 -15.32 O 12.50 -11.82 O 13.73 -13.99 O 11.29 -15.32 O 23.10 -5.47 C:25 26.89 -5.91 C:8 20.04 -11.78 C:305 13.73 -5.49 C:205 7.65 -16.02 C:304 12.50 -4.78 C:204 7.65 -17.42 C:303 11.29 -5.49 C:203 8.86 -18.12 C:104 10.08 -11.82 C:302 11.29 -6.90 C:202 10.08 -17.42 C:103 10.08 -13.22 C:105 11.29 -11.10 C:301 12.50 -7.61 C:201 10.08 -16.02 C:101 12.50 -13.22 C:3 14.93 -13.27 C:21 22.28 -6.63 C:102 11.29 -13.94 C:23 24.46 -5.91 C:4 16.22 -13.99 C:9 18.76 -11.02 C:20 23.10 -7.77 C:5 17.45 -13.27 C:17 22.66 -9.16 C:14 21.32 -11.02 C:10 17.45 -11.78 C:13 21.32 -9.59 62 1 -1 64 2 -2 65 3 -2 66 4 -2 67 5 -1 6 35 1 7 43 1 8 43 1 45 9 -2 46 10 -2 63 11 -1 63 12 -2 68 13 -1 69 14 -1 70 15 -2 47 16 -1 48 17 -1 49 18 -2 50 19 -2 51 20 -2 52 21 -2 53 22 -2 54 23 -1 24 26 1 24 44 2 25 43 2 25 62 1 26 66 1 27 29 1 27 59 1 28 36 1 55 28 -1 29 69 1 30 33 1 30 64 1 31 32 1 31 67 1 32 68 1 33 70 1 34 62 1 34 65 1 60 35 -1 56 36 -1 37 45 1 37 56 1 38 46 1 38 57 1 39 55 1 39 58 1 58 40 -1 59 40 -1 57 41 -1 61 41 -2 42 60 1 42 62 1 44 64 1 44 68 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 61 1 58 61 1 59 63 1 60 65 1 63 66 1 64 69 1 65 67 1 66 69 1 67 70 1 68 70 1', '70 77 H 24.46 -4.91 H 18.79 -12.08 H 23.72 -8.50 H 17.45 -14.37 H 22.37 -10.09 C 20.18 -5.41 C 26.89 -7.32 C 28.07 -5.21 C 14.93 -4.78 C 6.44 -15.32 C 15.40 -15.22 C 16.95 -15.27 C 21.32 -12.52 C 17.45 -10.32 C 21.32 -8.14 O 12.50 -3.37 O 6.44 -18.12 O 10.08 -4.78 O 8.86 -19.52 O 8.86 -11.10 O 10.08 -7.61 O 11.29 -18.12 O 8.86 -13.94 C 20.04 -13.27 C 25.67 -5.21 C 18.76 -13.99 C 14.93 -11.78 C 11.29 -9.72 C 16.22 -11.02 C 18.76 -9.59 C 23.50 -10.32 C 22.66 -11.46 C 20.04 -8.85 C 24.46 -7.32 O 20.88 -6.63 O 12.50 -9.01 O 13.73 -6.90 O 8.86 -15.32 O 12.50 -11.82 O 13.73 -13.99 O 11.29 -15.32 O 23.10 -5.47 C 26.89 -5.91 C 20.04 -11.78 C 13.73 -5.49 C 7.65 -16.02 C 12.50 -4.78 C 7.65 -17.42 C 11.29 -5.49 C 8.86 -18.12 C 10.08 -11.82 C 11.29 -6.90 C 10.08 -17.42 C 10.08 -13.22 C 11.29 -11.10 C 12.50 -7.61 C 10.08 -16.02 C 12.50 -13.22 C 14.93 -13.27 C 22.28 -6.63 C 11.29 -13.94 C 24.46 -5.91 C 16.22 -13.99 C 18.76 -11.02 C 23.10 -7.77 C 17.45 -13.27 C 22.66 -9.16 C 21.32 -11.02 C 17.45 -11.78 C 21.32 -9.59 62 1 -1 64 2 -2 65 3 -2 66 4 -2 67 5 -1 6 35 1 7 43 1 8 43 1 45 9 -2 46 10 -2 63 11 -1 63 12 -2 68 13 -1 69 14 -1 70 15 -2 47 16 -1 48 17 -1 49 18 -2 50 19 -2 51 20 -2 52 21 -2 53 22 -2 54 23 -1 24 26 1 24 44 2 25 43 2 25 62 1 26 66 1 27 29 1 27 59 1 28 36 1 55 28 -1 29 69 1 30 33 1 30 64 1 31 32 1 31 67 1 32 68 1 33 70 1 34 62 1 34 65 1 60 35 -1 56 36 -1 37 45 1 37 56 1 38 46 1 38 57 1 39 55 1 39 58 1 58 40 -1 59 40 -1 57 41 -1 61 41 -2 42 60 1 42 62 1 44 64 1 44 68 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 61 1 58 61 1 59 63 1 60 65 1 63 66 1 64 69 1 65 67 1 66 69 1 67 70 1 68 70 1', '70 77 H 24.46 -4.91 H 18.79 -12.08 H 23.72 -8.50 H 17.45 -14.37 H 22.37 -10.09 C:54 20.18 -5.41 C:18 26.89 -7.32 C:26 28.07 -5.21 C:18 14.93 -4.78 C:18 6.44 -15.32 C:16 15.40 -15.22 C:28 16.95 -15.27 C:28 21.32 -12.52 C:14 17.45 -10.32 C:24 21.32 -8.14 O 12.50 -3.37 O 6.44 -18.12 O 10.08 -4.78 O 8.86 -19.52 O 8.86 -11.10 O 10.08 -7.61 O 11.29 -18.12 O 8.86 -13.94 C:119 20.04 -13.27 C:128 25.67 -5.21 C:25 18.76 -13.99 C:28 14.93 -11.78 C:68 11.29 -9.72 C:39 16.22 -11.02 C:19 18.76 -9.59 C:28 23.50 -10.32 C:35 22.66 -11.46 C:32 20.04 -8.85 C:37 24.46 -7.32 O 20.88 -6.63 O 12.50 -9.01 O 13.73 -6.90 O 8.86 -15.32 O 12.50 -11.82 O 13.73 -13.99 O 11.29 -15.32 O 23.10 -5.47 C:136 26.89 -5.91 C:147 20.04 -11.78 C:70 13.73 -5.49 C:70 7.65 -16.02 C:74 12.50 -4.78 C:74 7.65 -17.42 C:72 11.29 -5.49 C:72 8.86 -18.12 C:72 10.08 -11.82 C:72 11.29 -6.90 C:72 10.08 -17.42 C:79 10.08 -13.22 C:76 11.29 -11.10 C:102 12.50 -7.61 C:102 10.08 -16.02 C:106 12.50 -13.22 C:91 14.93 -13.27 C:106 22.28 -6.63 C:80 11.29 -13.94 C:75 24.46 -5.91 C:40 16.22 -13.99 C:50 18.76 -11.02 C:47 23.10 -7.77 C:53 17.45 -13.27 C:47 22.66 -9.16 C:52 21.32 -11.02 C:36 17.45 -11.78 C:45 21.32 -9.59 62 1 -1 64 2 -2 65 3 -2 66 4 -2 67 5 -1 6 35 1 7 43 1 8 43 1 45 9 -2 46 10 -2 63 11 -1 63 12 -2 68 13 -1 69 14 -1 70 15 -2 47 16 -1 48 17 -1 49 18 -2 50 19 -2 51 20 -2 52 21 -2 53 22 -2 54 23 -1 24 26 1 24 44 2 25 43 2 25 62 1 26 66 1 27 29 1 27 59 1 28 36 1 55 28 -1 29 69 1 30 33 1 30 64 1 31 32 1 31 67 1 32 68 1 33 70 1 34 62 1 34 65 1 60 35 -1 56 36 -1 37 45 1 37 56 1 38 46 1 38 57 1 39 55 1 39 58 1 58 40 -1 59 40 -1 57 41 -1 61 41 -2 42 60 1 42 62 1 44 64 1 44 68 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 61 1 58 61 1 59 63 1 60 65 1 63 66 1 64 69 1 65 67 1 66 69 1 67 70 1 68 70 1', 'C49H80O16', 924.554, 'M', 'np06_763_4', 4631, '', '', '1', 47, NULL, NULL),
(18393, 'Sapinmusaponin J', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:23]8([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]6([H])[CH2:16][CH2:15][C@:14]7([CH3:30])[C:8]5=[CH:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]3O)[CH2:2][CH2:1][C@:10]4([CH3:19])[C@@:9]5([H])[CH2:11][CH2:12][C@@:13]67[CH3:18])[C@H:21](O[CH3:21001])O8', '[H][C@@]8(C=C(C)C)C[C@@]([H])([C@]6([H])CC[C@]7(C)C5=CC[C@@]4([H])[C@@](C)(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]4(C)[C@@]5([H])CC[C@@]67C)[C@H](OC)O8', '[H][C@@:77]8([CH:129]=[C:136]([CH3:26])[CH3:18])[CH2:37][C@@:50]([H])([C@:50]6([H])[CH2:29][CH2:35][C@:52]7([CH3:28])[C:147]5=[CH:119][CH2:25][C@@:53]4([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:91](O[C@@H:106]2O[C@H:76]([CH2:68]O[C@@H:102]1O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]1O)[C@@H:72](O)[C@H:79](O)[C@H:80]2O[C@@H:102]3O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]3O)[CH2:28][CH2:39][C@:36]4([CH3:14])[C@@:50]5([H])[CH2:19][CH2:34][C@@:45]67[CH3:23])[C@H:109](O[CH3:55])O8', '70 77 H 24.46 -4.91 H 18.79 -12.08 H 23.72 -8.50 H 17.45 -14.37 H 22.37 -10.09 C:21001 20.18 -5.41 C:26 28.08 -5.21 C:27 26.89 -7.32 C:306 14.93 -4.78 C:206 6.44 -15.32 C:28 16.95 -15.27 C:29 15.40 -15.22 C:30 21.32 -12.52 C:19 17.45 -10.32 C:18 21.32 -8.14 O 12.50 -3.37 O 6.44 -18.12 O 10.08 -4.78 O 8.86 -19.52 O 8.86 -11.10 O 10.09 -7.61 O 11.29 -18.12 O 8.86 -13.94 C:7 20.04 -13.27 C:24 25.67 -5.21 C:6 18.76 -13.99 C:2 14.93 -11.78 C:106 11.29 -9.72 C:1 16.22 -11.02 C:11 18.76 -9.59 C:16 23.50 -10.32 C:15 22.66 -11.46 C:12 20.04 -8.85 C:22 24.46 -7.32 O 20.88 -6.63 O 12.50 -9.01 O 13.73 -6.90 O 8.86 -15.32 O 12.50 -11.82 O 13.73 -13.99 O 11.29 -15.32 O 23.10 -5.47 C:25 26.89 -5.91 C:8 20.04 -11.78 C:305 13.73 -5.49 C:205 7.65 -16.02 C:304 12.50 -4.78 C:204 7.65 -17.42 C:303 11.29 -5.49 C:203 8.86 -18.12 C:104 10.08 -11.82 C:302 11.29 -6.90 C:202 10.08 -17.42 C:103 10.09 -13.22 C:105 11.29 -11.10 C:301 12.50 -7.61 C:201 10.08 -16.02 C:101 12.50 -13.22 C:3 14.93 -13.27 C:21 22.28 -6.63 C:102 11.29 -13.92 C:23 24.46 -5.91 C:4 16.22 -13.99 C:9 18.76 -11.02 C:20 23.10 -7.77 C:5 17.45 -13.27 C:17 22.66 -9.16 C:14 21.32 -11.02 C:10 17.45 -11.78 C:13 21.32 -9.59 62 1 -1 64 2 -2 65 3 -2 66 4 -2 67 5 -1 6 35 1 7 43 1 8 43 1 45 9 -2 46 10 -2 63 11 -2 63 12 -1 68 13 -1 69 14 -1 70 15 -2 47 16 -1 48 17 -1 49 18 -2 50 19 -2 51 20 -2 52 21 -2 53 22 -2 54 23 -1 24 26 1 24 44 2 25 43 2 25 62 1 26 66 1 27 29 1 27 59 1 28 36 1 55 28 -1 29 69 1 30 33 1 30 64 1 31 32 1 31 67 1 32 68 1 33 70 1 34 62 1 34 65 1 60 35 -2 56 36 -1 37 45 1 37 56 1 38 46 1 38 57 1 39 55 1 39 58 1 58 40 -1 59 40 -1 57 41 -1 61 41 -2 42 60 1 42 62 1 44 64 1 44 68 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 61 1 58 61 1 59 63 1 60 65 1 63 66 1 64 69 1 65 67 1 66 69 1 67 70 1 68 70 1', '70 77 H 24.46 -4.91 H 18.79 -12.08 H 23.72 -8.50 H 17.45 -14.37 H 22.37 -10.09 C 20.18 -5.41 C 28.08 -5.21 C 26.89 -7.32 C 14.93 -4.78 C 6.44 -15.32 C 16.95 -15.27 C 15.40 -15.22 C 21.32 -12.52 C 17.45 -10.32 C 21.32 -8.14 O 12.50 -3.37 O 6.44 -18.12 O 10.08 -4.78 O 8.86 -19.52 O 8.86 -11.10 O 10.09 -7.61 O 11.29 -18.12 O 8.86 -13.94 C 20.04 -13.27 C 25.67 -5.21 C 18.76 -13.99 C 14.93 -11.78 C 11.29 -9.72 C 16.22 -11.02 C 18.76 -9.59 C 23.50 -10.32 C 22.66 -11.46 C 20.04 -8.85 C 24.46 -7.32 O 20.88 -6.63 O 12.50 -9.01 O 13.73 -6.90 O 8.86 -15.32 O 12.50 -11.82 O 13.73 -13.99 O 11.29 -15.32 O 23.10 -5.47 C 26.89 -5.91 C 20.04 -11.78 C 13.73 -5.49 C 7.65 -16.02 C 12.50 -4.78 C 7.65 -17.42 C 11.29 -5.49 C 8.86 -18.12 C 10.08 -11.82 C 11.29 -6.90 C 10.08 -17.42 C 10.09 -13.22 C 11.29 -11.10 C 12.50 -7.61 C 10.08 -16.02 C 12.50 -13.22 C 14.93 -13.27 C 22.28 -6.63 C 11.29 -13.92 C 24.46 -5.91 C 16.22 -13.99 C 18.76 -11.02 C 23.10 -7.77 C 17.45 -13.27 C 22.66 -9.16 C 21.32 -11.02 C 17.45 -11.78 C 21.32 -9.59 62 1 -1 64 2 -2 65 3 -2 66 4 -2 67 5 -1 6 35 1 7 43 1 8 43 1 45 9 -2 46 10 -2 63 11 -2 63 12 -1 68 13 -1 69 14 -1 70 15 -2 47 16 -1 48 17 -1 49 18 -2 50 19 -2 51 20 -2 52 21 -2 53 22 -2 54 23 -1 24 26 1 24 44 2 25 43 2 25 62 1 26 66 1 27 29 1 27 59 1 28 36 1 55 28 -1 29 69 1 30 33 1 30 64 1 31 32 1 31 67 1 32 68 1 33 70 1 34 62 1 34 65 1 60 35 -2 56 36 -1 37 45 1 37 56 1 38 46 1 38 57 1 39 55 1 39 58 1 58 40 -1 59 40 -1 57 41 -1 61 41 -2 42 60 1 42 62 1 44 64 1 44 68 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 61 1 58 61 1 59 63 1 60 65 1 63 66 1 64 69 1 65 67 1 66 69 1 67 70 1 68 70 1', '70 77 H 24.46 -4.91 H 18.79 -12.08 H 23.72 -8.50 H 17.45 -14.37 H 22.37 -10.09 C:55 20.18 -5.41 C:26 28.08 -5.21 C:18 26.89 -7.32 C:18 14.93 -4.78 C:18 6.44 -15.32 C:28 16.95 -15.27 C:16 15.40 -15.22 C:28 21.32 -12.52 C:14 17.45 -10.32 C:23 21.32 -8.14 O 12.50 -3.37 O 6.44 -18.12 O 10.08 -4.78 O 8.86 -19.52 O 8.86 -11.10 O 10.09 -7.61 O 11.29 -18.12 O 8.86 -13.94 C:119 20.04 -13.27 C:129 25.67 -5.21 C:25 18.76 -13.99 C:28 14.93 -11.78 C:68 11.29 -9.72 C:39 16.22 -11.02 C:19 18.76 -9.59 C:29 23.50 -10.32 C:35 22.66 -11.46 C:34 20.04 -8.85 C:37 24.46 -7.32 O 20.88 -6.63 O 12.50 -9.01 O 13.73 -6.90 O 8.86 -15.32 O 12.50 -11.82 O 13.73 -13.99 O 11.29 -15.32 O 23.10 -5.47 C:136 26.89 -5.91 C:147 20.04 -11.78 C:70 13.73 -5.49 C:70 7.65 -16.02 C:74 12.50 -4.78 C:74 7.65 -17.42 C:72 11.29 -5.49 C:72 8.86 -18.12 C:72 10.08 -11.82 C:72 11.29 -6.90 C:72 10.08 -17.42 C:79 10.09 -13.22 C:76 11.29 -11.10 C:102 12.50 -7.61 C:102 10.08 -16.02 C:106 12.50 -13.22 C:91 14.93 -13.27 C:109 22.28 -6.63 C:80 11.29 -13.92 C:77 24.46 -5.91 C:40 16.22 -13.99 C:50 18.76 -11.02 C:50 23.10 -7.77 C:53 17.45 -13.27 C:50 22.66 -9.16 C:52 21.32 -11.02 C:36 17.45 -11.78 C:45 21.32 -9.59 62 1 -1 64 2 -2 65 3 -2 66 4 -2 67 5 -1 6 35 1 7 43 1 8 43 1 45 9 -2 46 10 -2 63 11 -2 63 12 -1 68 13 -1 69 14 -1 70 15 -2 47 16 -1 48 17 -1 49 18 -2 50 19 -2 51 20 -2 52 21 -2 53 22 -2 54 23 -1 24 26 1 24 44 2 25 43 2 25 62 1 26 66 1 27 29 1 27 59 1 28 36 1 55 28 -1 29 69 1 30 33 1 30 64 1 31 32 1 31 67 1 32 68 1 33 70 1 34 62 1 34 65 1 60 35 -2 56 36 -1 37 45 1 37 56 1 38 46 1 38 57 1 39 55 1 39 58 1 58 40 -1 59 40 -1 57 41 -1 61 41 -2 42 60 1 42 62 1 44 64 1 44 68 1 45 47 1 46 48 1 47 49 1 48 50 1 49 52 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 61 1 58 61 1 59 63 1 60 65 1 63 66 1 64 69 1 65 67 1 66 69 1 67 70 1 68 70 1', 'C49H80O16', 924.554, 'M', 'np06_763_5', 4631, '', '', '1', 47, NULL, NULL),
(18394, '', 'a-elemolic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][CH:24]=[C:25]([CH3:27])[CH3:26])[C:21](=O)O[CH3:21001])[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CCC=C(C)C)C(=O)OC)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC4', '[H][C@@:46]1([C@H:49]([CH2:32][CH2:27][CH:124]=[C:133]([CH3:18])[CH3:26])[C:177](=O)O[CH3:51])[CH2:30][CH2:27][C@:50]2([CH3:25])[C:133]4=[C:135]([CH2:21][CH2:30][C@@:44]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:26][C@@H:76](O)[C@@:38]([CH3:22])([CH3:28])[C@:45]3([H])[CH2:19][CH2:26]4', '36 39 H 18.10 -11.74 H 13.29 -15.92 C:21001 17.40 -6.05 C:27 23.03 -12.31 C:26 24.86 -10.69 C:29 11.28 -16.75 C:28 12.79 -16.80 C:19 13.29 -11.95 C:30 17.07 -14.11 C:18 17.05 -9.84 O 16.51 -8.64 O 9.64 -15.49 C:24 22.53 -9.93 C:23 21.15 -10.21 C:7 15.81 -14.84 C:11 14.57 -11.24 C:22 20.21 -9.18 C:2 10.84 -13.39 C:6 14.57 -15.54 C:12 15.81 -10.52 C:1 12.06 -12.65 C:16 19.20 -11.95 C:15 18.38 -13.07 O 18.31 -7.09 C:25 23.47 -11.00 C:21 17.87 -8.41 C:9 14.57 -12.65 C:8 15.81 -13.39 C:3 10.84 -14.84 C:20 18.81 -9.47 C:4 12.06 -15.54 C:17 18.38 -10.82 C:10 13.29 -13.39 C:14 17.05 -12.65 C:5 13.29 -14.84 C:13 17.05 -11.24 32 1 -1 35 2 -2 3 24 1 4 25 1 5 25 1 31 6 -1 31 7 -2 33 8 -1 34 9 -1 36 10 -2 11 26 2 29 12 -2 13 14 1 13 25 2 14 17 1 15 19 1 15 28 1 16 20 1 16 27 1 17 30 1 18 21 1 18 29 1 19 35 1 20 36 1 21 33 1 22 23 1 22 32 1 23 34 1 24 26 1 30 26 -1 27 28 2 27 33 1 28 34 1 29 31 1 30 32 1 31 35 1 32 36 1 33 35 1 34 36 1', '36 39 H 18.10 -11.74 H 13.29 -15.92 C 17.40 -6.05 C 23.03 -12.31 C 24.86 -10.69 C 11.28 -16.75 C 12.79 -16.80 C 13.29 -11.95 C 17.07 -14.11 C 17.05 -9.84 O 16.51 -8.64 O 9.64 -15.49 C 22.53 -9.93 C 21.15 -10.21 C 15.81 -14.84 C 14.57 -11.24 C 20.21 -9.18 C 10.84 -13.39 C 14.57 -15.54 C 15.81 -10.52 C 12.06 -12.65 C 19.20 -11.95 C 18.38 -13.07 O 18.31 -7.09 C 23.47 -11.00 C 17.87 -8.41 C 14.57 -12.65 C 15.81 -13.39 C 10.84 -14.84 C 18.81 -9.47 C 12.06 -15.54 C 18.38 -10.82 C 13.29 -13.39 C 17.05 -12.65 C 13.29 -14.84 C 17.05 -11.24 32 1 -1 35 2 -2 3 24 1 4 25 1 5 25 1 31 6 -1 31 7 -2 33 8 -1 34 9 -1 36 10 -2 11 26 2 29 12 -2 13 14 1 13 25 2 14 17 1 15 19 1 15 28 1 16 20 1 16 27 1 17 30 1 18 21 1 18 29 1 19 35 1 20 36 1 21 33 1 22 23 1 22 32 1 23 34 1 24 26 1 30 26 -1 27 28 2 27 33 1 28 34 1 29 31 1 30 32 1 31 35 1 32 36 1 33 35 1 34 36 1', '36 39 H 18.10 -11.74 H 13.29 -15.92 C:51 17.40 -6.05 C:18 23.03 -12.31 C:26 24.86 -10.69 C:22 11.28 -16.75 C:28 12.79 -16.80 C:20 13.29 -11.95 C:25 17.07 -14.11 C:16 17.05 -9.84 O 16.51 -8.64 O 9.64 -15.49 C:124 22.53 -9.93 C:27 21.15 -10.21 C:26 15.81 -14.84 C:21 14.57 -11.24 C:32 20.21 -9.18 C:26 10.84 -13.39 C:19 14.57 -15.54 C:30 15.81 -10.52 C:31 12.06 -12.65 C:30 19.20 -11.95 C:27 18.38 -13.07 O 18.31 -7.09 C:133 23.47 -11.00 C:177 17.87 -8.41 C:135 14.57 -12.65 C:133 15.81 -13.39 C:76 10.84 -14.84 C:49 18.81 -9.47 C:38 12.06 -15.54 C:46 18.38 -10.82 C:37 13.29 -13.39 C:50 17.05 -12.65 C:45 13.29 -14.84 C:44 17.05 -11.24 32 1 -1 35 2 -2 3 24 1 4 25 1 5 25 1 31 6 -1 31 7 -2 33 8 -1 34 9 -1 36 10 -2 11 26 2 29 12 -2 13 14 1 13 25 2 14 17 1 15 19 1 15 28 1 16 20 1 16 27 1 17 30 1 18 21 1 18 29 1 19 35 1 20 36 1 21 33 1 22 23 1 22 32 1 23 34 1 24 26 1 30 26 -1 27 28 2 27 33 1 28 34 1 29 31 1 30 32 1 31 35 1 32 36 1 33 35 1 34 36 1', 'C31H50O3', 470.346, 'C', 'ph06_1309_1', 4632, '', '', '1', 47, NULL, NULL),
(18395, '', 'methyl 3a,24S-dihydroxytirucalla-8,25-dien-21-oate', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][C@H:24](O)[C:25](=[CH2:27])[CH3:26])[C:21](=O)O[CH3:21001])[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CC[C@H](O)C(=C)C)C(=O)OC)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@](C)(C)[C@]3([H])CC4', '[H][C@@:47]1([C@H:49]([CH2:35][CH2:32][C@H:76](O)[C:147](=[CH2:112])[CH3:17])[C:177](=O)O[CH3:51])[CH2:29][CH2:28][C@:50]2([CH3:24])[C:133]4=[C:134]([CH2:21][CH2:31][C@@:45]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:26][C@@H:76](O)[C@:38]([CH3:28])([CH3:22])[C@:45]3([H])[CH2:19][CH2:27]4', '37 40 H 18.10 -11.74 H 13.29 -15.92 C:27 23.03 -12.31 C:21001 17.40 -6.05 C:26 24.86 -10.69 C:28 12.79 -16.80 C:29 11.28 -16.75 C:19 13.29 -11.95 C:30 17.07 -14.11 C:18 17.07 -9.84 O 16.51 -8.64 O 22.97 -8.60 O 9.64 -15.49 C:7 15.81 -14.84 C:11 14.57 -11.24 C:23 21.15 -10.21 C:22 20.21 -9.18 C:2 10.84 -13.39 C:6 14.57 -15.54 C:12 15.81 -10.52 C:1 12.06 -12.65 C:16 19.20 -11.95 C:15 18.38 -13.07 O 18.31 -7.09 C:25 23.47 -11.00 C:21 17.87 -8.41 C:9 14.57 -12.65 C:8 15.81 -13.39 C:24 22.53 -9.93 C:3 10.84 -14.84 C:20 18.81 -9.47 C:4 12.06 -15.54 C:17 18.38 -10.82 C:5 13.29 -14.84 C:10 13.29 -13.39 C:14 17.07 -12.65 C:13 17.07 -11.24 33 1 -1 34 2 -2 3 25 2 4 24 1 5 25 1 32 6 -2 32 7 -1 35 8 -1 36 9 -1 37 10 -2 11 26 2 29 12 -2 30 13 -2 14 19 1 14 28 1 15 20 1 15 27 1 16 17 1 16 29 1 17 31 1 18 21 1 18 30 1 19 34 1 20 37 1 21 35 1 22 23 1 22 33 1 23 36 1 24 26 1 25 29 1 31 26 -1 27 28 2 27 35 1 28 36 1 30 32 1 31 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.10 -11.74 H 13.29 -15.92 C 23.03 -12.31 C 17.40 -6.05 C 24.86 -10.69 C 12.79 -16.80 C 11.28 -16.75 C 13.29 -11.95 C 17.07 -14.11 C 17.07 -9.84 O 16.51 -8.64 O 22.97 -8.60 O 9.64 -15.49 C 15.81 -14.84 C 14.57 -11.24 C 21.15 -10.21 C 20.21 -9.18 C 10.84 -13.39 C 14.57 -15.54 C 15.81 -10.52 C 12.06 -12.65 C 19.20 -11.95 C 18.38 -13.07 O 18.31 -7.09 C 23.47 -11.00 C 17.87 -8.41 C 14.57 -12.65 C 15.81 -13.39 C 22.53 -9.93 C 10.84 -14.84 C 18.81 -9.47 C 12.06 -15.54 C 18.38 -10.82 C 13.29 -14.84 C 13.29 -13.39 C 17.07 -12.65 C 17.07 -11.24 33 1 -1 34 2 -2 3 25 2 4 24 1 5 25 1 32 6 -2 32 7 -1 35 8 -1 36 9 -1 37 10 -2 11 26 2 29 12 -2 30 13 -2 14 19 1 14 28 1 15 20 1 15 27 1 16 17 1 16 29 1 17 31 1 18 21 1 18 30 1 19 34 1 20 37 1 21 35 1 22 23 1 22 33 1 23 36 1 24 26 1 25 29 1 31 26 -1 27 28 2 27 35 1 28 36 1 30 32 1 31 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.10 -11.74 H 13.29 -15.92 C:112 23.03 -12.31 C:51 17.40 -6.05 C:17 24.86 -10.69 C:28 12.79 -16.80 C:22 11.28 -16.75 C:20 13.29 -11.95 C:24 17.07 -14.11 C:16 17.07 -9.84 O 16.51 -8.64 O 22.97 -8.60 O 9.64 -15.49 C:27 15.81 -14.84 C:21 14.57 -11.24 C:32 21.15 -10.21 C:35 20.21 -9.18 C:26 10.84 -13.39 C:19 14.57 -15.54 C:31 15.81 -10.52 C:31 12.06 -12.65 C:29 19.20 -11.95 C:28 18.38 -13.07 O 18.31 -7.09 C:147 23.47 -11.00 C:177 17.87 -8.41 C:134 14.57 -12.65 C:133 15.81 -13.39 C:76 22.53 -9.93 C:76 10.84 -14.84 C:49 18.81 -9.47 C:38 12.06 -15.54 C:47 18.38 -10.82 C:45 13.29 -14.84 C:37 13.29 -13.39 C:50 17.07 -12.65 C:45 17.07 -11.24 33 1 -1 34 2 -2 3 25 2 4 24 1 5 25 1 32 6 -2 32 7 -1 35 8 -1 36 9 -1 37 10 -2 11 26 2 29 12 -2 30 13 -2 14 19 1 14 28 1 15 20 1 15 27 1 16 17 1 16 29 1 17 31 1 18 21 1 18 30 1 19 34 1 20 37 1 21 35 1 22 23 1 22 33 1 23 36 1 24 26 1 25 29 1 31 26 -1 27 28 2 27 35 1 28 36 1 30 32 1 31 33 1 32 34 1 33 37 1 34 35 1 36 37 1', 'C31H50O4', 486.345, 'C', 'ph06_1309_2', 4632, '', '', '1', 47, NULL, NULL),
(18396, '', 'methyl 3a-hydroxy-24-oxotirucalla-8,25-dien-21-oate', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][C:24](=O)[C:25](=[CH2:27])[CH3:26])[C:21](=O)O[CH3:21001])[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CCC(=O)C(=C)C)C(=O)OC)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C)[C@]3([H])CC4', '[H][C@@:46]1([C@H:49]([CH2:28][CH2:35][C:201](=O)[C:144](=[CH2:125])[CH3:18])[C:176](=O)O[CH3:51])[CH2:30][CH2:27][C@:50]2([CH3:25])[C:133]4=[C:134]([CH2:21][CH2:31][C@@:44]12[CH3:16])[C@@:37]3([CH3:20])[CH2:30][CH2:23][C@@H:78](O[C:171]([CH3:21])=O)[C@:37]([CH3:28])([CH3:22])[C@:46]3([H])[CH2:19][CH2:26]4', '40 43 H 19.31 -11.72 H 14.51 -15.91 C:27 24.25 -12.29 C:21001 18.61 -6.04 C:26 26.07 -10.67 C:3002 8.42 -15.51 C:28 14.01 -16.79 C:29 12.49 -16.74 C:19 14.51 -11.93 C:30 18.28 -14.10 C:18 18.28 -9.82 O 9.63 -13.40 O 24.19 -8.58 O 17.73 -8.62 C:23 22.36 -10.19 C:7 17.03 -14.81 C:11 15.79 -11.22 C:22 21.42 -9.16 C:2 12.05 -13.37 C:6 15.79 -15.51 C:12 17.03 -10.50 C:1 13.27 -12.63 C:16 20.41 -11.93 C:15 19.59 -13.05 O 19.52 -7.08 O 10.85 -15.48 C:25 24.69 -10.98 C:3001 9.63 -14.81 C:24 23.75 -9.91 C:21 19.08 -8.40 C:9 15.79 -12.63 C:8 17.03 -13.37 C:3 12.05 -14.81 C:20 20.02 -9.45 C:17 19.59 -10.80 C:4 13.27 -15.51 C:5 14.51 -14.81 C:10 14.51 -13.37 C:14 18.28 -12.63 C:13 18.28 -11.22 35 1 -1 37 2 -2 3 27 2 4 25 1 5 27 1 6 28 1 36 7 -2 36 8 -1 38 9 -1 39 10 -1 40 11 -2 12 28 2 13 29 2 14 30 2 15 18 1 15 29 1 16 20 1 16 32 1 17 21 1 17 31 1 18 34 1 19 22 1 19 33 1 20 37 1 21 40 1 22 38 1 23 24 1 23 35 1 24 39 1 25 30 1 26 28 1 33 26 -2 27 29 1 34 30 -1 31 32 2 31 38 1 32 39 1 33 36 1 34 35 1 35 40 1 36 37 1 37 38 1 39 40 1', '40 43 H 19.31 -11.72 H 14.51 -15.91 C 24.25 -12.29 C 18.61 -6.04 C 26.07 -10.67 C 8.42 -15.51 C 14.01 -16.79 C 12.49 -16.74 C 14.51 -11.93 C 18.28 -14.10 C 18.28 -9.82 O 9.63 -13.40 O 24.19 -8.58 O 17.73 -8.62 C 22.36 -10.19 C 17.03 -14.81 C 15.79 -11.22 C 21.42 -9.16 C 12.05 -13.37 C 15.79 -15.51 C 17.03 -10.50 C 13.27 -12.63 C 20.41 -11.93 C 19.59 -13.05 O 19.52 -7.08 O 10.85 -15.48 C 24.69 -10.98 C 9.63 -14.81 C 23.75 -9.91 C 19.08 -8.40 C 15.79 -12.63 C 17.03 -13.37 C 12.05 -14.81 C 20.02 -9.45 C 19.59 -10.80 C 13.27 -15.51 C 14.51 -14.81 C 14.51 -13.37 C 18.28 -12.63 C 18.28 -11.22 35 1 -1 37 2 -2 3 27 2 4 25 1 5 27 1 6 28 1 36 7 -2 36 8 -1 38 9 -1 39 10 -1 40 11 -2 12 28 2 13 29 2 14 30 2 15 18 1 15 29 1 16 20 1 16 32 1 17 21 1 17 31 1 18 34 1 19 22 1 19 33 1 20 37 1 21 40 1 22 38 1 23 24 1 23 35 1 24 39 1 25 30 1 26 28 1 33 26 -2 27 29 1 34 30 -1 31 32 2 31 38 1 32 39 1 33 36 1 34 35 1 35 40 1 36 37 1 37 38 1 39 40 1', '40 43 H 19.31 -11.72 H 14.51 -15.91 C:125 24.25 -12.29 C:51 18.61 -6.04 C:18 26.07 -10.67 C:21 8.42 -15.51 C:28 14.01 -16.79 C:22 12.49 -16.74 C:20 14.51 -11.93 C:25 18.28 -14.10 C:16 18.28 -9.82 O 9.63 -13.40 O 24.19 -8.58 O 17.73 -8.62 C:35 22.36 -10.19 C:26 17.03 -14.81 C:21 15.79 -11.22 C:28 21.42 -9.16 C:23 12.05 -13.37 C:19 15.79 -15.51 C:31 17.03 -10.50 C:30 13.27 -12.63 C:30 20.41 -11.93 C:27 19.59 -13.05 O 19.52 -7.08 O 10.85 -15.48 C:144 24.69 -10.98 C:171 9.63 -14.81 C:201 23.75 -9.91 C:176 19.08 -8.40 C:134 15.79 -12.63 C:133 17.03 -13.37 C:78 12.05 -14.81 C:49 20.02 -9.45 C:46 19.59 -10.80 C:37 13.27 -15.51 C:46 14.51 -14.81 C:37 14.51 -13.37 C:50 18.28 -12.63 C:44 18.28 -11.22 35 1 -1 37 2 -2 3 27 2 4 25 1 5 27 1 6 28 1 36 7 -2 36 8 -1 38 9 -1 39 10 -1 40 11 -2 12 28 2 13 29 2 14 30 2 15 18 1 15 29 1 16 20 1 16 32 1 17 21 1 17 31 1 18 34 1 19 22 1 19 33 1 20 37 1 21 40 1 22 38 1 23 24 1 23 35 1 24 39 1 25 30 1 26 28 1 33 26 -2 27 29 1 34 30 -1 31 32 2 31 38 1 32 39 1 33 36 1 34 35 1 35 40 1 36 37 1 37 38 1 39 40 1', 'C33H50O5', 526.366, 'C', 'ph06_1309_3a', 4632, '', '', '1', 47, NULL, NULL),
(18397, '', 'methyl 3a-hydroxy-25,26,27-trinor-24-oxotirucall-8-en-21-oate', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][CH:24]=O)[C:21](=O)O[CH3:21001])[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CCC=O)C(=O)OC)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C)[C@]3([H])CC4', '[H][C@@:46]1([C@H:48]([CH2:31][CH2:42][CH:201]=O)[C:176](=O)O[CH3:51])[CH2:30][CH2:27][C@:50]2([CH3:25])[C:133]4=[C:134]([CH2:22][CH2:30][C@@:44]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:23][C@@H:78](O[C:171]([CH3:21])=O)[C@@:37]([CH3:22])([CH3:28])[C@:46]3([H])[CH2:19][CH2:27]4', '37 40 H 20.04 -11.72 H 15.23 -15.91 C:21001 19.34 -6.05 C:3002 9.15 -15.51 C:29 13.22 -16.74 C:28 14.73 -16.79 C:19 15.23 -11.93 C:30 19.01 -14.10 C:18 19.01 -9.82 O 25.40 -10.96 O 10.37 -13.40 O 18.45 -8.63 C:24 24.48 -9.91 C:23 23.09 -10.19 C:7 17.75 -14.81 C:11 16.51 -11.22 C:22 22.15 -9.17 C:2 12.78 -13.37 C:6 16.51 -15.51 C:12 17.75 -10.50 C:16 21.14 -11.93 C:1 13.99 -12.63 C:15 20.32 -13.06 O 20.25 -7.09 O 11.58 -15.48 C:3001 10.37 -14.81 C:21 19.81 -8.41 C:9 16.51 -12.63 C:8 17.75 -13.37 C:3 12.78 -14.81 C:20 20.75 -9.46 C:4 13.99 -15.51 C:17 20.32 -10.80 C:5 15.23 -14.81 C:10 15.23 -13.37 C:14 19.01 -12.63 C:13 19.01 -11.22 33 1 -1 34 2 -2 3 24 1 4 26 1 32 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -2 10 13 2 11 26 2 12 27 2 13 14 1 14 17 1 15 19 1 15 29 1 16 20 1 16 28 1 17 31 1 18 22 1 18 30 1 19 34 1 20 37 1 21 23 1 21 33 1 22 35 1 23 36 1 24 27 1 25 26 1 30 25 -2 31 27 -1 28 29 2 28 35 1 29 36 1 30 32 1 31 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 20.04 -11.72 H 15.23 -15.91 C 19.34 -6.05 C 9.15 -15.51 C 13.22 -16.74 C 14.73 -16.79 C 15.23 -11.93 C 19.01 -14.10 C 19.01 -9.82 O 25.40 -10.96 O 10.37 -13.40 O 18.45 -8.63 C 24.48 -9.91 C 23.09 -10.19 C 17.75 -14.81 C 16.51 -11.22 C 22.15 -9.17 C 12.78 -13.37 C 16.51 -15.51 C 17.75 -10.50 C 21.14 -11.93 C 13.99 -12.63 C 20.32 -13.06 O 20.25 -7.09 O 11.58 -15.48 C 10.37 -14.81 C 19.81 -8.41 C 16.51 -12.63 C 17.75 -13.37 C 12.78 -14.81 C 20.75 -9.46 C 13.99 -15.51 C 20.32 -10.80 C 15.23 -14.81 C 15.23 -13.37 C 19.01 -12.63 C 19.01 -11.22 33 1 -1 34 2 -2 3 24 1 4 26 1 32 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -2 10 13 2 11 26 2 12 27 2 13 14 1 14 17 1 15 19 1 15 29 1 16 20 1 16 28 1 17 31 1 18 22 1 18 30 1 19 34 1 20 37 1 21 23 1 21 33 1 22 35 1 23 36 1 24 27 1 25 26 1 30 25 -2 31 27 -1 28 29 2 28 35 1 29 36 1 30 32 1 31 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 20.04 -11.72 H 15.23 -15.91 C:51 19.34 -6.05 C:21 9.15 -15.51 C:22 13.22 -16.74 C:28 14.73 -16.79 C:20 15.23 -11.93 C:25 19.01 -14.10 C:16 19.01 -9.82 O 25.40 -10.96 O 10.37 -13.40 O 18.45 -8.63 C:201 24.48 -9.91 C:42 23.09 -10.19 C:27 17.75 -14.81 C:22 16.51 -11.22 C:31 22.15 -9.17 C:23 12.78 -13.37 C:19 16.51 -15.51 C:30 17.75 -10.50 C:30 21.14 -11.93 C:31 13.99 -12.63 C:27 20.32 -13.06 O 20.25 -7.09 O 11.58 -15.48 C:171 10.37 -14.81 C:176 19.81 -8.41 C:134 16.51 -12.63 C:133 17.75 -13.37 C:78 12.78 -14.81 C:48 20.75 -9.46 C:37 13.99 -15.51 C:46 20.32 -10.80 C:46 15.23 -14.81 C:37 15.23 -13.37 C:50 19.01 -12.63 C:44 19.01 -11.22 33 1 -1 34 2 -2 3 24 1 4 26 1 32 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -2 10 13 2 11 26 2 12 27 2 13 14 1 14 17 1 15 19 1 15 29 1 16 20 1 16 28 1 17 31 1 18 22 1 18 30 1 19 34 1 20 37 1 21 23 1 21 33 1 22 35 1 23 36 1 24 27 1 25 26 1 30 25 -2 31 27 -1 28 29 2 28 35 1 29 36 1 30 32 1 31 33 1 32 34 1 33 37 1 34 35 1 36 37 1', 'C30H46O5', 486.334, 'C', 'ph06_1309_4a', 4632, '', '', '1', 47, NULL, NULL),
(18398, '', '3a,25-dihydroxy-24-(2-hydroxyethyl)-tirucall-8-en-21-oic acid', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][CH:24]([CH2:24001][CH2:24002]O)[C:25]([CH3:26])([CH3:27])O)[C:21](=O)O)[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CCC(CCO)C(C)(C)O)C(=O)O)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC4', '[H][C@@:47]1([C@H:49]([CH2:30][CH2:28][CH:44]([CH2:30][CH2:60]O)[C:73]([CH3:23])([CH3:27])O)[C:176](=O)O)[CH2:30][CH2:27][C@:50]2([CH3:25])[C:133]4=[C:135]([CH2:21][CH2:30][C@@:44]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:26][C@@H:76](O)[C@@:38]([CH3:22])([CH3:28])[C@:45]3([H])[CH2:19][CH2:27]4', '39 42 H 18.11 -11.28 H 13.29 -15.47 C:26 24.87 -10.24 C:27 23.05 -11.85 C:29 11.27 -16.30 C:28 12.79 -16.35 C:19 13.29 -11.49 C:30 17.08 -13.66 C:18 17.08 -9.39 O 16.51 -8.19 O 24.81 -6.54 O 18.32 -6.65 O 9.63 -15.04 O 24.41 -11.59 C:24002 24.37 -7.87 C:7 15.81 -14.37 C:11 14.57 -10.78 C:24001 22.99 -8.15 C:2 10.83 -12.93 C:23 21.16 -9.76 C:22 20.22 -8.73 C:6 14.57 -15.07 C:12 15.81 -10.07 C:16 19.21 -11.49 C:1 12.05 -12.20 C:15 18.39 -12.62 C:21 17.88 -7.97 C:9 14.57 -12.20 C:8 15.81 -12.93 C:3 10.83 -14.37 C:24 22.55 -9.48 C:20 18.82 -9.02 C:25 23.49 -10.55 C:4 12.05 -15.07 C:17 18.39 -10.37 C:5 13.29 -14.37 C:10 13.29 -12.93 C:14 17.08 -12.20 C:13 17.08 -10.78 35 1 -1 36 2 -2 3 33 1 4 33 1 34 5 -1 34 6 -2 37 7 -1 38 8 -1 39 9 -2 10 27 2 11 15 1 12 27 1 30 13 -2 14 33 1 15 18 1 16 22 1 16 29 1 17 23 1 17 28 1 18 31 1 19 25 1 19 30 1 20 21 1 20 31 1 21 32 1 22 36 1 23 39 1 24 26 1 24 35 1 25 37 1 26 38 1 32 27 -1 28 29 2 28 37 1 29 38 1 30 34 1 31 33 1 32 35 1 34 36 1 35 39 1 36 37 1 38 39 1', '39 42 H 18.11 -11.28 H 13.29 -15.47 C 24.87 -10.24 C 23.05 -11.85 C 11.27 -16.30 C 12.79 -16.35 C 13.29 -11.49 C 17.08 -13.66 C 17.08 -9.39 O 16.51 -8.19 O 24.81 -6.54 O 18.32 -6.65 O 9.63 -15.04 O 24.41 -11.59 C 24.37 -7.87 C 15.81 -14.37 C 14.57 -10.78 C 22.99 -8.15 C 10.83 -12.93 C 21.16 -9.76 C 20.22 -8.73 C 14.57 -15.07 C 15.81 -10.07 C 19.21 -11.49 C 12.05 -12.20 C 18.39 -12.62 C 17.88 -7.97 C 14.57 -12.20 C 15.81 -12.93 C 10.83 -14.37 C 22.55 -9.48 C 18.82 -9.02 C 23.49 -10.55 C 12.05 -15.07 C 18.39 -10.37 C 13.29 -14.37 C 13.29 -12.93 C 17.08 -12.20 C 17.08 -10.78 35 1 -1 36 2 -2 3 33 1 4 33 1 34 5 -1 34 6 -2 37 7 -1 38 8 -1 39 9 -2 10 27 2 11 15 1 12 27 1 30 13 -2 14 33 1 15 18 1 16 22 1 16 29 1 17 23 1 17 28 1 18 31 1 19 25 1 19 30 1 20 21 1 20 31 1 21 32 1 22 36 1 23 39 1 24 26 1 24 35 1 25 37 1 26 38 1 32 27 -1 28 29 2 28 37 1 29 38 1 30 34 1 31 33 1 32 35 1 34 36 1 35 39 1 36 37 1 38 39 1', '39 42 H 18.11 -11.28 H 13.29 -15.47 C:23 24.87 -10.24 C:27 23.05 -11.85 C:22 11.27 -16.30 C:28 12.79 -16.35 C:20 13.29 -11.49 C:25 17.08 -13.66 C:16 17.08 -9.39 O 16.51 -8.19 O 24.81 -6.54 O 18.32 -6.65 O 9.63 -15.04 O 24.41 -11.59 C:60 24.37 -7.87 C:27 15.81 -14.37 C:21 14.57 -10.78 C:30 22.99 -8.15 C:26 10.83 -12.93 C:28 21.16 -9.76 C:30 20.22 -8.73 C:19 14.57 -15.07 C:30 15.81 -10.07 C:30 19.21 -11.49 C:31 12.05 -12.20 C:27 18.39 -12.62 C:176 17.88 -7.97 C:135 14.57 -12.20 C:133 15.81 -12.93 C:76 10.83 -14.37 C:44 22.55 -9.48 C:49 18.82 -9.02 C:73 23.49 -10.55 C:38 12.05 -15.07 C:47 18.39 -10.37 C:45 13.29 -14.37 C:37 13.29 -12.93 C:50 17.08 -12.20 C:44 17.08 -10.78 35 1 -1 36 2 -2 3 33 1 4 33 1 34 5 -1 34 6 -2 37 7 -1 38 8 -1 39 9 -2 10 27 2 11 15 1 12 27 1 30 13 -2 14 33 1 15 18 1 16 22 1 16 29 1 17 23 1 17 28 1 18 31 1 19 25 1 19 30 1 20 21 1 20 31 1 21 32 1 22 36 1 23 39 1 24 26 1 24 35 1 25 37 1 26 38 1 32 27 -1 28 29 2 28 37 1 29 38 1 30 34 1 31 33 1 32 35 1 34 36 1 35 39 1 36 37 1 38 39 1', 'C32H54O5', 518.355, 'C', 'ph06_1309_5', 4632, '', '', '1', 47, NULL, NULL),
(18399, '', '3a,24S,25-trihydroxytirucall-8-en-21-oic acid', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][C@H:24](O)[C:25]([CH3:26])([CH3:27])O)[C:21](=O)O)[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CC[C@H](O)C(C)(C)O)C(=O)O)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC4', '[H][C@@:45]1([C@H:43]([CH2:30][CH2:30][C@H:83](O)[C:71]([CH3:24])([CH3:26])O)[C:175](=O)O)[CH2:30][CH2:27][C@:50]2([CH3:24])[C:133]4=[C:134]([CH2:21][CH2:30][C@@:44]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:26][C@@H:76](O)[C@@:38]([CH3:22])([CH3:28])[C@:45]3([H])[CH2:19][CH2:26]4', '37 40 H 18.10 -11.21 H 13.28 -15.40 C:26 24.85 -10.17 C:27 23.04 -11.78 C:29 11.26 -16.23 C:28 12.78 -16.28 C:19 13.28 -11.42 C:30 17.07 -13.59 C:18 17.07 -9.32 O 16.50 -8.13 O 18.31 -6.59 O 22.98 -8.09 O 9.62 -14.97 O 24.40 -11.52 C:7 15.80 -14.30 C:11 14.56 -10.71 C:23 21.15 -9.69 C:22 20.21 -8.66 C:2 10.82 -12.86 C:6 14.56 -15.00 C:12 15.80 -10.00 C:1 12.04 -12.13 C:16 19.20 -11.42 C:15 18.38 -12.55 C:21 17.87 -7.91 C:9 14.56 -12.13 C:8 15.80 -12.86 C:24 22.54 -9.41 C:3 10.82 -14.30 C:20 18.81 -8.95 C:25 23.48 -10.48 C:4 12.04 -15.00 C:17 18.38 -10.30 C:5 13.28 -14.30 C:10 13.28 -12.86 C:14 17.07 -12.13 C:13 17.07 -10.71 33 1 -1 34 2 -2 3 31 1 4 31 1 32 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -2 10 25 2 11 25 1 28 12 -2 29 13 -2 14 31 1 15 20 1 15 27 1 16 21 1 16 26 1 17 18 1 17 28 1 18 30 1 19 22 1 19 29 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 30 25 -1 26 27 2 26 35 1 27 36 1 28 31 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.10 -11.21 H 13.28 -15.40 C 24.85 -10.17 C 23.04 -11.78 C 11.26 -16.23 C 12.78 -16.28 C 13.28 -11.42 C 17.07 -13.59 C 17.07 -9.32 O 16.50 -8.13 O 18.31 -6.59 O 22.98 -8.09 O 9.62 -14.97 O 24.40 -11.52 C 15.80 -14.30 C 14.56 -10.71 C 21.15 -9.69 C 20.21 -8.66 C 10.82 -12.86 C 14.56 -15.00 C 15.80 -10.00 C 12.04 -12.13 C 19.20 -11.42 C 18.38 -12.55 C 17.87 -7.91 C 14.56 -12.13 C 15.80 -12.86 C 22.54 -9.41 C 10.82 -14.30 C 18.81 -8.95 C 23.48 -10.48 C 12.04 -15.00 C 18.38 -10.30 C 13.28 -14.30 C 13.28 -12.86 C 17.07 -12.13 C 17.07 -10.71 33 1 -1 34 2 -2 3 31 1 4 31 1 32 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -2 10 25 2 11 25 1 28 12 -2 29 13 -2 14 31 1 15 20 1 15 27 1 16 21 1 16 26 1 17 18 1 17 28 1 18 30 1 19 22 1 19 29 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 30 25 -1 26 27 2 26 35 1 27 36 1 28 31 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.10 -11.21 H 13.28 -15.40 C:24 24.85 -10.17 C:26 23.04 -11.78 C:22 11.26 -16.23 C:28 12.78 -16.28 C:20 13.28 -11.42 C:24 17.07 -13.59 C:16 17.07 -9.32 O 16.50 -8.13 O 18.31 -6.59 O 22.98 -8.09 O 9.62 -14.97 O 24.40 -11.52 C:26 15.80 -14.30 C:21 14.56 -10.71 C:30 21.15 -9.69 C:30 20.21 -8.66 C:26 10.82 -12.86 C:19 14.56 -15.00 C:30 15.80 -10.00 C:31 12.04 -12.13 C:30 19.20 -11.42 C:27 18.38 -12.55 C:175 17.87 -7.91 C:134 14.56 -12.13 C:133 15.80 -12.86 C:83 22.54 -9.41 C:76 10.82 -14.30 C:43 18.81 -8.95 C:71 23.48 -10.48 C:38 12.04 -15.00 C:45 18.38 -10.30 C:45 13.28 -14.30 C:37 13.28 -12.86 C:50 17.07 -12.13 C:44 17.07 -10.71 33 1 -1 34 2 -2 3 31 1 4 31 1 32 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -2 10 25 2 11 25 1 28 12 -2 29 13 -2 14 31 1 15 20 1 15 27 1 16 21 1 16 26 1 17 18 1 17 28 1 18 30 1 19 22 1 19 29 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 30 25 -1 26 27 2 26 35 1 27 36 1 28 31 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', 'C30H50O5', 490.334, 'C', 'ph06_1309_6', 4632, '', '', '1', 47, NULL, NULL),
(18400, '', '3a,24R,25-trihydroxytirucall-8-en-21-oic acid', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][C@@H:24](O)[C:25]([CH3:27])([CH3:26])O)[C:21](=O)O)[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CC[C@@H](O)C(C)(C)O)C(=O)O)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@](C)(C)[C@]3([H])CC4', '[H][C@@:46]1([C@H:50]([CH2:30][CH2:28][C@@H:86](O)[C:72]([CH3:26])([CH3:24])O)[C:175](=O)O)[CH2:27][CH2:30][C@:50]2([CH3:24])[C:133]4=[C:134]([CH2:21][CH2:30][C@@:45]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:26][C@@H:76](O)[C@:38]([CH3:28])([CH3:22])[C@:45]3([H])[CH2:19][CH2:26]4', '37 40 H 18.10 -11.21 H 13.28 -15.40 C:27 23.04 -11.78 C:26 24.85 -10.17 C:28 12.78 -16.28 C:29 11.26 -16.23 C:19 13.28 -11.42 C:30 17.07 -13.59 C:18 17.07 -9.32 O 16.50 -8.13 O 18.31 -6.59 O 22.98 -8.09 O 9.62 -14.97 O 24.40 -11.52 C:7 15.80 -14.30 C:11 14.56 -10.71 C:23 21.15 -9.69 C:22 20.21 -8.66 C:2 10.82 -12.86 C:6 14.56 -15.00 C:12 15.80 -10.00 C:1 12.04 -12.13 C:16 19.20 -11.42 C:15 18.38 -12.55 C:21 17.87 -7.91 C:9 14.56 -12.13 C:8 15.80 -12.86 C:24 22.54 -9.41 C:3 10.82 -14.30 C:20 18.81 -8.95 C:25 23.48 -10.48 C:4 12.04 -15.00 C:17 18.38 -10.30 C:5 13.28 -14.30 C:10 13.28 -12.86 C:14 17.07 -12.13 C:13 17.07 -10.71 33 1 -1 34 2 -2 3 31 1 4 31 1 32 5 -2 32 6 -1 35 7 -1 36 8 -1 37 9 -2 10 25 2 11 25 1 28 12 -1 29 13 -2 14 31 1 15 20 1 15 27 1 16 21 1 16 26 1 17 18 1 17 28 1 18 30 1 19 22 1 19 29 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 30 25 -1 26 27 2 26 35 1 27 36 1 28 31 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.10 -11.21 H 13.28 -15.40 C 23.04 -11.78 C 24.85 -10.17 C 12.78 -16.28 C 11.26 -16.23 C 13.28 -11.42 C 17.07 -13.59 C 17.07 -9.32 O 16.50 -8.13 O 18.31 -6.59 O 22.98 -8.09 O 9.62 -14.97 O 24.40 -11.52 C 15.80 -14.30 C 14.56 -10.71 C 21.15 -9.69 C 20.21 -8.66 C 10.82 -12.86 C 14.56 -15.00 C 15.80 -10.00 C 12.04 -12.13 C 19.20 -11.42 C 18.38 -12.55 C 17.87 -7.91 C 14.56 -12.13 C 15.80 -12.86 C 22.54 -9.41 C 10.82 -14.30 C 18.81 -8.95 C 23.48 -10.48 C 12.04 -15.00 C 18.38 -10.30 C 13.28 -14.30 C 13.28 -12.86 C 17.07 -12.13 C 17.07 -10.71 33 1 -1 34 2 -2 3 31 1 4 31 1 32 5 -2 32 6 -1 35 7 -1 36 8 -1 37 9 -2 10 25 2 11 25 1 28 12 -1 29 13 -2 14 31 1 15 20 1 15 27 1 16 21 1 16 26 1 17 18 1 17 28 1 18 30 1 19 22 1 19 29 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 30 25 -1 26 27 2 26 35 1 27 36 1 28 31 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.10 -11.21 H 13.28 -15.40 C:26 23.04 -11.78 C:24 24.85 -10.17 C:28 12.78 -16.28 C:22 11.26 -16.23 C:20 13.28 -11.42 C:24 17.07 -13.59 C:16 17.07 -9.32 O 16.50 -8.13 O 18.31 -6.59 O 22.98 -8.09 O 9.62 -14.97 O 24.40 -11.52 C:26 15.80 -14.30 C:21 14.56 -10.71 C:28 21.15 -9.69 C:30 20.21 -8.66 C:26 10.82 -12.86 C:19 14.56 -15.00 C:30 15.80 -10.00 C:31 12.04 -12.13 C:27 19.20 -11.42 C:30 18.38 -12.55 C:175 17.87 -7.91 C:134 14.56 -12.13 C:133 15.80 -12.86 C:86 22.54 -9.41 C:76 10.82 -14.30 C:50 18.81 -8.95 C:72 23.48 -10.48 C:38 12.04 -15.00 C:46 18.38 -10.30 C:45 13.28 -14.30 C:37 13.28 -12.86 C:50 17.07 -12.13 C:45 17.07 -10.71 33 1 -1 34 2 -2 3 31 1 4 31 1 32 5 -2 32 6 -1 35 7 -1 36 8 -1 37 9 -2 10 25 2 11 25 1 28 12 -1 29 13 -2 14 31 1 15 20 1 15 27 1 16 21 1 16 26 1 17 18 1 17 28 1 18 30 1 19 22 1 19 29 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 30 25 -1 26 27 2 26 35 1 27 36 1 28 31 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', 'C30H50O5', 490.334, 'C', 'ph06_1309_7', 4632, '', '', '1', 47, NULL, NULL),
(18401, '', '3a,25-dihydroxytirucall-8-en-21-oic acid', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[C:21](=O)O)[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CCCC(C)(C)O)C(=O)O)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC4', '[H][C@@:46]1([C@H:43]([CH2:30][CH2:32][CH2:39][C:71]([CH3:24])([CH3:26])O)[C:175](=O)O)[CH2:27][CH2:30][C@:50]2([CH3:24])[C:133]4=[C:134]([CH2:21][CH2:30][C@@:44]12[CH3:16])[C@@:38]3([CH3:20])[CH2:31][CH2:26][C@@H:76](O)[C@@:38]([CH3:22])([CH3:28])[C@:45]3([H])[CH2:19][CH2:26]4', '36 39 H 18.14 -11.19 H 13.32 -15.38 C:26 24.88 -10.15 C:27 23.07 -11.76 C:29 11.30 -16.21 C:28 12.82 -16.26 C:19 13.32 -11.40 C:30 17.11 -13.57 C:18 17.11 -9.30 O 16.54 -8.11 O 18.35 -6.58 O 9.67 -14.95 O 24.43 -11.50 C:23 21.18 -9.67 C:7 15.84 -14.28 C:11 14.60 -10.69 C:22 20.24 -8.64 C:2 10.86 -12.85 C:24 22.57 -9.39 C:6 14.60 -14.98 C:12 15.84 -9.98 C:1 12.08 -12.11 C:16 19.24 -11.40 C:15 18.42 -12.54 C:21 17.91 -7.89 C:9 14.60 -12.11 C:8 15.84 -12.85 C:3 10.86 -14.28 C:20 18.85 -8.93 C:25 23.51 -10.46 C:4 12.08 -14.98 C:17 18.42 -10.28 C:5 13.32 -14.28 C:10 13.32 -12.85 C:14 17.11 -12.11 C:13 17.11 -10.69 32 1 -1 33 2 -2 3 30 1 4 30 1 31 5 -1 31 6 -2 34 7 -1 35 8 -1 36 9 -2 10 25 2 11 25 1 28 12 -2 13 30 1 14 17 1 14 19 1 15 20 1 15 27 1 16 21 1 16 26 1 17 29 1 18 22 1 18 28 1 19 30 1 20 33 1 21 36 1 22 34 1 23 24 1 23 32 1 24 35 1 29 25 -1 26 27 2 26 34 1 27 35 1 28 31 1 29 32 1 31 33 1 32 36 1 33 34 1 35 36 1', '36 39 H 18.14 -11.19 H 13.32 -15.38 C 24.88 -10.15 C 23.07 -11.76 C 11.30 -16.21 C 12.82 -16.26 C 13.32 -11.40 C 17.11 -13.57 C 17.11 -9.30 O 16.54 -8.11 O 18.35 -6.58 O 9.67 -14.95 O 24.43 -11.50 C 21.18 -9.67 C 15.84 -14.28 C 14.60 -10.69 C 20.24 -8.64 C 10.86 -12.85 C 22.57 -9.39 C 14.60 -14.98 C 15.84 -9.98 C 12.08 -12.11 C 19.24 -11.40 C 18.42 -12.54 C 17.91 -7.89 C 14.60 -12.11 C 15.84 -12.85 C 10.86 -14.28 C 18.85 -8.93 C 23.51 -10.46 C 12.08 -14.98 C 18.42 -10.28 C 13.32 -14.28 C 13.32 -12.85 C 17.11 -12.11 C 17.11 -10.69 32 1 -1 33 2 -2 3 30 1 4 30 1 31 5 -1 31 6 -2 34 7 -1 35 8 -1 36 9 -2 10 25 2 11 25 1 28 12 -2 13 30 1 14 17 1 14 19 1 15 20 1 15 27 1 16 21 1 16 26 1 17 29 1 18 22 1 18 28 1 19 30 1 20 33 1 21 36 1 22 34 1 23 24 1 23 32 1 24 35 1 29 25 -1 26 27 2 26 34 1 27 35 1 28 31 1 29 32 1 31 33 1 32 36 1 33 34 1 35 36 1', '36 39 H 18.14 -11.19 H 13.32 -15.38 C:24 24.88 -10.15 C:26 23.07 -11.76 C:22 11.30 -16.21 C:28 12.82 -16.26 C:20 13.32 -11.40 C:24 17.11 -13.57 C:16 17.11 -9.30 O 16.54 -8.11 O 18.35 -6.58 O 9.67 -14.95 O 24.43 -11.50 C:32 21.18 -9.67 C:26 15.84 -14.28 C:21 14.60 -10.69 C:30 20.24 -8.64 C:26 10.86 -12.85 C:39 22.57 -9.39 C:19 14.60 -14.98 C:30 15.84 -9.98 C:31 12.08 -12.11 C:27 19.24 -11.40 C:30 18.42 -12.54 C:175 17.91 -7.89 C:134 14.60 -12.11 C:133 15.84 -12.85 C:76 10.86 -14.28 C:43 18.85 -8.93 C:71 23.51 -10.46 C:38 12.08 -14.98 C:46 18.42 -10.28 C:45 13.32 -14.28 C:38 13.32 -12.85 C:50 17.11 -12.11 C:44 17.11 -10.69 32 1 -1 33 2 -2 3 30 1 4 30 1 31 5 -1 31 6 -2 34 7 -1 35 8 -1 36 9 -2 10 25 2 11 25 1 28 12 -2 13 30 1 14 17 1 14 19 1 15 20 1 15 27 1 16 21 1 16 26 1 17 29 1 18 22 1 18 28 1 19 30 1 20 33 1 21 36 1 22 34 1 23 24 1 23 32 1 24 35 1 29 25 -1 26 27 2 26 34 1 27 35 1 28 31 1 29 32 1 31 33 1 32 36 1 33 34 1 35 36 1', 'C30H50O4', 474.334, 'C', 'ph06_1309_8', 4632, '', '', '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
(18402, '', 'methyl 3a,25-dihydroxytirucall-8-en-21-oate', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@@:17]1([C@H:20]([CH2:22][CH2:23][CH2:24][C:25]([CH3:26])([CH3:27])O)[C:21](=O)O[CH3:21001])[CH2:16][CH2:15][C@:14]2([CH3:30])[C:8]4=[C:9]([CH2:11][CH2:12][C@@:13]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][CH2:7]4', '[H][C@@]1([C@H](CCCC(C)(C)O)C(=O)OC)CC[C@]2(C)C4=C(CC[C@@]12C)[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC4', '[H][C@@:47]1([C@H:49]([CH2:30][CH2:29][CH2:44][C:73]([CH3:23])([CH3:27])O)[C:177](=O)O[CH3:51])[CH2:30][CH2:27][C@:50]2([CH3:24])[C:133]4=[C:134]([CH2:21][CH2:30][C@@:44]12[CH3:16])[C@@:37]3([CH3:20])[CH2:31][CH2:27][C@@H:76](O)[C@@:38]([CH3:22])([CH3:28])[C@:45]3([H])[CH2:19][CH2:26]4', '37 40 H 18.14 -11.70 H 13.32 -15.89 C:21001 17.42 -6.04 C:26 24.88 -10.66 C:27 23.07 -12.27 C:29 11.30 -16.72 C:28 12.82 -16.77 C:19 13.32 -11.91 C:30 17.11 -14.08 C:18 17.11 -9.81 O 16.54 -8.62 O 9.67 -15.46 O 24.43 -12.01 C:23 21.18 -10.18 C:7 15.84 -14.79 C:11 14.60 -11.20 C:22 20.24 -9.15 C:2 10.86 -13.36 C:24 22.57 -9.90 C:6 14.60 -15.49 C:12 15.84 -10.49 C:1 12.08 -12.62 C:16 19.24 -11.91 C:15 18.42 -13.05 O 18.35 -7.08 C:21 17.91 -8.40 C:9 14.60 -12.62 C:8 15.84 -13.36 C:3 10.86 -14.79 C:20 18.85 -9.44 C:25 23.51 -10.97 C:4 12.08 -15.49 C:17 18.42 -10.79 C:5 13.32 -14.79 C:10 13.32 -13.36 C:14 17.11 -12.62 C:13 17.11 -11.20 33 1 -1 34 2 -2 3 25 1 4 31 1 5 31 1 32 6 -1 32 7 -2 35 8 -1 36 9 -1 37 10 -2 11 26 2 29 12 -2 13 31 1 14 17 1 14 19 1 15 20 1 15 28 1 16 21 1 16 27 1 17 30 1 18 22 1 18 29 1 19 31 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 25 26 1 30 26 -1 27 28 2 27 35 1 28 36 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.14 -11.70 H 13.32 -15.89 C 17.42 -6.04 C 24.88 -10.66 C 23.07 -12.27 C 11.30 -16.72 C 12.82 -16.77 C 13.32 -11.91 C 17.11 -14.08 C 17.11 -9.81 O 16.54 -8.62 O 9.67 -15.46 O 24.43 -12.01 C 21.18 -10.18 C 15.84 -14.79 C 14.60 -11.20 C 20.24 -9.15 C 10.86 -13.36 C 22.57 -9.90 C 14.60 -15.49 C 15.84 -10.49 C 12.08 -12.62 C 19.24 -11.91 C 18.42 -13.05 O 18.35 -7.08 C 17.91 -8.40 C 14.60 -12.62 C 15.84 -13.36 C 10.86 -14.79 C 18.85 -9.44 C 23.51 -10.97 C 12.08 -15.49 C 18.42 -10.79 C 13.32 -14.79 C 13.32 -13.36 C 17.11 -12.62 C 17.11 -11.20 33 1 -1 34 2 -2 3 25 1 4 31 1 5 31 1 32 6 -1 32 7 -2 35 8 -1 36 9 -1 37 10 -2 11 26 2 29 12 -2 13 31 1 14 17 1 14 19 1 15 20 1 15 28 1 16 21 1 16 27 1 17 30 1 18 22 1 18 29 1 19 31 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 25 26 1 30 26 -1 27 28 2 27 35 1 28 36 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', '37 40 H 18.14 -11.70 H 13.32 -15.89 C:51 17.42 -6.04 C:23 24.88 -10.66 C:27 23.07 -12.27 C:22 11.30 -16.72 C:28 12.82 -16.77 C:20 13.32 -11.91 C:24 17.11 -14.08 C:16 17.11 -9.81 O 16.54 -8.62 O 9.67 -15.46 O 24.43 -12.01 C:29 21.18 -10.18 C:26 15.84 -14.79 C:21 14.60 -11.20 C:30 20.24 -9.15 C:27 10.86 -13.36 C:44 22.57 -9.90 C:19 14.60 -15.49 C:30 15.84 -10.49 C:31 12.08 -12.62 C:30 19.24 -11.91 C:27 18.42 -13.05 O 18.35 -7.08 C:177 17.91 -8.40 C:134 14.60 -12.62 C:133 15.84 -13.36 C:76 10.86 -14.79 C:49 18.85 -9.44 C:73 23.51 -10.97 C:38 12.08 -15.49 C:47 18.42 -10.79 C:45 13.32 -14.79 C:37 13.32 -13.36 C:50 17.11 -12.62 C:44 17.11 -11.20 33 1 -1 34 2 -2 3 25 1 4 31 1 5 31 1 32 6 -1 32 7 -2 35 8 -1 36 9 -1 37 10 -2 11 26 2 29 12 -2 13 31 1 14 17 1 14 19 1 15 20 1 15 28 1 16 21 1 16 27 1 17 30 1 18 22 1 18 29 1 19 31 1 20 34 1 21 37 1 22 35 1 23 24 1 23 33 1 24 36 1 25 26 1 30 26 -1 27 28 2 27 35 1 28 36 1 29 32 1 30 33 1 32 34 1 33 37 1 34 35 1 36 37 1', 'C31H52O4', 488.345, 'C', 'ph06_1309_9', 4632, '', '', '1', 47, NULL, NULL),
(18403, 'Sapimukoside E', '3-O-α-L-arabinopyranosyl-(1-->3)-α-L-rhamnopyranosyl-(1-->2)-[α-L-arabinopyranosyl-(1-->3)]-β-D-glucopyranosyl-21,23R-epoxyltirucalla-7,24-diene-21b -ethoxy-3β-ol', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@:23]9([CH:24]=[C:25]([CH3:27])[CH3:26])[CH2:22][C@@:20]([H])([C@:17]7([H])[CH2:16][CH2:15][C@:14]8([CH3:30])[C:8]6=[CH:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]1O[CH2:305][C@H:304](O)[C@H:303](O)[C@H:302]1O)[C@H:102]2O[C@@H:201]4O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O[C@@H:401]3O[CH2:405][C@H:404](O)[C@H:403](O)[C@H:402]3O)[C@H:202]4O)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[CH2:11][CH2:12][C@@:13]78[CH3:18])[C@@H:21](O[CH2:21001][CH3:21002])O9', '[H][C@]9(C=C(C)C)C[C@@]([H])([C@]7([H])CC[C@]8(C)C6=CC[C@@]5([H])[C@](C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]5(C)[C@@]6([H])CC[C@@]78C)[C@@H](OCC)O9', '[H][C@:76]9([CH:129]=[C:133]([CH3:26])[CH3:18])[CH2:38][C@@:49]([H])([C@:49]7([H])[CH2:28][CH2:34][C@:52]8([CH3:27])[C:146]6=[CH:119][CH2:24][C@@:52]5([H])[C@:40]([CH3:16])([CH3:28])[C@@H:89](O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:70](O)[C@H:89](O[C@@H:105]1O[CH2:68][C@H:70](O)[C@H:75](O)[C@H:73]1O)[C@H:76]2O[C@@H:101]4O[C@@H:70]([CH3:19])[C@H:72](O)[C@@H:82](O[C@@H:107]3O[CH2:67][C@H:70](O)[C@H:75](O)[C@H:73]3O)[C@H:72]4O)[CH2:27][CH2:38][C@:35]5([CH3:14])[C@@:49]6([H])[CH2:18][CH2:33][C@@:44]78[CH3:23])[C@@H:107](O[CH2:63][CH3:16])O9', '79 87 H 26.29 -4.35 H 20.58 -11.53 H 25.56 -7.94 H 19.24 -13.80 H 24.18 -9.54 C:21002 20.58 -4.85 C:27 28.68 -2.56 C:26 26.29 -2.56 C:206 15.52 -18.94 C:29 17.19 -14.65 C:28 18.74 -14.72 C:30 23.12 -11.96 C:19 19.24 -9.77 C:18 23.12 -7.58 O 14.33 -8.45 O 5.84 -16.17 O 5.80 -10.62 O 5.84 -18.96 O 5.80 -13.41 O 13.22 -20.34 O 8.25 -20.34 O 8.22 -14.78 O 10.65 -10.55 O 10.69 -16.15 C:7 21.85 -12.70 C:24 27.51 -4.65 C:21001 21.99 -4.85 C:106 13.09 -9.17 C:6 20.55 -13.41 C:2 16.72 -11.23 C:405 8.25 -16.15 C:305 8.22 -10.62 C:11 20.55 -9.04 C:1 18.01 -10.47 C:16 25.33 -9.77 C:15 24.48 -10.91 C:12 21.85 -8.29 C:22 26.29 -6.76 O 22.69 -6.07 O 9.48 -16.85 O 9.43 -11.31 O 14.33 -16.85 O 14.33 -11.27 O 15.52 -13.41 O 10.69 -18.96 O 10.65 -13.41 O 13.09 -14.75 O 24.93 -4.91 C:25 27.51 -3.25 C:8 21.85 -11.23 C:205 14.33 -18.25 C:404 7.05 -16.85 C:304 7.02 -11.31 C:403 7.05 -18.25 C:303 7.02 -12.70 C:204 13.22 -18.94 C:402 8.25 -18.94 C:302 8.22 -13.41 C:104 11.90 -11.27 C:202 11.90 -16.85 C:105 13.09 -10.55 C:401 9.48 -18.25 C:301 9.43 -12.70 C:201 13.13 -16.15 C:101 14.33 -12.66 C:3 16.72 -12.70 C:21 24.09 -6.07 C:203 11.90 -18.25 C:103 11.90 -12.66 C:102 13.09 -13.41 C:23 26.29 -5.36 C:4 18.01 -13.41 C:9 20.55 -10.47 C:20 24.93 -7.21 C:5 19.24 -12.70 C:17 24.48 -8.60 C:14 23.12 -10.47 C:10 19.24 -11.23 C:13 23.12 -9.04 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 27 1 7 49 1 8 49 1 51 9 -1 72 10 -1 72 11 -2 77 12 -1 78 13 -1 79 14 -2 15 28 1 52 16 -1 53 17 -1 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -1 25 29 1 25 50 2 26 49 2 26 71 1 27 39 1 61 28 -1 29 75 1 30 34 1 30 66 1 31 40 1 31 52 1 32 41 1 32 53 1 33 37 1 33 73 1 34 78 1 35 36 1 35 76 1 36 77 1 37 79 1 38 71 1 38 74 1 67 39 -1 40 62 1 41 63 1 42 51 1 42 64 1 43 61 1 43 65 1 65 44 -1 66 44 -1 62 45 -1 68 45 -1 63 46 -1 69 46 -1 64 47 -2 70 47 -2 48 67 1 48 71 1 50 73 1 50 77 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', '79 87 H 26.29 -4.35 H 20.58 -11.53 H 25.56 -7.94 H 19.24 -13.80 H 24.18 -9.54 C 20.58 -4.85 C 28.68 -2.56 C 26.29 -2.56 C 15.52 -18.94 C 17.19 -14.65 C 18.74 -14.72 C 23.12 -11.96 C 19.24 -9.77 C 23.12 -7.58 O 14.33 -8.45 O 5.84 -16.17 O 5.80 -10.62 O 5.84 -18.96 O 5.80 -13.41 O 13.22 -20.34 O 8.25 -20.34 O 8.22 -14.78 O 10.65 -10.55 O 10.69 -16.15 C 21.85 -12.70 C 27.51 -4.65 C 21.99 -4.85 C 13.09 -9.17 C 20.55 -13.41 C 16.72 -11.23 C 8.25 -16.15 C 8.22 -10.62 C 20.55 -9.04 C 18.01 -10.47 C 25.33 -9.77 C 24.48 -10.91 C 21.85 -8.29 C 26.29 -6.76 O 22.69 -6.07 O 9.48 -16.85 O 9.43 -11.31 O 14.33 -16.85 O 14.33 -11.27 O 15.52 -13.41 O 10.69 -18.96 O 10.65 -13.41 O 13.09 -14.75 O 24.93 -4.91 C 27.51 -3.25 C 21.85 -11.23 C 14.33 -18.25 C 7.05 -16.85 C 7.02 -11.31 C 7.05 -18.25 C 7.02 -12.70 C 13.22 -18.94 C 8.25 -18.94 C 8.22 -13.41 C 11.90 -11.27 C 11.90 -16.85 C 13.09 -10.55 C 9.48 -18.25 C 9.43 -12.70 C 13.13 -16.15 C 14.33 -12.66 C 16.72 -12.70 C 24.09 -6.07 C 11.90 -18.25 C 11.90 -12.66 C 13.09 -13.41 C 26.29 -5.36 C 18.01 -13.41 C 20.55 -10.47 C 24.93 -7.21 C 19.24 -12.70 C 24.48 -8.60 C 23.12 -10.47 C 19.24 -11.23 C 23.12 -9.04 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 27 1 7 49 1 8 49 1 51 9 -1 72 10 -1 72 11 -2 77 12 -1 78 13 -1 79 14 -2 15 28 1 52 16 -1 53 17 -1 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -1 25 29 1 25 50 2 26 49 2 26 71 1 27 39 1 61 28 -1 29 75 1 30 34 1 30 66 1 31 40 1 31 52 1 32 41 1 32 53 1 33 37 1 33 73 1 34 78 1 35 36 1 35 76 1 36 77 1 37 79 1 38 71 1 38 74 1 67 39 -1 40 62 1 41 63 1 42 51 1 42 64 1 43 61 1 43 65 1 65 44 -1 66 44 -1 62 45 -1 68 45 -1 63 46 -1 69 46 -1 64 47 -2 70 47 -2 48 67 1 48 71 1 50 73 1 50 77 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', '79 87 H 26.29 -4.35 H 20.58 -11.53 H 25.56 -7.94 H 19.24 -13.80 H 24.18 -9.54 C:16 20.58 -4.85 C:26 28.68 -2.56 C:18 26.29 -2.56 C:19 15.52 -18.94 C:16 17.19 -14.65 C:28 18.74 -14.72 C:27 23.12 -11.96 C:14 19.24 -9.77 C:23 23.12 -7.58 O 14.33 -8.45 O 5.84 -16.17 O 5.80 -10.62 O 5.84 -18.96 O 5.80 -13.41 O 13.22 -20.34 O 8.25 -20.34 O 8.22 -14.78 O 10.65 -10.55 O 10.69 -16.15 C:119 21.85 -12.70 C:129 27.51 -4.65 C:63 21.99 -4.85 C:63 13.09 -9.17 C:24 20.55 -13.41 C:27 16.72 -11.23 C:67 8.25 -16.15 C:68 8.22 -10.62 C:18 20.55 -9.04 C:38 18.01 -10.47 C:28 25.33 -9.77 C:34 24.48 -10.91 C:33 21.85 -8.29 C:38 26.29 -6.76 O 22.69 -6.07 O 9.48 -16.85 O 9.43 -11.31 O 14.33 -16.85 O 14.33 -11.27 O 15.52 -13.41 O 10.69 -18.96 O 10.65 -13.41 O 13.09 -14.75 O 24.93 -4.91 C:133 27.51 -3.25 C:146 21.85 -11.23 C:70 14.33 -18.25 C:70 7.05 -16.85 C:70 7.02 -11.31 C:75 7.05 -18.25 C:75 7.02 -12.70 C:72 13.22 -18.94 C:73 8.25 -18.94 C:73 8.22 -13.41 C:70 11.90 -11.27 C:72 11.90 -16.85 C:78 13.09 -10.55 C:107 9.48 -18.25 C:105 9.43 -12.70 C:101 13.13 -16.15 C:105 14.33 -12.66 C:89 16.72 -12.70 C:107 24.09 -6.07 C:82 11.90 -18.25 C:89 11.90 -12.66 C:76 13.09 -13.41 C:76 26.29 -5.36 C:40 18.01 -13.41 C:49 20.55 -10.47 C:49 24.93 -7.21 C:52 19.24 -12.70 C:49 24.48 -8.60 C:52 23.12 -10.47 C:35 19.24 -11.23 C:44 23.12 -9.04 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 27 1 7 49 1 8 49 1 51 9 -1 72 10 -1 72 11 -2 77 12 -1 78 13 -1 79 14 -2 15 28 1 52 16 -1 53 17 -1 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -1 25 29 1 25 50 2 26 49 2 26 71 1 27 39 1 61 28 -1 29 75 1 30 34 1 30 66 1 31 40 1 31 52 1 32 41 1 32 53 1 33 37 1 33 73 1 34 78 1 35 36 1 35 76 1 36 77 1 37 79 1 38 71 1 38 74 1 67 39 -1 40 62 1 41 63 1 42 51 1 42 64 1 43 61 1 43 65 1 65 44 -1 66 44 -1 62 45 -1 68 45 -1 63 46 -1 69 46 -1 64 47 -2 70 47 -2 48 67 1 48 71 1 50 73 1 50 77 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', 'C54H88O20', 1056.61, 'P', 'cpb06_1443_1', 4633, '', '', '1', 47, NULL, NULL),
(18404, 'Sapimukoside F', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@:23]9([CH:24]=[C:25]([CH3:27])[CH3:26])[CH2:22][C@@:20]([H])([C@:17]7([H])[CH2:16][CH2:15][C@:14]8([CH3:30])[C:8]6=[CH:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]1O[CH2:305][C@H:304](O)[C@H:303](O)[C@H:302]1O)[C@H:102]2O[C@@H:201]4O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O[C@@H:401]3O[CH2:405][C@@H:404](O)[C@H:403](O)[C@H:402]3O)[C@H:202]4O)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[CH2:11][CH2:12][C@@:13]78[CH3:18])[C@@H:21](O[CH2:21001][CH3:21002])O9', '[H][C@]9(C=C(C)C)C[C@@]([H])([C@]7([H])CC[C@]8(C)C6=CC[C@@]5([H])[C@](C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]5(C)[C@@]6([H])CC[C@@]78C)[C@@H](OCC)O9', '[H][C@:76]9([CH:129]=[C:133]([CH3:26])[CH3:18])[CH2:38][C@@:49]([H])([C@:49]7([H])[CH2:28][CH2:34][C@:52]8([CH3:27])[C:146]6=[CH:119][CH2:24][C@@:52]5([H])[C@:40]([CH3:16])([CH3:28])[C@@H:89](O[C@@H:105]2O[C@H:76]([CH2:63]O)[C@@H:70](O)[C@H:89](O[C@@H:105]1O[CH2:68][C@H:69](O)[C@H:75](O)[C@H:73]1O)[C@H:76]2O[C@@H:101]4O[C@@H:70]([CH3:19])[C@H:72](O)[C@@H:83](O[C@@H:108]3O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]3O)[C@H:72]4O)[CH2:27][CH2:38][C@:35]5([CH3:13])[C@@:49]6([H])[CH2:18][CH2:33][C@@:44]78[CH3:24])[C@@H:107](O[CH2:63][CH3:16])O9', '79 87 H 26.30 -4.29 H 20.58 -11.48 H 25.57 -7.89 H 19.24 -13.75 H 24.18 -9.49 C:21002 20.58 -4.79 C:27 28.69 -2.50 C:26 26.30 -2.50 C:206 15.52 -18.89 C:29 17.19 -14.60 C:28 18.74 -14.67 C:30 23.12 -11.91 C:19 19.24 -9.72 C:18 23.12 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.29 O 8.25 -20.29 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.10 C:7 21.85 -12.65 C:24 27.52 -4.59 C:21001 21.99 -4.79 C:106 13.09 -9.12 C:6 20.55 -13.36 C:2 16.72 -11.18 C:405 8.25 -16.10 C:305 8.22 -10.57 C:11 20.55 -8.99 C:1 18.01 -10.42 C:16 25.34 -9.72 C:15 24.48 -10.86 C:12 21.85 -8.24 C:22 26.30 -6.71 O 22.69 -6.02 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.93 -4.85 C:25 27.52 -3.19 C:8 21.85 -11.18 C:205 14.33 -18.20 C:404 7.05 -16.80 C:304 7.02 -11.26 C:403 7.05 -18.20 C:303 7.02 -12.65 C:204 13.22 -18.89 C:402 8.25 -18.89 C:302 8.22 -13.36 C:104 11.90 -11.22 C:202 11.90 -16.80 C:105 13.09 -10.50 C:401 9.48 -18.20 C:301 9.43 -12.65 C:201 13.13 -16.10 C:101 14.33 -12.61 C:3 16.72 -12.65 C:21 24.09 -6.02 C:203 11.90 -18.20 C:103 11.90 -12.61 C:102 13.09 -13.36 C:23 26.30 -5.31 C:4 18.01 -13.36 C:9 20.55 -10.42 C:20 24.93 -7.16 C:5 19.24 -12.65 C:17 24.48 -8.55 C:14 23.12 -10.42 C:10 19.24 -11.18 C:13 23.12 -8.99 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 27 1 7 49 1 8 49 1 51 9 -1 72 10 -1 72 11 -2 77 12 -1 78 13 -1 79 14 -2 15 28 1 52 16 -2 53 17 -1 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -1 25 29 1 25 50 2 26 49 2 26 71 1 27 39 1 61 28 -1 29 75 1 30 34 1 30 66 1 31 40 1 31 52 1 32 41 1 32 53 1 33 37 1 33 73 1 34 78 1 35 36 1 35 76 1 36 77 1 37 79 1 38 71 1 38 74 1 67 39 -1 40 62 1 41 63 1 42 51 1 42 64 1 43 61 1 43 65 1 65 44 -1 66 44 -1 62 45 -1 68 45 -1 63 46 -1 69 46 -1 64 47 -2 70 47 -2 48 67 1 48 71 1 50 73 1 50 77 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', '79 87 H 26.30 -4.29 H 20.58 -11.48 H 25.57 -7.89 H 19.24 -13.75 H 24.18 -9.49 C 20.58 -4.79 C 28.69 -2.50 C 26.30 -2.50 C 15.52 -18.89 C 17.19 -14.60 C 18.74 -14.67 C 23.12 -11.91 C 19.24 -9.72 C 23.12 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.29 O 8.25 -20.29 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.10 C 21.85 -12.65 C 27.52 -4.59 C 21.99 -4.79 C 13.09 -9.12 C 20.55 -13.36 C 16.72 -11.18 C 8.25 -16.10 C 8.22 -10.57 C 20.55 -8.99 C 18.01 -10.42 C 25.34 -9.72 C 24.48 -10.86 C 21.85 -8.24 C 26.30 -6.71 O 22.69 -6.02 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.93 -4.85 C 27.52 -3.19 C 21.85 -11.18 C 14.33 -18.20 C 7.05 -16.80 C 7.02 -11.26 C 7.05 -18.20 C 7.02 -12.65 C 13.22 -18.89 C 8.25 -18.89 C 8.22 -13.36 C 11.90 -11.22 C 11.90 -16.80 C 13.09 -10.50 C 9.48 -18.20 C 9.43 -12.65 C 13.13 -16.10 C 14.33 -12.61 C 16.72 -12.65 C 24.09 -6.02 C 11.90 -18.20 C 11.90 -12.61 C 13.09 -13.36 C 26.30 -5.31 C 18.01 -13.36 C 20.55 -10.42 C 24.93 -7.16 C 19.24 -12.65 C 24.48 -8.55 C 23.12 -10.42 C 19.24 -11.18 C 23.12 -8.99 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 27 1 7 49 1 8 49 1 51 9 -1 72 10 -1 72 11 -2 77 12 -1 78 13 -1 79 14 -2 15 28 1 52 16 -2 53 17 -1 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -1 25 29 1 25 50 2 26 49 2 26 71 1 27 39 1 61 28 -1 29 75 1 30 34 1 30 66 1 31 40 1 31 52 1 32 41 1 32 53 1 33 37 1 33 73 1 34 78 1 35 36 1 35 76 1 36 77 1 37 79 1 38 71 1 38 74 1 67 39 -1 40 62 1 41 63 1 42 51 1 42 64 1 43 61 1 43 65 1 65 44 -1 66 44 -1 62 45 -1 68 45 -1 63 46 -1 69 46 -1 64 47 -2 70 47 -2 48 67 1 48 71 1 50 73 1 50 77 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', '79 87 H 26.30 -4.29 H 20.58 -11.48 H 25.57 -7.89 H 19.24 -13.75 H 24.18 -9.49 C:16 20.58 -4.79 C:26 28.69 -2.50 C:18 26.30 -2.50 C:19 15.52 -18.89 C:16 17.19 -14.60 C:28 18.74 -14.67 C:27 23.12 -11.91 C:13 19.24 -9.72 C:24 23.12 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.29 O 8.25 -20.29 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.10 C:119 21.85 -12.65 C:129 27.52 -4.59 C:63 21.99 -4.79 C:63 13.09 -9.12 C:24 20.55 -13.36 C:27 16.72 -11.18 C:67 8.25 -16.10 C:68 8.22 -10.57 C:18 20.55 -8.99 C:38 18.01 -10.42 C:28 25.34 -9.72 C:34 24.48 -10.86 C:33 21.85 -8.24 C:38 26.30 -6.71 O 22.69 -6.02 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.93 -4.85 C:133 27.52 -3.19 C:146 21.85 -11.18 C:70 14.33 -18.20 C:71 7.05 -16.80 C:69 7.02 -11.26 C:79 7.05 -18.20 C:75 7.02 -12.65 C:72 13.22 -18.89 C:76 8.25 -18.89 C:73 8.22 -13.36 C:70 11.90 -11.22 C:72 11.90 -16.80 C:76 13.09 -10.50 C:108 9.48 -18.20 C:105 9.43 -12.65 C:101 13.13 -16.10 C:105 14.33 -12.61 C:89 16.72 -12.65 C:107 24.09 -6.02 C:83 11.90 -18.20 C:89 11.90 -12.61 C:76 13.09 -13.36 C:76 26.30 -5.31 C:40 18.01 -13.36 C:49 20.55 -10.42 C:49 24.93 -7.16 C:52 19.24 -12.65 C:49 24.48 -8.55 C:52 23.12 -10.42 C:35 19.24 -11.18 C:44 23.12 -8.99 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 27 1 7 49 1 8 49 1 51 9 -1 72 10 -1 72 11 -2 77 12 -1 78 13 -1 79 14 -2 15 28 1 52 16 -2 53 17 -1 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -1 25 29 1 25 50 2 26 49 2 26 71 1 27 39 1 61 28 -1 29 75 1 30 34 1 30 66 1 31 40 1 31 52 1 32 41 1 32 53 1 33 37 1 33 73 1 34 78 1 35 36 1 35 76 1 36 77 1 37 79 1 38 71 1 38 74 1 67 39 -1 40 62 1 41 63 1 42 51 1 42 64 1 43 61 1 43 65 1 65 44 -1 66 44 -1 62 45 -1 68 45 -1 63 46 -1 69 46 -1 64 47 -2 70 47 -2 48 67 1 48 71 1 50 73 1 50 77 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', 'C54H88O20', 1056.61, 'P', 'cpb06_1443_2', 4633, '', '', '1', 47, NULL, NULL),
(18405, 'sapimukoside G', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@:23]9([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]7([H])[CH2:16][CH2:15][C@:14]8([CH3:30])[C:8]6=[CH:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]1O[CH2:305][C@H:304](O)[C@H:303](O)[C@H:302]1O)[C@H:102]2O[C@@H:201]4O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O[C@@H:401]3O[CH2:405][C@@H:404](O)[C@H:403](O)[C@H:402]3O)[C@H:202]4O)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[CH2:11][CH2:12][C@@:13]78[CH3:18])[C@@H:21](O[CH3:21001])O9', '[H][C@]9(C=C(C)C)C[C@@]([H])([C@]7([H])CC[C@]8(C)C6=CC[C@@]5([H])[C@@](C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]5(C)[C@@]6([H])CC[C@@]78C)[C@@H](OC)O9', '[H][C@:76]9([CH:129]=[C:134]([CH3:18])[CH3:26])[CH2:38][C@@:49]([H])([C@:49]7([H])[CH2:28][CH2:34][C@:52]8([CH3:27])[C:146]6=[CH:119][CH2:24][C@@:52]5([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:89](O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:70](O)[C@H:89](O[C@@H:105]1O[CH2:68][C@H:69](O)[C@H:75](O)[C@H:73]1O)[C@H:76]2O[C@@H:101]4O[C@@H:70]([CH3:19])[C@H:72](O)[C@@H:82](O[C@@H:108]3O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]3O)[C@H:72]4O)[CH2:27][CH2:37][C@:35]5([CH3:13])[C@@:49]6([H])[CH2:18][CH2:33][C@@:44]78[CH3:23])[C@@H:109](O[CH3:55])O9', '78 86 H 26.31 -4.30 H 20.60 -11.48 H 25.58 -7.89 H 19.25 -13.75 H 24.20 -9.49 C:21001 22.01 -4.80 C:26 26.31 -2.50 C:27 28.70 -2.50 C:206 15.52 -18.89 C:28 18.75 -14.67 C:29 17.19 -14.60 C:30 23.14 -11.91 C:19 19.25 -9.72 C:18 23.14 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.30 O 8.25 -20.30 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.12 C:7 21.87 -12.65 C:24 27.53 -4.60 C:106 13.09 -9.12 C:6 20.57 -13.36 C:2 16.72 -11.18 C:405 8.25 -16.12 C:305 8.22 -10.57 C:1 18.02 -10.42 C:11 20.57 -8.99 C:16 25.35 -9.72 C:15 24.50 -10.86 C:12 21.87 -8.24 C:22 26.31 -6.71 O 22.71 -6.02 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.95 -4.86 C:25 27.53 -3.19 C:8 21.87 -11.18 C:205 14.33 -18.20 C:404 7.05 -16.80 C:304 7.02 -11.26 C:403 7.05 -18.20 C:303 7.02 -12.65 C:204 13.22 -18.89 C:402 8.25 -18.89 C:302 8.22 -13.36 C:104 11.90 -11.22 C:202 11.90 -16.80 C:105 13.09 -10.50 C:401 9.48 -18.20 C:301 9.43 -12.65 C:201 13.13 -16.12 C:101 14.33 -12.61 C:3 16.72 -12.65 C:21 24.11 -6.02 C:203 11.90 -18.20 C:103 11.90 -12.61 C:102 13.09 -13.36 C:23 26.31 -5.31 C:4 18.02 -13.36 C:9 20.57 -10.42 C:20 24.95 -7.16 C:5 19.25 -12.65 C:17 24.50 -8.55 C:14 23.14 -10.42 C:10 19.25 -11.18 C:13 23.14 -8.99 70 1 -2 72 2 -2 73 3 -2 74 4 -2 75 5 -1 6 38 1 7 48 1 8 48 1 50 9 -1 71 10 -2 71 11 -1 76 12 -1 77 13 -1 78 14 -2 15 27 1 51 16 -2 52 17 -1 53 18 -1 54 19 -1 55 20 -2 56 21 -2 57 22 -2 58 23 -2 59 24 -1 25 28 1 25 49 2 26 48 2 26 70 1 60 27 -1 28 74 1 29 32 1 29 65 1 30 39 1 30 51 1 31 40 1 31 52 1 32 77 1 33 36 1 33 72 1 34 35 1 34 75 1 35 76 1 36 78 1 37 70 1 37 73 1 66 38 -1 39 61 1 40 62 1 41 50 1 41 63 1 42 60 1 42 64 1 64 43 -1 65 43 -1 61 44 -1 67 44 -1 62 45 -1 68 45 -1 63 46 -2 69 46 -2 47 66 1 47 70 1 49 72 1 49 76 1 50 55 1 51 53 1 52 54 1 53 56 1 54 57 1 55 67 1 56 61 1 57 62 1 58 60 1 58 68 1 59 63 1 59 67 1 64 69 1 65 71 1 66 73 1 68 69 1 71 74 1 72 77 1 73 75 1 74 77 1 75 78 1 76 78 1', '78 86 H 26.31 -4.30 H 20.60 -11.48 H 25.58 -7.89 H 19.25 -13.75 H 24.20 -9.49 C 22.01 -4.80 C 26.31 -2.50 C 28.70 -2.50 C 15.52 -18.89 C 18.75 -14.67 C 17.19 -14.60 C 23.14 -11.91 C 19.25 -9.72 C 23.14 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.30 O 8.25 -20.30 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.12 C 21.87 -12.65 C 27.53 -4.60 C 13.09 -9.12 C 20.57 -13.36 C 16.72 -11.18 C 8.25 -16.12 C 8.22 -10.57 C 18.02 -10.42 C 20.57 -8.99 C 25.35 -9.72 C 24.50 -10.86 C 21.87 -8.24 C 26.31 -6.71 O 22.71 -6.02 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.95 -4.86 C 27.53 -3.19 C 21.87 -11.18 C 14.33 -18.20 C 7.05 -16.80 C 7.02 -11.26 C 7.05 -18.20 C 7.02 -12.65 C 13.22 -18.89 C 8.25 -18.89 C 8.22 -13.36 C 11.90 -11.22 C 11.90 -16.80 C 13.09 -10.50 C 9.48 -18.20 C 9.43 -12.65 C 13.13 -16.12 C 14.33 -12.61 C 16.72 -12.65 C 24.11 -6.02 C 11.90 -18.20 C 11.90 -12.61 C 13.09 -13.36 C 26.31 -5.31 C 18.02 -13.36 C 20.57 -10.42 C 24.95 -7.16 C 19.25 -12.65 C 24.50 -8.55 C 23.14 -10.42 C 19.25 -11.18 C 23.14 -8.99 70 1 -2 72 2 -2 73 3 -2 74 4 -2 75 5 -1 6 38 1 7 48 1 8 48 1 50 9 -1 71 10 -2 71 11 -1 76 12 -1 77 13 -1 78 14 -2 15 27 1 51 16 -2 52 17 -1 53 18 -1 54 19 -1 55 20 -2 56 21 -2 57 22 -2 58 23 -2 59 24 -1 25 28 1 25 49 2 26 48 2 26 70 1 60 27 -1 28 74 1 29 32 1 29 65 1 30 39 1 30 51 1 31 40 1 31 52 1 32 77 1 33 36 1 33 72 1 34 35 1 34 75 1 35 76 1 36 78 1 37 70 1 37 73 1 66 38 -1 39 61 1 40 62 1 41 50 1 41 63 1 42 60 1 42 64 1 64 43 -1 65 43 -1 61 44 -1 67 44 -1 62 45 -1 68 45 -1 63 46 -2 69 46 -2 47 66 1 47 70 1 49 72 1 49 76 1 50 55 1 51 53 1 52 54 1 53 56 1 54 57 1 55 67 1 56 61 1 57 62 1 58 60 1 58 68 1 59 63 1 59 67 1 64 69 1 65 71 1 66 73 1 68 69 1 71 74 1 72 77 1 73 75 1 74 77 1 75 78 1 76 78 1', '78 86 H 26.31 -4.30 H 20.60 -11.48 H 25.58 -7.89 H 19.25 -13.75 H 24.20 -9.49 C:55 22.01 -4.80 C:18 26.31 -2.50 C:26 28.70 -2.50 C:19 15.52 -18.89 C:28 18.75 -14.67 C:16 17.19 -14.60 C:27 23.14 -11.91 C:13 19.25 -9.72 C:23 23.14 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.30 O 8.25 -20.30 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.12 C:119 21.87 -12.65 C:129 27.53 -4.60 C:63 13.09 -9.12 C:24 20.57 -13.36 C:27 16.72 -11.18 C:67 8.25 -16.12 C:68 8.22 -10.57 C:37 18.02 -10.42 C:18 20.57 -8.99 C:28 25.35 -9.72 C:34 24.50 -10.86 C:33 21.87 -8.24 C:38 26.31 -6.71 O 22.71 -6.02 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.95 -4.86 C:134 27.53 -3.19 C:146 21.87 -11.18 C:70 14.33 -18.20 C:71 7.05 -16.80 C:69 7.02 -11.26 C:79 7.05 -18.20 C:75 7.02 -12.65 C:72 13.22 -18.89 C:76 8.25 -18.89 C:73 8.22 -13.36 C:70 11.90 -11.22 C:72 11.90 -16.80 C:78 13.09 -10.50 C:108 9.48 -18.20 C:105 9.43 -12.65 C:101 13.13 -16.12 C:105 14.33 -12.61 C:89 16.72 -12.65 C:109 24.11 -6.02 C:82 11.90 -18.20 C:89 11.90 -12.61 C:76 13.09 -13.36 C:76 26.31 -5.31 C:40 18.02 -13.36 C:49 20.57 -10.42 C:49 24.95 -7.16 C:52 19.25 -12.65 C:49 24.50 -8.55 C:52 23.14 -10.42 C:35 19.25 -11.18 C:44 23.14 -8.99 70 1 -2 72 2 -2 73 3 -2 74 4 -2 75 5 -1 6 38 1 7 48 1 8 48 1 50 9 -1 71 10 -2 71 11 -1 76 12 -1 77 13 -1 78 14 -2 15 27 1 51 16 -2 52 17 -1 53 18 -1 54 19 -1 55 20 -2 56 21 -2 57 22 -2 58 23 -2 59 24 -1 25 28 1 25 49 2 26 48 2 26 70 1 60 27 -1 28 74 1 29 32 1 29 65 1 30 39 1 30 51 1 31 40 1 31 52 1 32 77 1 33 36 1 33 72 1 34 35 1 34 75 1 35 76 1 36 78 1 37 70 1 37 73 1 66 38 -1 39 61 1 40 62 1 41 50 1 41 63 1 42 60 1 42 64 1 64 43 -1 65 43 -1 61 44 -1 67 44 -1 62 45 -1 68 45 -1 63 46 -2 69 46 -2 47 66 1 47 70 1 49 72 1 49 76 1 50 55 1 51 53 1 52 54 1 53 56 1 54 57 1 55 67 1 56 61 1 57 62 1 58 60 1 58 68 1 59 63 1 59 67 1 64 69 1 65 71 1 66 73 1 68 69 1 71 74 1 72 77 1 73 75 1 74 77 1 75 78 1 76 78 1', 'C53H86O20', 1042.59, 'P', 'cpb06_1443_3', 4633, '', '', '1', 47, NULL, NULL),
(18406, 'Sapimukoside H', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@:23]9([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]7([H])[CH2:16][CH2:15][C@:14]8([CH3:30])[C:8]6=[CH:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O)[C@H:303](O)[C@H:302]1O)[C@H:102]2O[C@@H:201]4O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O[C@@H:401]3O[CH2:405][C@H:404](O)[C@H:403](O)[C@H:402]3O)[C@H:202]4O)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[CH2:11][CH2:12][C@@:13]78[CH3:18])[C@@H:21](O[CH2:21001][CH3:21002])O9', '[H][C@]9(C=C(C)C)C[C@@]([H])([C@]7([H])CC[C@]8(C)C6=CC[C@@]5([H])[C@@](C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]5(C)[C@@]6([H])CC[C@@]78C)[C@@H](OCC)O9', '[H][C@:76]9([CH:129]=[C:133]([CH3:26])[CH3:18])[CH2:38][C@@:49]([H])([C@:49]7([H])[CH2:28][CH2:34][C@:52]8([CH3:27])[C:146]6=[CH:119][CH2:24][C@@:52]5([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:89](O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:70](O)[C@H:88](O[C@@H:107]1O[C@@H:67]([CH3:104])[C@H:70](O)[C@H:75](O)[C@H:73]1O)[C@H:77]2O[C@@H:102]4O[C@@H:70]([CH3:19])[C@H:73](O)[C@@H:83](O[C@@H:73]3O[CH2:19][C@H:70](O)[C@H:74](O)[C@H:71]3O)[C@H:72]4O)[CH2:27][CH2:38][C@:35]5([CH3:13])[C@@:49]6([H])[CH2:18][CH2:33][C@@:44]78[CH3:23])[C@@H:107](O[CH2:63][CH3:16])O9', '80 88 H 26.30 -4.36 H 20.59 -11.53 H 25.57 -7.94 H 19.25 -13.80 H 24.19 -9.54 C:21002 20.59 -4.85 C:26 26.30 -2.56 C:27 28.69 -2.56 C:306 8.22 -9.22 C:206 15.52 -18.94 C:28 18.75 -14.72 C:29 17.19 -14.65 C:30 23.13 -11.96 C:19 19.25 -9.77 C:18 23.13 -7.58 O 14.33 -8.45 O 5.84 -16.17 O 5.80 -10.62 O 5.84 -18.96 O 5.80 -13.41 O 13.22 -20.34 O 8.25 -20.34 O 8.22 -14.78 O 10.65 -10.55 O 10.69 -16.15 C:7 21.86 -12.70 C:24 27.52 -4.66 C:21001 22.00 -4.85 C:106 13.09 -9.17 C:6 20.56 -13.41 C:2 16.72 -11.23 C:405 8.25 -16.17 C:11 20.56 -9.04 C:1 18.02 -10.47 C:16 25.34 -9.77 C:15 24.49 -10.91 C:12 21.86 -8.29 C:22 26.30 -6.77 O 22.70 -6.08 O 9.48 -16.85 O 9.43 -11.31 O 14.33 -16.85 O 14.33 -11.27 O 15.52 -13.41 O 10.69 -18.96 O 10.65 -13.41 O 13.09 -14.75 O 24.94 -4.92 C:25 27.52 -3.25 C:8 21.86 -11.23 C:305 8.22 -10.62 C:205 14.33 -18.25 C:404 7.05 -16.85 C:304 7.02 -11.31 C:403 7.05 -18.25 C:303 7.02 -12.70 C:204 13.22 -18.94 C:402 8.25 -18.94 C:302 8.22 -13.41 C:104 11.90 -11.27 C:202 11.90 -16.85 C:105 13.09 -10.55 C:401 9.48 -18.25 C:301 9.43 -12.70 C:201 13.13 -16.17 C:101 14.33 -12.66 C:3 16.72 -12.70 C:21 24.10 -6.08 C:203 11.90 -18.25 C:103 11.90 -12.66 C:102 13.09 -13.41 C:23 26.30 -5.37 C:4 18.02 -13.41 C:9 20.56 -10.47 C:20 24.94 -7.21 C:5 19.25 -12.70 C:17 24.49 -8.60 C:14 23.13 -10.47 C:10 19.25 -11.23 C:13 23.13 -9.04 72 1 -2 74 2 -2 75 3 -2 76 4 -2 77 5 -1 6 28 1 7 49 1 8 49 1 51 9 -2 52 10 -1 73 11 -2 73 12 -1 78 13 -1 79 14 -1 80 15 -2 16 29 1 53 17 -1 54 18 -1 55 19 -1 56 20 -1 57 21 -2 58 22 -2 59 23 -2 60 24 -2 61 25 -1 26 30 1 26 50 2 27 49 2 27 72 1 28 39 1 62 29 -1 30 76 1 31 34 1 31 67 1 32 40 1 32 53 1 33 37 1 33 74 1 34 79 1 35 36 1 35 77 1 36 78 1 37 80 1 38 72 1 38 75 1 68 39 -1 40 63 1 41 51 1 41 64 1 42 52 1 42 65 1 43 62 1 43 66 1 66 44 -1 67 44 -1 63 45 -1 69 45 -1 64 46 -1 70 46 -1 65 47 -2 71 47 -2 48 68 1 48 72 1 50 74 1 50 78 1 51 54 1 52 57 1 53 55 1 54 56 1 55 58 1 56 59 1 57 69 1 58 63 1 59 64 1 60 62 1 60 70 1 61 65 1 61 69 1 66 71 1 67 73 1 68 75 1 70 71 1 73 76 1 74 79 1 75 77 1 76 79 1 77 80 1 78 80 1', '80 88 H 26.30 -4.36 H 20.59 -11.53 H 25.57 -7.94 H 19.25 -13.80 H 24.19 -9.54 C 20.59 -4.85 C 26.30 -2.56 C 28.69 -2.56 C 8.22 -9.22 C 15.52 -18.94 C 18.75 -14.72 C 17.19 -14.65 C 23.13 -11.96 C 19.25 -9.77 C 23.13 -7.58 O 14.33 -8.45 O 5.84 -16.17 O 5.80 -10.62 O 5.84 -18.96 O 5.80 -13.41 O 13.22 -20.34 O 8.25 -20.34 O 8.22 -14.78 O 10.65 -10.55 O 10.69 -16.15 C 21.86 -12.70 C 27.52 -4.66 C 22.00 -4.85 C 13.09 -9.17 C 20.56 -13.41 C 16.72 -11.23 C 8.25 -16.17 C 20.56 -9.04 C 18.02 -10.47 C 25.34 -9.77 C 24.49 -10.91 C 21.86 -8.29 C 26.30 -6.77 O 22.70 -6.08 O 9.48 -16.85 O 9.43 -11.31 O 14.33 -16.85 O 14.33 -11.27 O 15.52 -13.41 O 10.69 -18.96 O 10.65 -13.41 O 13.09 -14.75 O 24.94 -4.92 C 27.52 -3.25 C 21.86 -11.23 C 8.22 -10.62 C 14.33 -18.25 C 7.05 -16.85 C 7.02 -11.31 C 7.05 -18.25 C 7.02 -12.70 C 13.22 -18.94 C 8.25 -18.94 C 8.22 -13.41 C 11.90 -11.27 C 11.90 -16.85 C 13.09 -10.55 C 9.48 -18.25 C 9.43 -12.70 C 13.13 -16.17 C 14.33 -12.66 C 16.72 -12.70 C 24.10 -6.08 C 11.90 -18.25 C 11.90 -12.66 C 13.09 -13.41 C 26.30 -5.37 C 18.02 -13.41 C 20.56 -10.47 C 24.94 -7.21 C 19.25 -12.70 C 24.49 -8.60 C 23.13 -10.47 C 19.25 -11.23 C 23.13 -9.04 72 1 -2 74 2 -2 75 3 -2 76 4 -2 77 5 -1 6 28 1 7 49 1 8 49 1 51 9 -2 52 10 -1 73 11 -2 73 12 -1 78 13 -1 79 14 -1 80 15 -2 16 29 1 53 17 -1 54 18 -1 55 19 -1 56 20 -1 57 21 -2 58 22 -2 59 23 -2 60 24 -2 61 25 -1 26 30 1 26 50 2 27 49 2 27 72 1 28 39 1 62 29 -1 30 76 1 31 34 1 31 67 1 32 40 1 32 53 1 33 37 1 33 74 1 34 79 1 35 36 1 35 77 1 36 78 1 37 80 1 38 72 1 38 75 1 68 39 -1 40 63 1 41 51 1 41 64 1 42 52 1 42 65 1 43 62 1 43 66 1 66 44 -1 67 44 -1 63 45 -1 69 45 -1 64 46 -1 70 46 -1 65 47 -2 71 47 -2 48 68 1 48 72 1 50 74 1 50 78 1 51 54 1 52 57 1 53 55 1 54 56 1 55 58 1 56 59 1 57 69 1 58 63 1 59 64 1 60 62 1 60 70 1 61 65 1 61 69 1 66 71 1 67 73 1 68 75 1 70 71 1 73 76 1 74 79 1 75 77 1 76 79 1 77 80 1 78 80 1', '80 88 H 26.30 -4.36 H 20.59 -11.53 H 25.57 -7.94 H 19.25 -13.80 H 24.19 -9.54 C:16 20.59 -4.85 C:26 26.30 -2.56 C:18 28.69 -2.56 C:104 8.22 -9.22 C:19 15.52 -18.94 C:28 18.75 -14.72 C:16 17.19 -14.65 C:27 23.13 -11.96 C:13 19.25 -9.77 C:23 23.13 -7.58 O 14.33 -8.45 O 5.84 -16.17 O 5.80 -10.62 O 5.84 -18.96 O 5.80 -13.41 O 13.22 -20.34 O 8.25 -20.34 O 8.22 -14.78 O 10.65 -10.55 O 10.69 -16.15 C:119 21.86 -12.70 C:129 27.52 -4.66 C:63 22.00 -4.85 C:63 13.09 -9.17 C:24 20.56 -13.41 C:27 16.72 -11.23 C:19 8.25 -16.17 C:18 20.56 -9.04 C:38 18.02 -10.47 C:28 25.34 -9.77 C:34 24.49 -10.91 C:33 21.86 -8.29 C:38 26.30 -6.77 O 22.70 -6.08 O 9.48 -16.85 O 9.43 -11.31 O 14.33 -16.85 O 14.33 -11.27 O 15.52 -13.41 O 10.69 -18.96 O 10.65 -13.41 O 13.09 -14.75 O 24.94 -4.92 C:133 27.52 -3.25 C:146 21.86 -11.23 C:67 8.22 -10.62 C:70 14.33 -18.25 C:70 7.05 -16.85 C:70 7.02 -11.31 C:74 7.05 -18.25 C:75 7.02 -12.70 C:73 13.22 -18.94 C:71 8.25 -18.94 C:73 8.22 -13.41 C:70 11.90 -11.27 C:72 11.90 -16.85 C:78 13.09 -10.55 C:73 9.48 -18.25 C:107 9.43 -12.70 C:102 13.13 -16.17 C:105 14.33 -12.66 C:89 16.72 -12.70 C:107 24.10 -6.08 C:83 11.90 -18.25 C:88 11.90 -12.66 C:77 13.09 -13.41 C:76 26.30 -5.37 C:40 18.02 -13.41 C:49 20.56 -10.47 C:49 24.94 -7.21 C:52 19.25 -12.70 C:49 24.49 -8.60 C:52 23.13 -10.47 C:35 19.25 -11.23 C:44 23.13 -9.04 72 1 -2 74 2 -2 75 3 -2 76 4 -2 77 5 -1 6 28 1 7 49 1 8 49 1 51 9 -2 52 10 -1 73 11 -2 73 12 -1 78 13 -1 79 14 -1 80 15 -2 16 29 1 53 17 -1 54 18 -1 55 19 -1 56 20 -1 57 21 -2 58 22 -2 59 23 -2 60 24 -2 61 25 -1 26 30 1 26 50 2 27 49 2 27 72 1 28 39 1 62 29 -1 30 76 1 31 34 1 31 67 1 32 40 1 32 53 1 33 37 1 33 74 1 34 79 1 35 36 1 35 77 1 36 78 1 37 80 1 38 72 1 38 75 1 68 39 -1 40 63 1 41 51 1 41 64 1 42 52 1 42 65 1 43 62 1 43 66 1 66 44 -1 67 44 -1 63 45 -1 69 45 -1 64 46 -1 70 46 -1 65 47 -2 71 47 -2 48 68 1 48 72 1 50 74 1 50 78 1 51 54 1 52 57 1 53 55 1 54 56 1 55 58 1 56 59 1 57 69 1 58 63 1 59 64 1 60 62 1 60 70 1 61 65 1 61 69 1 66 71 1 67 73 1 68 75 1 70 71 1 73 76 1 74 79 1 75 77 1 76 79 1 77 80 1 78 80 1', 'C55H90O20', 1070.62, 'P', 'cpb06_1443_4', 4633, '', '', '1', 47, NULL, NULL),
(18407, 'sapimukoside I', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@:23]9([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]7([H])[CH2:16][CH2:15][C@:14]8([CH3:30])[C:8]6=[CH:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O)[C@H:303](O)[C@H:302]1O)[C@H:102]2O[C@@H:201]4O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O[C@@H:401]3O[CH2:405][C@H:404](O)[C@H:403](O)[C@H:402]3O)[C@H:202]4O)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[CH2:11][CH2:12][C@@:13]78[CH3:18])[C@@H:21](O[CH3:21001])O9', '[H][C@]9(C=C(C)C)C[C@@]([H])([C@]7([H])CC[C@]8(C)C6=CC[C@@]5([H])[C@@](C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H]4O)CC[C@]5(C)[C@@]6([H])CC[C@@]78C)[C@@H](OC)O9', '[H][C@:76]9([CH:129]=[C:134]([CH3:18])[CH3:26])[CH2:37][C@@:49]([H])([C@:49]7([H])[CH2:28][CH2:34][C@:52]8([CH3:27])[C:146]6=[CH:119][CH2:24][C@@:52]5([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:89](O[C@@H:105]2O[C@H:78]([CH2:62]O)[C@@H:70](O)[C@H:88](O[C@@H:107]1O[C@@H:67]([CH3:104])[C@H:70](O)[C@H:75](O)[C@H:73]1O)[C@H:77]2O[C@@H:102]4O[C@@H:70]([CH3:19])[C@H:73](O)[C@@H:83](O[C@@H:73]3O[CH2:19][C@H:70](O)[C@H:74](O)[C@H:71]3O)[C@H:72]4O)[CH2:27][CH2:38][C@:35]5([CH3:13])[C@@:49]6([H])[CH2:18][CH2:33][C@@:44]78[CH3:23])[C@@H:107](O[CH3:55])O9', '79 87 H 26.31 -4.30 H 20.59 -11.48 H 25.57 -7.89 H 19.25 -13.75 H 24.19 -9.49 C:21001 22.00 -4.79 C:26 26.31 -2.50 C:27 28.70 -2.50 C:306 8.22 -9.17 C:206 15.52 -18.89 C:28 18.75 -14.67 C:29 17.19 -14.60 C:30 23.13 -11.91 C:19 19.25 -9.72 C:18 23.13 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.29 O 8.25 -20.29 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.10 C:7 21.86 -12.65 C:24 27.53 -4.60 C:106 13.09 -9.12 C:6 20.56 -13.36 C:2 16.72 -11.18 C:405 8.25 -16.12 C:1 18.02 -10.42 C:11 20.56 -8.99 C:16 25.34 -9.72 C:15 24.49 -10.86 C:12 21.86 -8.24 C:22 26.31 -6.72 O 22.70 -6.03 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.94 -4.86 C:25 27.53 -3.19 C:8 21.86 -11.18 C:305 8.22 -10.57 C:205 14.33 -18.20 C:404 7.05 -16.80 C:304 7.02 -11.26 C:403 7.05 -18.20 C:303 7.02 -12.65 C:204 13.22 -18.89 C:402 8.25 -18.89 C:302 8.22 -13.36 C:104 11.90 -11.22 C:202 11.90 -16.80 C:105 13.09 -10.50 C:401 9.48 -18.20 C:301 9.43 -12.65 C:201 13.13 -16.12 C:101 14.33 -12.61 C:3 16.72 -12.65 C:21 24.10 -6.03 C:203 11.90 -18.20 C:103 11.90 -12.61 C:102 13.09 -13.36 C:23 26.31 -5.32 C:4 18.02 -13.36 C:9 20.56 -10.42 C:20 24.94 -7.16 C:5 19.25 -12.65 C:17 24.49 -8.55 C:14 23.13 -10.42 C:10 19.25 -11.18 C:13 23.13 -8.99 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 38 1 7 48 1 8 48 1 50 9 -2 51 10 -1 72 11 -2 72 12 -1 77 13 -1 78 14 -1 79 15 -2 16 28 1 52 17 -1 53 18 -1 54 19 -1 55 20 -1 56 21 -2 57 22 -2 58 23 -2 59 24 -2 60 25 -1 26 29 1 26 49 2 27 48 2 27 71 1 61 28 -1 29 75 1 30 32 1 30 66 1 31 39 1 31 52 1 32 78 1 33 36 1 33 73 1 34 35 1 34 76 1 35 77 1 36 79 1 37 71 1 37 74 1 67 38 -1 39 62 1 40 50 1 40 63 1 41 51 1 41 64 1 42 61 1 42 65 1 65 43 -1 66 43 -1 62 44 -1 68 44 -1 63 45 -1 69 45 -1 64 46 -2 70 46 -2 47 67 1 47 71 1 49 73 1 49 77 1 50 53 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', '79 87 H 26.31 -4.30 H 20.59 -11.48 H 25.57 -7.89 H 19.25 -13.75 H 24.19 -9.49 C 22.00 -4.79 C 26.31 -2.50 C 28.70 -2.50 C 8.22 -9.17 C 15.52 -18.89 C 18.75 -14.67 C 17.19 -14.60 C 23.13 -11.91 C 19.25 -9.72 C 23.13 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.29 O 8.25 -20.29 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.10 C 21.86 -12.65 C 27.53 -4.60 C 13.09 -9.12 C 20.56 -13.36 C 16.72 -11.18 C 8.25 -16.12 C 18.02 -10.42 C 20.56 -8.99 C 25.34 -9.72 C 24.49 -10.86 C 21.86 -8.24 C 26.31 -6.72 O 22.70 -6.03 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.94 -4.86 C 27.53 -3.19 C 21.86 -11.18 C 8.22 -10.57 C 14.33 -18.20 C 7.05 -16.80 C 7.02 -11.26 C 7.05 -18.20 C 7.02 -12.65 C 13.22 -18.89 C 8.25 -18.89 C 8.22 -13.36 C 11.90 -11.22 C 11.90 -16.80 C 13.09 -10.50 C 9.48 -18.20 C 9.43 -12.65 C 13.13 -16.12 C 14.33 -12.61 C 16.72 -12.65 C 24.10 -6.03 C 11.90 -18.20 C 11.90 -12.61 C 13.09 -13.36 C 26.31 -5.32 C 18.02 -13.36 C 20.56 -10.42 C 24.94 -7.16 C 19.25 -12.65 C 24.49 -8.55 C 23.13 -10.42 C 19.25 -11.18 C 23.13 -8.99 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 38 1 7 48 1 8 48 1 50 9 -2 51 10 -1 72 11 -2 72 12 -1 77 13 -1 78 14 -1 79 15 -2 16 28 1 52 17 -1 53 18 -1 54 19 -1 55 20 -1 56 21 -2 57 22 -2 58 23 -2 59 24 -2 60 25 -1 26 29 1 26 49 2 27 48 2 27 71 1 61 28 -1 29 75 1 30 32 1 30 66 1 31 39 1 31 52 1 32 78 1 33 36 1 33 73 1 34 35 1 34 76 1 35 77 1 36 79 1 37 71 1 37 74 1 67 38 -1 39 62 1 40 50 1 40 63 1 41 51 1 41 64 1 42 61 1 42 65 1 65 43 -1 66 43 -1 62 44 -1 68 44 -1 63 45 -1 69 45 -1 64 46 -2 70 46 -2 47 67 1 47 71 1 49 73 1 49 77 1 50 53 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', '79 87 H 26.31 -4.30 H 20.59 -11.48 H 25.57 -7.89 H 19.25 -13.75 H 24.19 -9.49 C:55 22.00 -4.79 C:18 26.31 -2.50 C:26 28.70 -2.50 C:104 8.22 -9.17 C:19 15.52 -18.89 C:28 18.75 -14.67 C:16 17.19 -14.60 C:27 23.13 -11.91 C:13 19.25 -9.72 C:23 23.13 -7.53 O 14.33 -8.40 O 5.84 -16.12 O 5.80 -10.57 O 5.84 -18.91 O 5.80 -13.36 O 13.22 -20.29 O 8.25 -20.29 O 8.22 -14.73 O 10.65 -10.50 O 10.69 -16.10 C:119 21.86 -12.65 C:129 27.53 -4.60 C:62 13.09 -9.12 C:24 20.56 -13.36 C:27 16.72 -11.18 C:19 8.25 -16.12 C:38 18.02 -10.42 C:18 20.56 -8.99 C:28 25.34 -9.72 C:34 24.49 -10.86 C:33 21.86 -8.24 C:37 26.31 -6.72 O 22.70 -6.03 O 9.48 -16.80 O 9.43 -11.26 O 14.33 -16.80 O 14.33 -11.22 O 15.52 -13.36 O 10.69 -18.89 O 10.65 -13.36 O 13.09 -14.70 O 24.94 -4.86 C:134 27.53 -3.19 C:146 21.86 -11.18 C:67 8.22 -10.57 C:70 14.33 -18.20 C:70 7.05 -16.80 C:70 7.02 -11.26 C:74 7.05 -18.20 C:75 7.02 -12.65 C:73 13.22 -18.89 C:71 8.25 -18.89 C:73 8.22 -13.36 C:70 11.90 -11.22 C:72 11.90 -16.80 C:78 13.09 -10.50 C:73 9.48 -18.20 C:107 9.43 -12.65 C:102 13.13 -16.12 C:105 14.33 -12.61 C:89 16.72 -12.65 C:107 24.10 -6.03 C:83 11.90 -18.20 C:88 11.90 -12.61 C:77 13.09 -13.36 C:76 26.31 -5.32 C:40 18.02 -13.36 C:49 20.56 -10.42 C:49 24.94 -7.16 C:52 19.25 -12.65 C:49 24.49 -8.55 C:52 23.13 -10.42 C:35 19.25 -11.18 C:44 23.13 -8.99 71 1 -2 73 2 -2 74 3 -2 75 4 -2 76 5 -1 6 38 1 7 48 1 8 48 1 50 9 -2 51 10 -1 72 11 -2 72 12 -1 77 13 -1 78 14 -1 79 15 -2 16 28 1 52 17 -1 53 18 -1 54 19 -1 55 20 -1 56 21 -2 57 22 -2 58 23 -2 59 24 -2 60 25 -1 26 29 1 26 49 2 27 48 2 27 71 1 61 28 -1 29 75 1 30 32 1 30 66 1 31 39 1 31 52 1 32 78 1 33 36 1 33 73 1 34 35 1 34 76 1 35 77 1 36 79 1 37 71 1 37 74 1 67 38 -1 39 62 1 40 50 1 40 63 1 41 51 1 41 64 1 42 61 1 42 65 1 65 43 -1 66 43 -1 62 44 -1 68 44 -1 63 45 -1 69 45 -1 64 46 -2 70 46 -2 47 67 1 47 71 1 49 73 1 49 77 1 50 53 1 51 56 1 52 54 1 53 55 1 54 57 1 55 58 1 56 68 1 57 62 1 58 63 1 59 61 1 59 69 1 60 64 1 60 68 1 65 70 1 66 72 1 67 74 1 69 70 1 72 75 1 73 78 1 74 76 1 75 78 1 76 79 1 77 79 1', 'C54H88O20', 1056.61, 'P', 'cpb06_1443_5', 4633, '', '', '1', 47, NULL, NULL),
(18408, 'Sapimukoside J', '', 'Terpenoids', 'Triterpenoids', 'Tirucallanes', '[H][C@:23]7([CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]5([H])[CH2:16][CH2:15][C@:14]6([CH3:30])[C:8]4=[CH:7][CH2:6][C@@:5]3([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@@:13]56[CH3:18])[C@@H:21](O[CH2:21001][CH3:21002])O7', '[H][C@]7(C=C(C)C)C[C@@]([H])([C@]5([H])CC[C@]6(C)C4=CC[C@@]3([H])[C@@](C)(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)[C@@]4([H])CC[C@@]56C)[C@@H](OCC)O7', '[H][C@:76]7([CH:129]=[C:133]([CH3:18])[CH3:26])[CH2:37][C@@:49]([H])([C@:49]5([H])[CH2:28][CH2:34][C@:52]6([CH3:27])[C:146]4=[CH:119][CH2:24][C@@:52]3([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:90](O[C@@H:107]2O[C@H:79]([CH2:68]O[C@@H:103]1O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:72]1O)[C@@H:72](O)[C@H:76](O)[C@H:77]2O)[CH2:27][CH2:37][C@:35]3([CH3:13])[C@@:49]4([H])[CH2:18][CH2:33][C@@:44]56[CH3:23])[C@@H:107](O[CH2:9999][CH3:16])O7', '61 67 H 23.87 -7.15 H 18.17 -14.32 H 23.14 -10.74 H 16.83 -16.60 H 21.78 -12.34 C:21002 18.17 -7.67 C:26 23.87 -5.36 C:27 26.26 -5.34 C:206 14.31 -7.05 C:28 16.33 -17.52 C:29 14.78 -17.45 C:30 20.72 -14.76 C:19 16.83 -12.57 C:18 20.72 -10.38 O 11.92 -5.65 O 9.49 -7.05 O 8.24 -16.21 O 8.24 -13.35 O 9.49 -9.85 O 10.68 -17.55 C:7 19.43 -15.50 C:24 25.08 -7.45 C:21001 19.57 -7.67 C:6 18.14 -16.21 C:2 14.31 -14.02 C:106 10.68 -11.97 C:1 15.60 -13.27 C:11 18.14 -11.84 C:16 22.92 -12.57 C:15 22.08 -13.70 C:12 19.43 -11.09 C:22 23.87 -9.56 O 20.28 -8.88 O 11.92 -11.25 O 13.13 -9.15 O 11.92 -14.06 O 13.13 -16.21 O 22.52 -7.71 C:25 25.08 -6.05 C:8 19.43 -14.02 C:205 13.13 -7.75 C:204 11.92 -7.05 C:203 10.68 -7.75 C:103 9.49 -15.46 C:104 9.49 -14.06 C:202 10.68 -9.15 C:102 10.68 -16.21 C:105 10.68 -13.35 C:201 11.92 -9.85 C:101 11.92 -15.46 C:3 14.31 -15.50 C:21 21.69 -8.88 C:23 23.87 -8.16 C:4 15.60 -16.21 C:9 18.14 -13.27 C:20 22.52 -10.01 C:5 16.83 -15.50 C:17 22.08 -11.40 C:14 20.72 -13.27 C:10 16.83 -14.02 C:13 20.72 -11.84 53 1 -2 55 2 -2 56 3 -2 57 4 -2 58 5 -1 6 23 1 7 39 1 8 39 1 41 9 -2 54 10 -2 54 11 -1 59 12 -1 60 13 -1 61 14 -2 42 15 -1 43 16 -2 44 17 -1 45 18 -2 46 19 -2 47 20 -2 21 24 1 21 40 2 22 39 2 22 53 1 23 33 1 24 57 1 25 27 1 25 51 1 26 34 1 48 26 -1 27 60 1 28 31 1 28 55 1 29 30 1 29 58 1 30 59 1 31 61 1 32 53 1 32 56 1 52 33 -1 49 34 -1 35 41 1 35 49 1 36 48 1 36 50 1 50 37 -1 51 37 -1 38 52 1 38 53 1 40 55 1 40 59 1 41 42 1 42 43 1 43 46 1 44 45 1 44 47 1 45 48 1 46 49 1 47 50 1 51 54 1 52 56 1 54 57 1 55 60 1 56 58 1 57 60 1 58 61 1 59 61 1', '61 67 H 23.87 -7.15 H 18.17 -14.32 H 23.14 -10.74 H 16.83 -16.60 H 21.78 -12.34 C 18.17 -7.67 C 23.87 -5.36 C 26.26 -5.34 C 14.31 -7.05 C 16.33 -17.52 C 14.78 -17.45 C 20.72 -14.76 C 16.83 -12.57 C 20.72 -10.38 O 11.92 -5.65 O 9.49 -7.05 O 8.24 -16.21 O 8.24 -13.35 O 9.49 -9.85 O 10.68 -17.55 C 19.43 -15.50 C 25.08 -7.45 C 19.57 -7.67 C 18.14 -16.21 C 14.31 -14.02 C 10.68 -11.97 C 15.60 -13.27 C 18.14 -11.84 C 22.92 -12.57 C 22.08 -13.70 C 19.43 -11.09 C 23.87 -9.56 O 20.28 -8.88 O 11.92 -11.25 O 13.13 -9.15 O 11.92 -14.06 O 13.13 -16.21 O 22.52 -7.71 C 25.08 -6.05 C 19.43 -14.02 C 13.13 -7.75 C 11.92 -7.05 C 10.68 -7.75 C 9.49 -15.46 C 9.49 -14.06 C 10.68 -9.15 C 10.68 -16.21 C 10.68 -13.35 C 11.92 -9.85 C 11.92 -15.46 C 14.31 -15.50 C 21.69 -8.88 C 23.87 -8.16 C 15.60 -16.21 C 18.14 -13.27 C 22.52 -10.01 C 16.83 -15.50 C 22.08 -11.40 C 20.72 -13.27 C 16.83 -14.02 C 20.72 -11.84 53 1 -2 55 2 -2 56 3 -2 57 4 -2 58 5 -1 6 23 1 7 39 1 8 39 1 41 9 -2 54 10 -2 54 11 -1 59 12 -1 60 13 -1 61 14 -2 42 15 -1 43 16 -2 44 17 -1 45 18 -2 46 19 -2 47 20 -2 21 24 1 21 40 2 22 39 2 22 53 1 23 33 1 24 57 1 25 27 1 25 51 1 26 34 1 48 26 -1 27 60 1 28 31 1 28 55 1 29 30 1 29 58 1 30 59 1 31 61 1 32 53 1 32 56 1 52 33 -1 49 34 -1 35 41 1 35 49 1 36 48 1 36 50 1 50 37 -1 51 37 -1 38 52 1 38 53 1 40 55 1 40 59 1 41 42 1 42 43 1 43 46 1 44 45 1 44 47 1 45 48 1 46 49 1 47 50 1 51 54 1 52 56 1 54 57 1 55 60 1 56 58 1 57 60 1 58 61 1 59 61 1', '61 67 H 23.87 -7.15 H 18.17 -14.32 H 23.14 -10.74 H 16.83 -16.60 H 21.78 -12.34 C:16 18.17 -7.67 C:18 23.87 -5.36 C:26 26.26 -5.34 C:19 14.31 -7.05 C:28 16.33 -17.52 C:16 14.78 -17.45 C:27 20.72 -14.76 C:13 16.83 -12.57 C:23 20.72 -10.38 O 11.92 -5.65 O 9.49 -7.05 O 8.24 -16.21 O 8.24 -13.35 O 9.49 -9.85 O 10.68 -17.55 C:119 19.43 -15.50 C:129 25.08 -7.45 C 19.57 -7.67 C:24 18.14 -16.21 C:27 14.31 -14.02 C:68 10.68 -11.97 C:37 15.60 -13.27 C:18 18.14 -11.84 C:28 22.92 -12.57 C:34 22.08 -13.70 C:33 19.43 -11.09 C:37 23.87 -9.56 O 20.28 -8.88 O 11.92 -11.25 O 13.13 -9.15 O 11.92 -14.06 O 13.13 -16.21 O 22.52 -7.71 C:133 25.08 -6.05 C:146 19.43 -14.02 C:70 13.13 -7.75 C:74 11.92 -7.05 C:73 10.68 -7.75 C:76 9.49 -15.46 C:72 9.49 -14.06 C:72 10.68 -9.15 C:77 10.68 -16.21 C:79 10.68 -13.35 C:103 11.92 -9.85 C:107 11.92 -15.46 C:90 14.31 -15.50 C:107 21.69 -8.88 C:76 23.87 -8.16 C:40 15.60 -16.21 C:49 18.14 -13.27 C:49 22.52 -10.01 C:52 16.83 -15.50 C:49 22.08 -11.40 C:52 20.72 -13.27 C:35 16.83 -14.02 C:44 20.72 -11.84 53 1 -2 55 2 -2 56 3 -2 57 4 -2 58 5 -1 6 23 1 7 39 1 8 39 1 41 9 -2 54 10 -2 54 11 -1 59 12 -1 60 13 -1 61 14 -2 42 15 -1 43 16 -2 44 17 -1 45 18 -2 46 19 -2 47 20 -2 21 24 1 21 40 2 22 39 2 22 53 1 23 33 1 24 57 1 25 27 1 25 51 1 26 34 1 48 26 -1 27 60 1 28 31 1 28 55 1 29 30 1 29 58 1 30 59 1 31 61 1 32 53 1 32 56 1 52 33 -1 49 34 -1 35 41 1 35 49 1 36 48 1 36 50 1 50 37 -1 51 37 -1 38 52 1 38 53 1 40 55 1 40 59 1 41 42 1 42 43 1 43 46 1 44 45 1 44 47 1 45 48 1 46 49 1 47 50 1 51 54 1 52 56 1 54 57 1 55 60 1 56 58 1 57 60 1 58 61 1 59 61 1', 'C44H72O12', 792.503, 'P', 'cpb06_1443_6', 4633, '', '', '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
(18409, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:26])([CH3:27])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:77]6([C@H:76](O)[C:73]([CH3:26])([CH3:27])O)[CH2:32][C@@:49]([H])([C@:48]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@H:109](O[CH3:56])O6', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C:21001 19.01 -7.21 C:3301 8.76 -13.72 C:3004 7.55 -15.83 C:26 26.99 -7.02 C:27 25.77 -9.14 C:29 14.06 -17.18 C:28 15.65 -17.23 C:19 16.18 -12.17 C:30 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C:3002 9.97 -15.83 C:2 13.61 -13.65 C:1 14.88 -12.89 C:16 22.35 -12.17 C:11 17.51 -11.42 C:12 18.81 -10.68 C:15 21.50 -13.32 C:6 17.51 -15.92 C:22 23.32 -9.14 C:18 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:3003 8.76 -15.12 C:3001 11.18 -15.12 C:7 18.81 -15.19 C:24 24.55 -7.02 C:3 13.61 -15.19 C:21 21.12 -8.42 C:25 25.77 -7.72 C:4 14.88 -15.92 C:23 23.32 -7.72 C:20 21.96 -9.58 C:5 16.18 -15.19 C:17 21.50 -10.99 C:9 17.51 -12.89 C:10 16.18 -13.65 C:8 18.81 -13.65 C:13 20.11 -11.42 C:14 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 33 2 34 16 -2 35 17 -2 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 33 1 36 30 -2 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C 19.01 -7.21 C 8.76 -13.72 C 7.55 -15.83 C 26.99 -7.02 C 25.77 -9.14 C 14.06 -17.18 C 15.65 -17.23 C 16.18 -12.17 C 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C 9.97 -15.83 C 13.61 -13.65 C 14.88 -12.89 C 22.35 -12.17 C 17.51 -11.42 C 18.81 -10.68 C 21.50 -13.32 C 17.51 -15.92 C 23.32 -9.14 C 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C 8.76 -15.12 C 11.18 -15.12 C 18.81 -15.19 C 24.55 -7.02 C 13.61 -15.19 C 21.12 -8.42 C 25.77 -7.72 C 14.88 -15.92 C 23.32 -7.72 C 21.96 -9.58 C 16.18 -15.19 C 21.50 -10.99 C 17.51 -12.89 C 16.18 -13.65 C 18.81 -13.65 C 20.11 -11.42 C 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 33 2 34 16 -2 35 17 -2 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 33 1 36 30 -2 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C:56 19.01 -7.21 C:20 8.76 -13.72 C:27 7.55 -15.83 C:26 26.99 -7.02 C:27 25.77 -9.14 C:22 14.06 -17.18 C:28 15.65 -17.23 C:16 16.18 -12.17 C:20 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C:117 9.97 -15.83 C:23 13.61 -13.65 C:34 14.88 -12.89 C:26 22.35 -12.17 C:16 17.51 -11.42 C:26 18.81 -10.68 C:26 21.50 -13.32 C:24 17.51 -15.92 C:32 23.32 -9.14 C:14 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:156 8.76 -15.12 C:167 11.18 -15.12 C:74 18.81 -15.19 C:76 24.55 -7.02 C:77 13.61 -15.19 C:109 21.12 -8.42 C:73 25.77 -7.72 C:36 14.88 -15.92 C:77 23.32 -7.72 C:49 21.96 -9.58 C:41 16.18 -15.19 C:48 21.50 -10.99 C:44 17.51 -12.89 C:37 16.18 -13.65 C:39 18.81 -13.65 C:29 20.11 -11.42 C:36 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 33 2 34 16 -2 35 17 -2 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 33 1 36 30 -2 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', 'C36H58O7', 602.421, 'C', 'tt05_10569_1', 4634, '', '', '1', 47, NULL, NULL),
(18410, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:27])([CH3:26])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:79]6([C@H:77](O)[C:73]([CH3:26])([CH3:26])O)[CH2:31][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:36]([CH3:28])([CH3:22])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:105](O[CH3:55])O6', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C:21001 19.01 -7.21 C:3004 7.55 -15.83 C:3301 8.76 -13.72 C:27 25.77 -9.14 C:26 26.99 -7.02 C:28 15.65 -17.23 C:29 14.06 -17.18 C:19 16.18 -12.17 C:30 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C:3002 9.97 -15.83 C:2 13.61 -13.65 C:1 14.88 -12.89 C:16 22.35 -12.17 C:11 17.51 -11.42 C:12 18.81 -10.68 C:15 21.50 -13.32 C:6 17.51 -15.92 C:22 23.32 -9.14 C:18 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:3003 8.76 -15.12 C:3001 11.18 -15.12 C:7 18.81 -15.19 C:24 24.55 -7.02 C:3 13.61 -15.19 C:21 21.12 -8.42 C:25 25.77 -7.72 C:4 14.88 -15.92 C:23 23.32 -7.72 C:20 21.96 -9.58 C:5 16.18 -15.19 C:17 21.50 -10.99 C:9 17.51 -12.89 C:10 16.18 -13.65 C:8 18.81 -13.65 C:13 20.11 -11.42 C:14 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 33 2 34 16 -2 35 17 -2 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 33 1 36 30 -2 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C 19.01 -7.21 C 7.55 -15.83 C 8.76 -13.72 C 25.77 -9.14 C 26.99 -7.02 C 15.65 -17.23 C 14.06 -17.18 C 16.18 -12.17 C 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C 9.97 -15.83 C 13.61 -13.65 C 14.88 -12.89 C 22.35 -12.17 C 17.51 -11.42 C 18.81 -10.68 C 21.50 -13.32 C 17.51 -15.92 C 23.32 -9.14 C 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C 8.76 -15.12 C 11.18 -15.12 C 18.81 -15.19 C 24.55 -7.02 C 13.61 -15.19 C 21.12 -8.42 C 25.77 -7.72 C 14.88 -15.92 C 23.32 -7.72 C 21.96 -9.58 C 16.18 -15.19 C 21.50 -10.99 C 17.51 -12.89 C 16.18 -13.65 C 18.81 -13.65 C 20.11 -11.42 C 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 33 2 34 16 -2 35 17 -2 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 33 1 36 30 -2 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C:55 19.01 -7.21 C:27 7.55 -15.83 C:20 8.76 -13.72 C:26 25.77 -9.14 C:26 26.99 -7.02 C:28 15.65 -17.23 C:22 14.06 -17.18 C:16 16.18 -12.17 C:20 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C:117 9.97 -15.83 C:23 13.61 -13.65 C:34 14.88 -12.89 C:28 22.35 -12.17 C:16 17.51 -11.42 C:25 18.81 -10.68 C:26 21.50 -13.32 C:24 17.51 -15.92 C:31 23.32 -9.14 C:14 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:156 8.76 -15.12 C:167 11.18 -15.12 C:74 18.81 -15.19 C:77 24.55 -7.02 C:77 13.61 -15.19 C:105 21.12 -8.42 C:73 25.77 -7.72 C:36 14.88 -15.92 C:79 23.32 -7.72 C:49 21.96 -9.58 C:41 16.18 -15.19 C:45 21.50 -10.99 C:44 17.51 -12.89 C:37 16.18 -13.65 C:39 18.81 -13.65 C:29 20.11 -11.42 C:37 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 33 2 34 16 -2 35 17 -2 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 33 1 36 30 -2 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', 'C36H58O7', 602.421, 'C', 'tt05_10569_2', 4634, '', '', '1', 47, NULL, NULL),
(18411, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:27])([CH3:26])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:77]6([CH:76](O)[C:73]([CH3:27])([CH3:26])O)[CH2:32][C@@:49]([H])([C@:48]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:37]([CH3:28])([CH3:17])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C:21001 19.01 -7.21 C:3004 7.55 -15.83 C:3301 8.76 -13.72 C:27 25.77 -9.14 C:26 26.99 -7.02 C:28 15.65 -17.23 C:29 14.06 -17.18 C:19 16.18 -12.17 C:30 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C:3002 9.97 -15.83 C:2 13.61 -13.65 C:1 14.88 -12.89 C:16 22.35 -12.17 C:11 17.51 -11.42 C:12 18.81 -10.68 C:15 21.50 -13.32 C:6 17.51 -15.92 C:22 23.32 -9.14 C:18 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:3003 8.76 -15.12 C:3001 11.18 -15.12 C:7 18.81 -15.19 C:24 24.55 -7.02 C:3 13.61 -15.19 C:21 21.12 -8.42 C:25 25.77 -7.72 C:4 14.88 -15.92 C:23 23.32 -7.72 C:20 21.96 -9.58 C:5 16.18 -15.19 C:17 21.50 -10.99 C:9 17.51 -12.89 C:10 16.18 -13.65 C:8 18.81 -13.65 C:13 20.11 -11.42 C:14 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 33 2 34 16 -2 17 35 1 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 33 1 36 30 -1 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C 19.01 -7.21 C 7.55 -15.83 C 8.76 -13.72 C 25.77 -9.14 C 26.99 -7.02 C 15.65 -17.23 C 14.06 -17.18 C 16.18 -12.17 C 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C 9.97 -15.83 C 13.61 -13.65 C 14.88 -12.89 C 22.35 -12.17 C 17.51 -11.42 C 18.81 -10.68 C 21.50 -13.32 C 17.51 -15.92 C 23.32 -9.14 C 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C 8.76 -15.12 C 11.18 -15.12 C 18.81 -15.19 C 24.55 -7.02 C 13.61 -15.19 C 21.12 -8.42 C 25.77 -7.72 C 14.88 -15.92 C 23.32 -7.72 C 21.96 -9.58 C 16.18 -15.19 C 21.50 -10.99 C 17.51 -12.89 C 16.18 -13.65 C 18.81 -13.65 C 20.11 -11.42 C 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 33 2 34 16 -2 17 35 1 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 33 1 36 30 -1 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 16.18 -16.31 H 20.80 -10.29 H 17.51 -13.95 C:56 19.01 -7.21 C:27 7.55 -15.83 C:20 8.76 -13.72 C:27 25.77 -9.14 C:26 26.99 -7.02 C:28 15.65 -17.23 C:17 14.06 -17.18 C:16 16.18 -12.17 C:19 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 26.99 -8.42 C:117 9.97 -15.83 C:24 13.61 -13.65 C:38 14.88 -12.89 C:26 22.35 -12.17 C:16 17.51 -11.42 C:26 18.81 -10.68 C:26 21.50 -13.32 C:24 17.51 -15.92 C:32 23.32 -9.14 C:14 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:156 8.76 -15.12 C:167 11.18 -15.12 C:74 18.81 -15.19 C:76 24.55 -7.02 C:80 13.61 -15.19 C:109 21.12 -8.42 C:73 25.77 -7.72 C:37 14.88 -15.92 C:77 23.32 -7.72 C:49 21.96 -9.58 C:46 16.18 -15.19 C:48 21.50 -10.99 C:44 17.51 -12.89 C:37 16.18 -13.65 C:39 18.81 -13.65 C:29 20.11 -11.42 C:36 20.11 -12.89 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 29 1 7 32 1 8 32 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 33 2 34 16 -2 17 35 1 18 38 1 19 32 2 19 33 1 20 21 1 20 36 1 21 45 1 22 25 1 22 43 1 23 24 1 23 44 1 24 47 1 25 48 1 26 34 1 26 42 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 33 1 36 30 -1 31 37 1 31 40 1 34 46 1 35 38 1 35 40 1 36 39 1 37 41 1 39 42 1 41 43 1 42 45 1 43 47 1 44 45 1 44 46 1 46 48 1 47 48 1', 'C36H58O7', 602.421, 'C', 'tt05_10569_3', 4634, '', '', '1', 47, NULL, NULL),
(18412, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:26])([CH3:27])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)CC(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:77]6([C@H:76](O)[C:73]([CH3:26])([CH3:27])O)[CH2:32][C@@:49]([H])([C@:49]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:78](O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:23])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@H:109](O[CH3:56])O6', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C:21001 19.01 -7.21 C:3301 8.76 -13.72 C:3004 7.55 -15.83 C:26 27.00 -7.02 C:27 25.77 -9.14 C:29 14.06 -17.18 C:28 15.65 -17.23 C:19 16.18 -12.17 C:30 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C:2 13.61 -13.65 C:1 14.88 -12.89 C:16 22.35 -12.17 C:11 17.51 -11.42 C:12 18.81 -10.68 C:15 21.50 -13.32 C:3002 9.97 -15.83 C:6 17.51 -15.92 C:22 23.32 -9.14 C:18 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:3001 11.18 -15.12 C:3003 8.76 -15.12 C:7 18.81 -15.19 C:3 13.61 -15.19 C:24 24.55 -7.02 C:21 21.12 -8.42 C:25 25.77 -7.72 C:4 14.88 -15.92 C:23 23.32 -7.72 C:20 21.96 -9.58 C:17 21.50 -10.99 C:9 17.51 -12.89 C:5 16.18 -15.19 C:10 16.18 -13.65 C:8 18.81 -13.65 C:13 20.11 -11.42 C:14 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 32 2 34 16 -2 36 17 -2 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 32 1 35 30 -2 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C 19.01 -7.21 C 8.76 -13.72 C 7.55 -15.83 C 27.00 -7.02 C 25.77 -9.14 C 14.06 -17.18 C 15.65 -17.23 C 16.18 -12.17 C 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C 13.61 -13.65 C 14.88 -12.89 C 22.35 -12.17 C 17.51 -11.42 C 18.81 -10.68 C 21.50 -13.32 C 9.97 -15.83 C 17.51 -15.92 C 23.32 -9.14 C 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C 11.18 -15.12 C 8.76 -15.12 C 18.81 -15.19 C 13.61 -15.19 C 24.55 -7.02 C 21.12 -8.42 C 25.77 -7.72 C 14.88 -15.92 C 23.32 -7.72 C 21.96 -9.58 C 21.50 -10.99 C 17.51 -12.89 C 16.18 -15.19 C 16.18 -13.65 C 18.81 -13.65 C 20.11 -11.42 C 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 32 2 34 16 -2 36 17 -2 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 32 1 35 30 -2 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C:56 19.01 -7.21 C:23 8.76 -13.72 C:23 7.55 -15.83 C:26 27.00 -7.02 C:27 25.77 -9.14 C:22 14.06 -17.18 C:28 15.65 -17.23 C:16 16.18 -12.17 C:20 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C:23 13.61 -13.65 C:34 14.88 -12.89 C:26 22.35 -12.17 C:16 17.51 -11.42 C:26 18.81 -10.68 C:26 21.50 -13.32 C:44 9.97 -15.83 C:24 17.51 -15.92 C:32 23.32 -9.14 C:14 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:173 11.18 -15.12 C:26 8.76 -15.12 C:74 18.81 -15.19 C:78 13.61 -15.19 C:76 24.55 -7.02 C:109 21.12 -8.42 C:73 25.77 -7.72 C:36 14.88 -15.92 C:77 23.32 -7.72 C:49 21.96 -9.58 C:49 21.50 -10.99 C:44 17.51 -12.89 C:41 16.18 -15.19 C:37 16.18 -13.65 C:39 18.81 -13.65 C:29 20.11 -11.42 C:36 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 32 2 34 16 -2 36 17 -2 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -2 30 32 1 35 30 -2 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', 'C36H60O7', 604.421, 'C', 'tt05_10569_4', 4634, '', '', '1', 47, NULL, NULL),
(18413, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:27])([CH3:26])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)CC(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:79]6([C@H:77](O)[C:73]([CH3:26])([CH3:26])O)[CH2:31][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:78](O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:23])[C@:36]([CH3:28])([CH3:22])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:105](O[CH3:55])O6', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C:21001 19.01 -7.21 C:3004 7.55 -15.83 C:3301 8.76 -13.72 C:27 25.77 -9.14 C:26 27.00 -7.02 C:28 15.65 -17.23 C:29 14.06 -17.18 C:19 16.18 -12.17 C:30 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C:2 13.61 -13.65 C:1 14.88 -12.89 C:16 22.35 -12.17 C:11 17.51 -11.42 C:12 18.81 -10.68 C:15 21.50 -13.32 C:3002 9.97 -15.83 C:6 17.51 -15.92 C:22 23.32 -9.14 C:18 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:3001 11.18 -15.12 C:3003 8.76 -15.12 C:7 18.81 -15.19 C:3 13.61 -15.19 C:24 24.55 -7.02 C:21 21.12 -8.42 C:25 25.77 -7.72 C:4 14.88 -15.92 C:23 23.32 -7.72 C:20 21.96 -9.58 C:17 21.50 -10.99 C:9 17.51 -12.89 C:5 16.18 -15.19 C:10 16.18 -13.65 C:8 18.81 -13.65 C:13 20.11 -11.42 C:14 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 32 2 34 16 -2 36 17 -2 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 32 1 35 30 -2 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C 19.01 -7.21 C 7.55 -15.83 C 8.76 -13.72 C 25.77 -9.14 C 27.00 -7.02 C 15.65 -17.23 C 14.06 -17.18 C 16.18 -12.17 C 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C 13.61 -13.65 C 14.88 -12.89 C 22.35 -12.17 C 17.51 -11.42 C 18.81 -10.68 C 21.50 -13.32 C 9.97 -15.83 C 17.51 -15.92 C 23.32 -9.14 C 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C 11.18 -15.12 C 8.76 -15.12 C 18.81 -15.19 C 13.61 -15.19 C 24.55 -7.02 C 21.12 -8.42 C 25.77 -7.72 C 14.88 -15.92 C 23.32 -7.72 C 21.96 -9.58 C 21.50 -10.99 C 17.51 -12.89 C 16.18 -15.19 C 16.18 -13.65 C 18.81 -13.65 C 20.11 -11.42 C 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 32 2 34 16 -2 36 17 -2 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 32 1 35 30 -2 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C:55 19.01 -7.21 C:23 7.55 -15.83 C:23 8.76 -13.72 C:26 25.77 -9.14 C:26 27.00 -7.02 C:28 15.65 -17.23 C:22 14.06 -17.18 C:16 16.18 -12.17 C:20 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C:23 13.61 -13.65 C:34 14.88 -12.89 C:28 22.35 -12.17 C:16 17.51 -11.42 C:25 18.81 -10.68 C:26 21.50 -13.32 C:44 9.97 -15.83 C:24 17.51 -15.92 C:31 23.32 -9.14 C:14 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:173 11.18 -15.12 C:26 8.76 -15.12 C:74 18.81 -15.19 C:78 13.61 -15.19 C:77 24.55 -7.02 C:105 21.12 -8.42 C:73 25.77 -7.72 C:36 14.88 -15.92 C:79 23.32 -7.72 C:49 21.96 -9.58 C:45 21.50 -10.99 C:44 17.51 -12.89 C:41 16.18 -15.19 C:37 16.18 -13.65 C:39 18.81 -13.65 C:29 20.11 -11.42 C:37 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -2 39 12 -1 45 13 -1 46 14 -1 15 32 2 34 16 -2 36 17 -2 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 32 1 35 30 -2 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', 'C36H60O7', 604.421, 'C', 'tt05_10569_5', 4634, '', '', '1', 47, NULL, NULL),
(18414, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:26])([CH3:27])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)CC(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:79]6([CH:77](O)[C:73]([CH3:26])([CH3:26])O)[CH2:31][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:17][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:22])[C@@:37]([CH3:17])([CH3:28])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:105](O[CH3:55])O6', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C:21001 19.01 -7.21 C:3301 8.76 -13.72 C:3004 7.55 -15.83 C:26 27.00 -7.02 C:27 25.77 -9.14 C:29 14.06 -17.18 C:28 15.65 -17.23 C:19 16.18 -12.17 C:30 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C:2 13.61 -13.65 C:1 14.88 -12.89 C:16 22.35 -12.17 C:11 17.51 -11.42 C:12 18.81 -10.68 C:15 21.50 -13.32 C:3002 9.97 -15.83 C:6 17.51 -15.92 C:22 23.32 -9.14 C:18 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:3001 11.18 -15.12 C:3003 8.76 -15.12 C:7 18.81 -15.19 C:3 13.61 -15.19 C:24 24.55 -7.02 C:21 21.12 -8.42 C:25 25.77 -7.72 C:4 14.88 -15.92 C:23 23.32 -7.72 C:20 21.96 -9.58 C:17 21.50 -10.99 C:9 17.51 -12.89 C:5 16.18 -15.19 C:10 16.18 -13.65 C:8 18.81 -13.65 C:13 20.11 -11.42 C:14 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 32 2 34 16 -2 17 36 1 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 32 1 35 30 -1 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C 19.01 -7.21 C 8.76 -13.72 C 7.55 -15.83 C 27.00 -7.02 C 25.77 -9.14 C 14.06 -17.18 C 15.65 -17.23 C 16.18 -12.17 C 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C 13.61 -13.65 C 14.88 -12.89 C 22.35 -12.17 C 17.51 -11.42 C 18.81 -10.68 C 21.50 -13.32 C 9.97 -15.83 C 17.51 -15.92 C 23.32 -9.14 C 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C 11.18 -15.12 C 8.76 -15.12 C 18.81 -15.19 C 13.61 -15.19 C 24.55 -7.02 C 21.12 -8.42 C 25.77 -7.72 C 14.88 -15.92 C 23.32 -7.72 C 21.96 -9.58 C 21.50 -10.99 C 17.51 -12.89 C 16.18 -15.19 C 16.18 -13.65 C 18.81 -13.65 C 20.11 -11.42 C 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 32 2 34 16 -2 17 36 1 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 32 1 35 30 -1 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', '48 53 H 23.32 -6.70 H 22.48 -10.32 H 20.80 -10.29 H 17.51 -13.95 H 16.18 -16.31 C:55 19.01 -7.21 C:23 8.76 -13.72 C:22 7.55 -15.83 C:26 27.00 -7.02 C:26 25.77 -9.14 C:17 14.06 -17.18 C:28 15.65 -17.23 C:16 16.18 -12.17 C:20 18.81 -12.23 O 11.18 -13.72 O 20.00 -15.92 O 24.55 -5.59 O 27.00 -8.42 C:24 13.61 -13.65 C:38 14.88 -12.89 C:28 22.35 -12.17 C:17 17.51 -11.42 C:25 18.81 -10.68 C:26 21.50 -13.32 C:44 9.97 -15.83 C:24 17.51 -15.92 C:31 23.32 -9.14 C:14 20.95 -12.17 O 19.71 -8.42 O 12.40 -15.83 O 21.96 -7.27 C:173 11.18 -15.12 C:26 8.76 -15.12 C:74 18.81 -15.19 C:81 13.61 -15.19 C:77 24.55 -7.02 C:105 21.12 -8.42 C:73 25.77 -7.72 C:37 14.88 -15.92 C:79 23.32 -7.72 C:49 21.96 -9.58 C:45 21.50 -10.99 C:44 17.51 -12.89 C:46 16.18 -15.19 C:37 16.18 -13.65 C:39 18.81 -13.65 C:29 20.11 -11.42 C:37 20.11 -12.89 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 29 1 7 33 1 8 33 1 9 38 1 10 38 1 39 11 -1 39 12 -2 45 13 -1 46 14 -1 15 32 2 34 16 -2 17 36 1 18 38 1 19 20 1 19 35 1 20 45 1 21 24 1 21 42 1 22 23 1 22 43 1 23 47 1 24 48 1 25 32 1 25 33 1 26 34 1 26 44 1 27 40 1 27 41 1 47 28 -2 48 28 -2 37 29 -1 30 32 1 35 30 -1 31 37 1 31 40 1 34 46 1 35 39 1 36 38 1 36 40 1 37 41 1 39 44 1 41 42 1 42 47 1 43 45 1 43 46 1 44 45 1 46 48 1 47 48 1', 'C36H60O7', 604.421, 'C', 'tt05_10569_6', 4634, '', '', '1', 47, NULL, NULL),
(18415, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:27])([CH3:26])O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(C)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:75]6([C@H:76](O)[C:77]([CH3:22])([CH3:20])O[CH3:49])[CH2:34][C@@:49]([H])([C@:49]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:36]([CH3:28])([CH3:22])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C:21001 18.96 -7.21 C:25001 26.95 -9.82 C:3004 7.50 -15.83 C:3301 8.71 -13.72 C:27 25.72 -9.14 C:26 26.95 -7.02 C:28 15.60 -17.23 C:29 14.01 -17.18 C:19 16.13 -12.17 C:30 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:3002 9.92 -15.83 C:2 13.56 -13.65 C:1 14.83 -12.89 C:16 22.30 -12.17 C:11 17.46 -11.42 C:12 18.76 -10.68 C:15 21.45 -13.32 C:6 17.46 -15.92 C:22 23.27 -9.14 C:18 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:3003 8.71 -15.12 C:3001 11.13 -15.12 C:7 18.76 -15.19 C:24 24.50 -7.02 C:3 13.56 -15.19 C:21 21.07 -8.42 C:25 25.72 -7.72 C:4 14.83 -15.92 C:23 23.27 -7.72 C:20 21.91 -9.58 C:17 21.45 -10.99 C:5 16.13 -15.19 C:9 17.46 -12.89 C:10 16.13 -13.65 C:8 18.76 -13.65 C:13 20.06 -11.42 C:14 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -2 40 13 -1 46 14 -1 47 15 -1 16 34 2 35 17 -2 36 18 -2 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -2 30 39 1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C 18.96 -7.21 C 26.95 -9.82 C 7.50 -15.83 C 8.71 -13.72 C 25.72 -9.14 C 26.95 -7.02 C 15.60 -17.23 C 14.01 -17.18 C 16.13 -12.17 C 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C 9.92 -15.83 C 13.56 -13.65 C 14.83 -12.89 C 22.30 -12.17 C 17.46 -11.42 C 18.76 -10.68 C 21.45 -13.32 C 17.46 -15.92 C 23.27 -9.14 C 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C 8.71 -15.12 C 11.13 -15.12 C 18.76 -15.19 C 24.50 -7.02 C 13.56 -15.19 C 21.07 -8.42 C 25.72 -7.72 C 14.83 -15.92 C 23.27 -7.72 C 21.91 -9.58 C 21.45 -10.99 C 16.13 -15.19 C 17.46 -12.89 C 16.13 -13.65 C 18.76 -13.65 C 20.06 -11.42 C 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -2 40 13 -1 46 14 -1 47 15 -1 16 34 2 35 17 -2 36 18 -2 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -2 30 39 1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C:56 18.96 -7.21 C:49 26.95 -9.82 C:27 7.50 -15.83 C:20 8.71 -13.72 C:22 25.72 -9.14 C:20 26.95 -7.02 C:28 15.60 -17.23 C:22 14.01 -17.18 C:16 16.13 -12.17 C:19 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:117 9.92 -15.83 C:23 13.56 -13.65 C:34 14.83 -12.89 C:26 22.30 -12.17 C:16 17.46 -11.42 C:26 18.76 -10.68 C:26 21.45 -13.32 C:24 17.46 -15.92 C:34 23.27 -9.14 C:14 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:156 8.71 -15.12 C:167 11.13 -15.12 C:74 18.76 -15.19 C:76 24.50 -7.02 C:77 13.56 -15.19 C:109 21.07 -8.42 C:77 25.72 -7.72 C:36 14.83 -15.92 C:75 23.27 -7.72 C:49 21.91 -9.58 C:49 21.45 -10.99 C:41 16.13 -15.19 C:44 17.46 -12.89 C:37 16.13 -13.65 C:39 18.76 -13.65 C:29 20.06 -11.42 C:36 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -2 40 13 -1 46 14 -1 47 15 -1 16 34 2 35 17 -2 36 18 -2 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -2 30 39 1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', 'C37H60O7', 616.431, 'C', 'tt05_10569_7', 4634, '', '', '1', 47, NULL, NULL),
(18416, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:26])([CH3:27])O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(C)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:78]6([CH:77](O)[C:77]([CH3:20])([CH3:22])O[CH3:49])[CH2:32][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:105](O[CH3:55])O6', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C:21001 18.96 -7.21 C:25001 26.95 -9.82 C:3301 8.71 -13.72 C:3004 7.50 -15.83 C:26 26.95 -7.02 C:27 25.72 -9.14 C:29 14.01 -17.18 C:28 15.60 -17.23 C:19 16.13 -12.17 C:30 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:3002 9.92 -15.83 C:2 13.56 -13.65 C:1 14.83 -12.89 C:16 22.30 -12.17 C:11 17.46 -11.42 C:12 18.76 -10.68 C:15 21.45 -13.32 C:6 17.46 -15.92 C:22 23.27 -9.14 C:18 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:3003 8.71 -15.12 C:3001 11.13 -15.12 C:7 18.76 -15.19 C:24 24.50 -7.02 C:3 13.56 -15.19 C:21 21.07 -8.42 C:25 25.72 -7.72 C:4 14.83 -15.92 C:23 23.27 -7.72 C:20 21.91 -9.58 C:17 21.45 -10.99 C:5 16.13 -15.19 C:9 17.46 -12.89 C:10 16.13 -13.65 C:8 18.76 -13.65 C:13 20.06 -11.42 C:14 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -1 40 13 -2 46 14 -1 47 15 -1 16 34 2 35 17 -2 18 36 1 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -1 30 39 1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C 18.96 -7.21 C 26.95 -9.82 C 8.71 -13.72 C 7.50 -15.83 C 26.95 -7.02 C 25.72 -9.14 C 14.01 -17.18 C 15.60 -17.23 C 16.13 -12.17 C 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C 9.92 -15.83 C 13.56 -13.65 C 14.83 -12.89 C 22.30 -12.17 C 17.46 -11.42 C 18.76 -10.68 C 21.45 -13.32 C 17.46 -15.92 C 23.27 -9.14 C 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C 8.71 -15.12 C 11.13 -15.12 C 18.76 -15.19 C 24.50 -7.02 C 13.56 -15.19 C 21.07 -8.42 C 25.72 -7.72 C 14.83 -15.92 C 23.27 -7.72 C 21.91 -9.58 C 21.45 -10.99 C 16.13 -15.19 C 17.46 -12.89 C 16.13 -13.65 C 18.76 -13.65 C 20.06 -11.42 C 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -1 40 13 -2 46 14 -1 47 15 -1 16 34 2 35 17 -2 18 36 1 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -1 30 39 1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C:55 18.96 -7.21 C:49 26.95 -9.82 C:20 8.71 -13.72 C:27 7.50 -15.83 C:20 26.95 -7.02 C:22 25.72 -9.14 C:22 14.01 -17.18 C:28 15.60 -17.23 C:16 16.13 -12.17 C:20 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:117 9.92 -15.83 C:23 13.56 -13.65 C:34 14.83 -12.89 C:28 22.30 -12.17 C:16 17.46 -11.42 C:25 18.76 -10.68 C:26 21.45 -13.32 C:24 17.46 -15.92 C:32 23.27 -9.14 C:14 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:156 8.71 -15.12 C:167 11.13 -15.12 C:74 18.76 -15.19 C:77 24.50 -7.02 C:77 13.56 -15.19 C:105 21.07 -8.42 C:77 25.72 -7.72 C:36 14.83 -15.92 C:78 23.27 -7.72 C:49 21.91 -9.58 C:45 21.45 -10.99 C:41 16.13 -15.19 C:44 17.46 -12.89 C:37 16.13 -13.65 C:39 18.76 -13.65 C:29 20.06 -11.42 C:37 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -1 40 13 -2 46 14 -1 47 15 -1 16 34 2 35 17 -2 18 36 1 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -1 30 39 1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', 'C37H60O7', 616.431, 'C', 'tt05_10569_8', 4634, '', '', '1', 47, NULL, NULL),
(18417, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:26])([CH3:27])O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(C)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:75]6([CH:77](O)[C:77]([CH3:20])([CH3:22])O[CH3:49])[CH2:34][C@@:49]([H])([C@:49]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:37]([CH3:17])([CH3:28])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C:21001 18.96 -7.21 C:25001 26.95 -9.82 C:3301 8.71 -13.72 C:3004 7.50 -15.83 C:26 26.95 -7.02 C:27 25.72 -9.14 C:29 14.01 -17.18 C:28 15.60 -17.23 C:19 16.13 -12.17 C:30 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:3002 9.92 -15.83 C:2 13.56 -13.65 C:1 14.83 -12.89 C:16 22.30 -12.17 C:11 17.46 -11.42 C:12 18.76 -10.68 C:15 21.45 -13.32 C:6 17.46 -15.92 C:22 23.27 -9.14 C:18 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:3003 8.71 -15.12 C:3001 11.13 -15.12 C:7 18.76 -15.19 C:24 24.50 -7.02 C:3 13.56 -15.19 C:21 21.07 -8.42 C:25 25.72 -7.72 C:4 14.83 -15.92 C:23 23.27 -7.72 C:20 21.91 -9.58 C:17 21.45 -10.99 C:5 16.13 -15.19 C:9 17.46 -12.89 C:10 16.13 -13.65 C:8 18.76 -13.65 C:13 20.06 -11.42 C:14 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -1 40 13 -2 46 14 -1 47 15 -1 16 34 2 35 17 -2 18 36 1 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -2 30 39 1 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C 18.96 -7.21 C 26.95 -9.82 C 8.71 -13.72 C 7.50 -15.83 C 26.95 -7.02 C 25.72 -9.14 C 14.01 -17.18 C 15.60 -17.23 C 16.13 -12.17 C 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C 9.92 -15.83 C 13.56 -13.65 C 14.83 -12.89 C 22.30 -12.17 C 17.46 -11.42 C 18.76 -10.68 C 21.45 -13.32 C 17.46 -15.92 C 23.27 -9.14 C 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C 8.71 -15.12 C 11.13 -15.12 C 18.76 -15.19 C 24.50 -7.02 C 13.56 -15.19 C 21.07 -8.42 C 25.72 -7.72 C 14.83 -15.92 C 23.27 -7.72 C 21.91 -9.58 C 21.45 -10.99 C 16.13 -15.19 C 17.46 -12.89 C 16.13 -13.65 C 18.76 -13.65 C 20.06 -11.42 C 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -1 40 13 -2 46 14 -1 47 15 -1 16 34 2 35 17 -2 18 36 1 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -2 30 39 1 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 54 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 16.13 -16.31 H 17.46 -13.95 C:56 18.96 -7.21 C:49 26.95 -9.82 C:20 8.71 -13.72 C:27 7.50 -15.83 C:20 26.95 -7.02 C:22 25.72 -9.14 C:17 14.01 -17.18 C:28 15.60 -17.23 C:16 16.13 -12.17 C:19 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:117 9.92 -15.83 C:24 13.56 -13.65 C:38 14.83 -12.89 C:26 22.30 -12.17 C:16 17.46 -11.42 C:26 18.76 -10.68 C:26 21.45 -13.32 C:24 17.46 -15.92 C:34 23.27 -9.14 C:14 20.90 -12.17 O 19.66 -8.42 O 26.95 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:156 8.71 -15.12 C:167 11.13 -15.12 C:74 18.76 -15.19 C:77 24.50 -7.02 C:80 13.56 -15.19 C:109 21.07 -8.42 C:77 25.72 -7.72 C:37 14.83 -15.92 C:75 23.27 -7.72 C:49 21.91 -9.58 C:49 21.45 -10.99 C:46 16.13 -15.19 C:44 17.46 -12.89 C:37 16.13 -13.65 C:39 18.76 -13.65 C:29 20.06 -11.42 C:36 20.06 -12.89 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 29 1 7 30 1 8 33 1 9 33 1 10 39 1 11 39 1 40 12 -1 40 13 -2 46 14 -1 47 15 -1 16 34 2 35 17 -2 18 36 1 19 33 2 19 34 1 20 21 1 20 37 1 21 46 1 22 25 1 22 43 1 23 24 1 23 45 1 24 48 1 25 49 1 26 35 1 26 44 1 27 41 1 27 42 1 48 28 -2 49 28 -2 38 29 -2 30 39 1 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 39 1 36 41 1 37 40 1 38 42 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', 'C37H60O7', 616.431, 'C', 'tt05_10569_9', 4634, '', '', '1', 47, NULL, NULL),
(18418, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:27])(O)[CH2:26]O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(O)CO)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:78]6([C@H:76](O)[C:75]([CH3:21])(O)[CH2:67]O)[CH2:31][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:106](O[CH3:55])O6', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:21001 18.40 -7.21 C:3301 8.15 -13.72 C:3004 6.94 -15.83 C:29 13.45 -17.18 C:28 15.04 -17.23 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C:3002 9.36 -15.83 C:26 26.39 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3003 8.15 -15.12 C:3001 10.57 -15.12 C:7 18.20 -15.19 C:24 23.94 -7.02 C:3 13.00 -15.19 C:21 20.51 -8.42 C:4 14.27 -15.92 C:25 25.16 -7.72 C:23 22.71 -7.72 C:20 21.35 -9.58 C:5 15.57 -15.19 C:9 16.90 -12.89 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 36 17 -2 18 40 1 19 33 2 19 34 1 20 40 1 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C 18.40 -7.21 C 8.15 -13.72 C 6.94 -15.83 C 13.45 -17.18 C 15.04 -17.23 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C 9.36 -15.83 C 26.39 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 8.15 -15.12 C 10.57 -15.12 C 18.20 -15.19 C 23.94 -7.02 C 13.00 -15.19 C 20.51 -8.42 C 14.27 -15.92 C 25.16 -7.72 C 22.71 -7.72 C 21.35 -9.58 C 15.57 -15.19 C 16.90 -12.89 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 36 17 -2 18 40 1 19 33 2 19 34 1 20 40 1 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:55 18.40 -7.21 C:20 8.15 -13.72 C:27 6.94 -15.83 C:22 13.45 -17.18 C:28 15.04 -17.23 C:21 25.16 -9.14 C:16 15.57 -12.17 C:20 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C:117 9.36 -15.83 C:67 26.39 -7.02 C:23 13.00 -13.65 C:34 14.27 -12.89 C:16 16.90 -11.42 C:28 21.74 -12.17 C:25 18.20 -10.68 C:26 20.89 -13.32 C:24 16.90 -15.92 C:31 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:156 8.15 -15.12 C:167 10.57 -15.12 C:74 18.20 -15.19 C:76 23.94 -7.02 C:77 13.00 -15.19 C:106 20.51 -8.42 C:36 14.27 -15.92 C:75 25.16 -7.72 C:78 22.71 -7.72 C:49 21.35 -9.58 C:41 15.57 -15.19 C:44 16.90 -12.89 C:45 20.89 -10.99 C:37 15.57 -13.65 C:39 18.20 -13.65 C:29 19.50 -11.42 C:37 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 36 17 -2 18 40 1 19 33 2 19 34 1 20 40 1 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 34 1 37 31 -2 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', 'C36H58O8', 618.42, 'C', 'tt05_10569_10', 4634, '', '', '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
(18419, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:27])(O)[CH2:26]O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(O)CO)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:76]6([CH:75](O)[C:74]([CH3:21])(O)[CH2:68]O)[CH2:33][C@@:49]([H])([C@:48]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:28]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:37]([CH3:28])([CH3:17])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:21001 18.40 -7.21 C:3004 6.94 -15.83 C:3301 8.15 -13.72 C:28 15.04 -17.23 C:29 13.45 -17.18 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C:3002 9.36 -15.83 C:26 26.39 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3003 8.15 -15.12 C:3001 10.57 -15.12 C:7 18.20 -15.19 C:24 23.94 -7.02 C:3 13.00 -15.19 C:21 20.51 -8.42 C:4 14.27 -15.92 C:25 25.16 -7.72 C:23 22.71 -7.72 C:20 21.35 -9.58 C:5 15.57 -15.19 C:9 16.90 -12.89 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -2 39 10 -1 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 17 36 1 18 40 1 19 33 2 19 34 1 20 40 1 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -2 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C 18.40 -7.21 C 6.94 -15.83 C 8.15 -13.72 C 15.04 -17.23 C 13.45 -17.18 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C 9.36 -15.83 C 26.39 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 8.15 -15.12 C 10.57 -15.12 C 18.20 -15.19 C 23.94 -7.02 C 13.00 -15.19 C 20.51 -8.42 C 14.27 -15.92 C 25.16 -7.72 C 22.71 -7.72 C 21.35 -9.58 C 15.57 -15.19 C 16.90 -12.89 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -2 39 10 -1 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 17 36 1 18 40 1 19 33 2 19 34 1 20 40 1 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -2 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:56 18.40 -7.21 C:27 6.94 -15.83 C:20 8.15 -13.72 C:28 15.04 -17.23 C:17 13.45 -17.18 C:21 25.16 -9.14 C:16 15.57 -12.17 C:19 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C:117 9.36 -15.83 C:68 26.39 -7.02 C:24 13.00 -13.65 C:38 14.27 -12.89 C:16 16.90 -11.42 C:26 21.74 -12.17 C:26 18.20 -10.68 C:26 20.89 -13.32 C:24 16.90 -15.92 C:33 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:156 8.15 -15.12 C:167 10.57 -15.12 C:74 18.20 -15.19 C:75 23.94 -7.02 C:80 13.00 -15.19 C:109 20.51 -8.42 C:37 14.27 -15.92 C:74 25.16 -7.72 C:76 22.71 -7.72 C:49 21.35 -9.58 C:46 15.57 -15.19 C:44 16.90 -12.89 C:48 20.89 -10.99 C:37 15.57 -13.65 C:39 18.20 -13.65 C:28 19.50 -11.42 C:36 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -2 39 10 -1 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 17 36 1 18 40 1 19 33 2 19 34 1 20 40 1 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -2 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', 'C36H58O8', 618.42, 'C', 'tt05_10569_11', 4634, '', '', '1', 47, NULL, NULL),
(18420, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C@:25]([CH3:27])(O)[CH2:26]O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)[C@](C)(O)CO)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:78]6([C@H:76](O)[C@:75]([CH3:20])(O)[CH2:67]O)[CH2:31][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:37]([CH3:17])([CH3:28])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:38]45[CH3:20])[C@@H:106](O[CH3:55])O6', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:21001 18.40 -7.21 C:3301 8.15 -13.72 C:3004 6.94 -15.83 C:29 13.45 -17.18 C:28 15.04 -17.23 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C:3002 9.36 -15.83 C:26 26.39 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3003 8.15 -15.12 C:3001 10.57 -15.12 C:7 18.20 -15.19 C:24 23.94 -7.02 C:3 13.00 -15.19 C:21 20.51 -8.42 C:4 14.27 -15.92 C:25 25.16 -7.72 C:23 22.71 -7.72 C:20 21.35 -9.58 C:5 15.57 -15.19 C:9 16.90 -12.89 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 36 17 -2 18 40 1 19 33 2 19 34 1 40 20 -2 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C 18.40 -7.21 C 8.15 -13.72 C 6.94 -15.83 C 13.45 -17.18 C 15.04 -17.23 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C 9.36 -15.83 C 26.39 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 8.15 -15.12 C 10.57 -15.12 C 18.20 -15.19 C 23.94 -7.02 C 13.00 -15.19 C 20.51 -8.42 C 14.27 -15.92 C 25.16 -7.72 C 22.71 -7.72 C 21.35 -9.58 C 15.57 -15.19 C 16.90 -12.89 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 36 17 -2 18 40 1 19 33 2 19 34 1 40 20 -2 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:55 18.40 -7.21 C:20 8.15 -13.72 C:27 6.94 -15.83 C:17 13.45 -17.18 C:28 15.04 -17.23 C:20 25.16 -9.14 C:16 15.57 -12.17 C:20 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.39 -8.42 C:117 9.36 -15.83 C:67 26.39 -7.02 C:24 13.00 -13.65 C:39 14.27 -12.89 C:16 16.90 -11.42 C:28 21.74 -12.17 C:25 18.20 -10.68 C:26 20.89 -13.32 C:24 16.90 -15.92 C:31 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:156 8.15 -15.12 C:167 10.57 -15.12 C:74 18.20 -15.19 C:76 23.94 -7.02 C:80 13.00 -15.19 C:106 20.51 -8.42 C:37 14.27 -15.92 C:75 25.16 -7.72 C:78 22.71 -7.72 C:49 21.35 -9.58 C:46 15.57 -15.19 C:44 16.90 -12.89 C:45 20.89 -10.99 C:37 15.57 -13.65 C:38 18.20 -13.65 C:29 19.50 -11.42 C:37 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 33 1 8 33 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 34 2 15 20 1 35 16 -2 36 17 -2 18 40 1 19 33 2 19 34 1 40 20 -2 21 22 1 21 37 1 22 46 1 23 25 1 23 44 1 24 26 1 24 45 1 25 48 1 26 49 1 27 35 1 27 43 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 34 1 37 31 -1 32 38 1 32 41 1 35 47 1 36 40 1 36 41 1 37 39 1 38 42 1 39 43 1 42 45 1 43 46 1 44 46 1 44 47 1 45 48 1 47 49 1 48 49 1', 'C36H58O8', 618.42, 'C', 'tt05_10569_12', 4634, '', '', '1', 47, NULL, NULL),
(18421, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@H:24](O)[C:25]([CH3:27])(O)[CH2:26]O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6([C@H](O)C(C)(O)CO)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)CC(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:78]6([C@H:76](O)[C:75]([CH3:21])(O)[CH2:67]O)[CH2:31][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:78](O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:23])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:106](O[CH3:55])O6', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 16.90 -13.95 H 15.57 -16.31 H 20.19 -10.29 C:21001 18.40 -7.21 C:3301 8.15 -13.72 C:3004 6.94 -15.83 C:29 13.45 -17.18 C:28 15.04 -17.23 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.40 -8.42 C:26 26.40 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:3002 9.36 -15.83 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3001 10.57 -15.12 C:3003 8.15 -15.12 C:7 18.20 -15.19 C:3 13.00 -15.19 C:24 23.94 -7.02 C:21 20.51 -8.42 C:4 14.27 -15.92 C:25 25.16 -7.72 C:23 22.71 -7.72 C:20 21.35 -9.58 C:9 16.90 -12.89 C:5 15.57 -15.19 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 34 1 8 34 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 33 2 15 19 1 35 16 -2 37 17 -2 18 40 1 19 40 1 20 21 1 20 36 1 21 46 1 22 24 1 22 43 1 23 25 1 23 45 1 24 48 1 25 49 1 26 33 1 26 34 1 27 35 1 27 44 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 33 1 36 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 37 40 1 37 41 1 38 42 1 39 44 1 42 45 1 43 46 1 43 47 1 44 46 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 16.90 -13.95 H 15.57 -16.31 H 20.19 -10.29 C 18.40 -7.21 C 8.15 -13.72 C 6.94 -15.83 C 13.45 -17.18 C 15.04 -17.23 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.40 -8.42 C 26.40 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 9.36 -15.83 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 10.57 -15.12 C 8.15 -15.12 C 18.20 -15.19 C 13.00 -15.19 C 23.94 -7.02 C 20.51 -8.42 C 14.27 -15.92 C 25.16 -7.72 C 22.71 -7.72 C 21.35 -9.58 C 16.90 -12.89 C 15.57 -15.19 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 34 1 8 34 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 33 2 15 19 1 35 16 -2 37 17 -2 18 40 1 19 40 1 20 21 1 20 36 1 21 46 1 22 24 1 22 43 1 23 25 1 23 45 1 24 48 1 25 49 1 26 33 1 26 34 1 27 35 1 27 44 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 33 1 36 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 37 40 1 37 41 1 38 42 1 39 44 1 42 45 1 43 46 1 43 47 1 44 46 1 45 48 1 47 49 1 48 49 1', '49 54 H 22.71 -6.70 H 21.87 -10.32 H 16.90 -13.95 H 15.57 -16.31 H 20.19 -10.29 C:55 18.40 -7.21 C:23 8.15 -13.72 C:23 6.94 -15.83 C:22 13.45 -17.18 C:28 15.04 -17.23 C:21 25.16 -9.14 C:16 15.57 -12.17 C:20 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 O 26.40 -8.42 C:67 26.40 -7.02 C:23 13.00 -13.65 C:34 14.27 -12.89 C:16 16.90 -11.42 C:28 21.74 -12.17 C:25 18.20 -10.68 C:26 20.89 -13.32 C:44 9.36 -15.83 C:24 16.90 -15.92 C:31 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:173 10.57 -15.12 C:26 8.15 -15.12 C:74 18.20 -15.19 C:78 13.00 -15.19 C:76 23.94 -7.02 C:106 20.51 -8.42 C:36 14.27 -15.92 C:75 25.16 -7.72 C:78 22.71 -7.72 C:49 21.35 -9.58 C:44 16.90 -12.89 C:41 15.57 -15.19 C:45 20.89 -10.99 C:37 15.57 -13.65 C:39 18.20 -13.65 C:29 19.50 -11.42 C:37 19.50 -12.89 41 1 -2 42 2 -2 43 3 -2 44 4 -2 45 5 -1 6 30 1 7 34 1 8 34 1 39 9 -1 39 10 -2 11 40 1 46 12 -1 47 13 -1 14 33 2 15 19 1 35 16 -2 37 17 -2 18 40 1 19 40 1 20 21 1 20 36 1 21 46 1 22 24 1 22 43 1 23 25 1 23 45 1 24 48 1 25 49 1 26 33 1 26 34 1 27 35 1 27 44 1 28 41 1 28 42 1 48 29 -2 49 29 -2 38 30 -1 31 33 1 36 31 -2 32 38 1 32 41 1 35 47 1 36 39 1 37 40 1 37 41 1 38 42 1 39 44 1 42 45 1 43 46 1 43 47 1 44 46 1 45 48 1 47 49 1 48 49 1', 'C36H60O8', 620.42, 'C', 'tt05_10569_13', 4634, '', '', '1', 47, NULL, NULL),
(18422, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:27])([CH2:26]O)O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(CO)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:75]6([CH:74](O)[C:79]([CH3:16])([CH2:64]O)O[CH3:49])[CH2:34][C@@:49]([H])([C@:48]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:36]([CH3:28])([CH3:22])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@H:109](O[CH3:56])O6', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:21001 18.40 -7.21 C:25001 26.40 -9.82 C:3004 6.94 -15.83 C:3301 8.15 -13.72 C:28 15.04 -17.23 C:29 13.45 -17.18 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:3002 9.36 -15.83 C:26 26.40 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3003 8.15 -15.12 C:3001 10.57 -15.12 C:7 18.20 -15.19 C:24 23.94 -7.02 C:3 13.00 -15.19 C:21 20.51 -8.42 C:4 14.27 -15.92 C:23 22.71 -7.72 C:25 25.16 -7.72 C:20 21.35 -9.58 C:5 15.57 -15.19 C:9 16.90 -12.89 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -2 40 11 -1 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 35 1 38 32 -2 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C 18.40 -7.21 C 26.40 -9.82 C 6.94 -15.83 C 8.15 -13.72 C 15.04 -17.23 C 13.45 -17.18 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C 9.36 -15.83 C 26.40 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 8.15 -15.12 C 10.57 -15.12 C 18.20 -15.19 C 23.94 -7.02 C 13.00 -15.19 C 20.51 -8.42 C 14.27 -15.92 C 22.71 -7.72 C 25.16 -7.72 C 21.35 -9.58 C 15.57 -15.19 C 16.90 -12.89 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -2 40 11 -1 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 35 1 38 32 -2 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:56 18.40 -7.21 C:49 26.40 -9.82 C:27 6.94 -15.83 C:20 8.15 -13.72 C:28 15.04 -17.23 C:22 13.45 -17.18 C:16 25.16 -9.14 C:16 15.57 -12.17 C:20 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:117 9.36 -15.83 C:64 26.40 -7.02 C:23 13.00 -13.65 C:34 14.27 -12.89 C:16 16.90 -11.42 C:26 21.74 -12.17 C:26 18.20 -10.68 C:26 20.89 -13.32 C:24 16.90 -15.92 C:34 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:156 8.15 -15.12 C:167 10.57 -15.12 C:74 18.20 -15.19 C:74 23.94 -7.02 C:77 13.00 -15.19 C:109 20.51 -8.42 C:36 14.27 -15.92 C:75 22.71 -7.72 C:79 25.16 -7.72 C:49 21.35 -9.58 C:41 15.57 -15.19 C:44 16.90 -12.89 C:48 20.89 -10.99 C:37 15.57 -13.65 C:39 18.20 -13.65 C:29 19.50 -11.42 C:36 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -2 40 11 -1 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 35 1 38 32 -2 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', 'C37H60O8', 632.431, 'C', 'tt05_10569_14', 4634, '', '', '1', 47, NULL, NULL),
(18423, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:27])([CH2:26]O)O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(CO)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@@H](OC)O6', '[H][C@:78]6([CH:73](O)[C:79]([CH3:15])([CH2:64]O)O[CH3:50])[CH2:32][C@@:49]([H])([C@:45]1([H])[CH2:28][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:25][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@@H:105](O[CH3:55])O6', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:21001 18.40 -7.21 C:25001 26.40 -9.82 C:3301 8.15 -13.72 C:3004 6.94 -15.83 C:29 13.45 -17.18 C:28 15.04 -17.23 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:3002 9.36 -15.83 C:26 26.40 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3003 8.15 -15.12 C:3001 10.57 -15.12 C:7 18.20 -15.19 C:24 23.94 -7.02 C:3 13.00 -15.19 C:21 20.51 -8.42 C:4 14.27 -15.92 C:23 22.71 -7.72 C:25 25.16 -7.72 C:20 21.35 -9.58 C:5 15.57 -15.19 C:9 16.90 -12.89 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -1 40 11 -2 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -1 31 42 1 32 35 1 38 32 -2 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C 18.40 -7.21 C 26.40 -9.82 C 8.15 -13.72 C 6.94 -15.83 C 13.45 -17.18 C 15.04 -17.23 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C 9.36 -15.83 C 26.40 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 8.15 -15.12 C 10.57 -15.12 C 18.20 -15.19 C 23.94 -7.02 C 13.00 -15.19 C 20.51 -8.42 C 14.27 -15.92 C 22.71 -7.72 C 25.16 -7.72 C 21.35 -9.58 C 15.57 -15.19 C 16.90 -12.89 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -1 40 11 -2 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -1 31 42 1 32 35 1 38 32 -2 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:55 18.40 -7.21 C:50 26.40 -9.82 C:20 8.15 -13.72 C:27 6.94 -15.83 C:22 13.45 -17.18 C:28 15.04 -17.23 C:15 25.16 -9.14 C:16 15.57 -12.17 C:20 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:117 9.36 -15.83 C:64 26.40 -7.02 C:23 13.00 -13.65 C:34 14.27 -12.89 C:16 16.90 -11.42 C:28 21.74 -12.17 C:25 18.20 -10.68 C:26 20.89 -13.32 C:24 16.90 -15.92 C:32 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:156 8.15 -15.12 C:167 10.57 -15.12 C:74 18.20 -15.19 C:73 23.94 -7.02 C:77 13.00 -15.19 C:105 20.51 -8.42 C:36 14.27 -15.92 C:78 22.71 -7.72 C:79 25.16 -7.72 C:49 21.35 -9.58 C:41 15.57 -15.19 C:44 16.90 -12.89 C:45 20.89 -10.99 C:37 15.57 -13.65 C:39 18.20 -13.65 C:29 19.50 -11.42 C:37 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -1 40 11 -2 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -1 31 42 1 32 35 1 38 32 -2 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', 'C37H60O8', 632.431, 'C', 'tt05_10569_15', 4634, '', '', '1', 47, NULL, NULL),
(18424, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:27])([CH2:26]O)O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(CO)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:75]6([CH:74](O)[C:79]([CH3:16])([CH2:64]O)O[CH3:49])[CH2:33][C@@:49]([H])([C@:48]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:37]([CH3:28])([CH3:17])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:38]45[CH3:19])[C@H:109](O[CH3:56])O6', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:21001 18.40 -7.21 C:25001 26.40 -9.82 C:3004 6.94 -15.83 C:3301 8.15 -13.72 C:28 15.04 -17.23 C:29 13.45 -17.18 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:3002 9.36 -15.83 C:26 26.40 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3003 8.15 -15.12 C:3001 10.57 -15.12 C:7 18.20 -15.19 C:24 23.94 -7.02 C:3 13.00 -15.19 C:21 20.51 -8.42 C:4 14.27 -15.92 C:23 22.71 -7.72 C:25 25.16 -7.72 C:20 21.35 -9.58 C:5 15.57 -15.19 C:9 16.90 -12.89 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -2 40 11 -1 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 35 1 38 32 -1 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C 18.40 -7.21 C 26.40 -9.82 C 6.94 -15.83 C 8.15 -13.72 C 15.04 -17.23 C 13.45 -17.18 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C 9.36 -15.83 C 26.40 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 8.15 -15.12 C 10.57 -15.12 C 18.20 -15.19 C 23.94 -7.02 C 13.00 -15.19 C 20.51 -8.42 C 14.27 -15.92 C 22.71 -7.72 C 25.16 -7.72 C 21.35 -9.58 C 15.57 -15.19 C 16.90 -12.89 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -2 40 11 -1 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 35 1 38 32 -1 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 15.57 -16.31 H 16.90 -13.95 H 20.19 -10.29 C:56 18.40 -7.21 C:49 26.40 -9.82 C:27 6.94 -15.83 C:20 8.15 -13.72 C:28 15.04 -17.23 C:17 13.45 -17.18 C:16 25.16 -9.14 C:16 15.57 -12.17 C:19 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:117 9.36 -15.83 C:64 26.40 -7.02 C:24 13.00 -13.65 C:39 14.27 -12.89 C:16 16.90 -11.42 C:26 21.74 -12.17 C:26 18.20 -10.68 C:26 20.89 -13.32 C:24 16.90 -15.92 C:33 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:156 8.15 -15.12 C:167 10.57 -15.12 C:74 18.20 -15.19 C:74 23.94 -7.02 C:80 13.00 -15.19 C:109 20.51 -8.42 C:37 14.27 -15.92 C:75 22.71 -7.72 C:79 25.16 -7.72 C:49 21.35 -9.58 C:46 15.57 -15.19 C:44 16.90 -12.89 C:48 20.89 -10.99 C:37 15.57 -13.65 C:38 18.20 -13.65 C:29 19.50 -11.42 C:36 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 34 1 9 34 1 40 10 -2 40 11 -1 12 42 1 47 13 -1 48 14 -1 15 35 2 16 20 1 36 17 -2 18 37 1 19 34 2 19 35 1 20 42 1 21 22 1 21 38 1 22 47 1 23 25 1 23 45 1 24 26 1 24 46 1 25 49 1 26 50 1 27 36 1 27 44 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 35 1 38 32 -1 33 39 1 33 41 1 36 48 1 37 41 1 37 42 1 38 40 1 39 43 1 40 44 1 43 46 1 44 47 1 45 47 1 45 48 1 46 49 1 48 50 1 49 50 1', 'C37H60O8', 632.431, 'C', 'tt05_10569_16', 4634, '', '', '1', 47, NULL, NULL),
(18425, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25]([CH3:27])([CH2:26]O)O[CH3:25001])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(C)(CO)OC)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)CC(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:75]6([CH:74](O)[C:79]([CH3:16])([CH2:64]O)O[CH3:49])[CH2:34][C@@:49]([H])([C@:48]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:78](O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:23])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 16.90 -13.95 H 15.57 -16.31 H 20.19 -10.29 C:21001 18.40 -7.21 C:25001 26.37 -9.82 C:3301 8.15 -13.72 C:3004 6.94 -15.83 C:29 13.45 -17.18 C:28 15.04 -17.23 C:27 25.16 -9.14 C:19 15.57 -12.17 C:30 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:26 26.40 -7.02 C:2 13.00 -13.65 C:1 14.27 -12.89 C:11 16.90 -11.42 C:16 21.74 -12.17 C:12 18.20 -10.68 C:15 20.89 -13.32 C:3002 9.36 -15.83 C:6 16.90 -15.92 C:22 22.71 -9.14 C:18 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:3001 10.57 -15.12 C:3003 8.15 -15.12 C:7 18.20 -15.19 C:3 13.00 -15.19 C:24 23.94 -7.02 C:21 20.51 -8.42 C:4 14.27 -15.92 C:23 22.71 -7.72 C:25 25.16 -7.72 C:20 21.35 -9.58 C:9 16.90 -12.89 C:5 15.57 -15.19 C:17 20.89 -10.99 C:10 15.57 -13.65 C:8 18.20 -13.65 C:13 19.50 -11.42 C:14 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 35 1 9 35 1 40 10 -1 40 11 -2 12 42 1 47 13 -1 48 14 -1 15 34 2 16 19 1 36 17 -2 18 38 1 19 42 1 20 21 1 20 37 1 21 47 1 22 24 1 22 44 1 23 25 1 23 46 1 24 49 1 25 50 1 26 34 1 26 35 1 27 36 1 27 45 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 34 1 37 32 -2 33 39 1 33 41 1 36 48 1 37 40 1 38 41 1 38 42 1 39 43 1 40 45 1 43 46 1 44 47 1 44 48 1 45 47 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 16.90 -13.95 H 15.57 -16.31 H 20.19 -10.29 C 18.40 -7.21 C 26.37 -9.82 C 8.15 -13.72 C 6.94 -15.83 C 13.45 -17.18 C 15.04 -17.23 C 25.16 -9.14 C 15.57 -12.17 C 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C 26.40 -7.02 C 13.00 -13.65 C 14.27 -12.89 C 16.90 -11.42 C 21.74 -12.17 C 18.20 -10.68 C 20.89 -13.32 C 9.36 -15.83 C 16.90 -15.92 C 22.71 -9.14 C 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C 10.57 -15.12 C 8.15 -15.12 C 18.20 -15.19 C 13.00 -15.19 C 23.94 -7.02 C 20.51 -8.42 C 14.27 -15.92 C 22.71 -7.72 C 25.16 -7.72 C 21.35 -9.58 C 16.90 -12.89 C 15.57 -15.19 C 20.89 -10.99 C 15.57 -13.65 C 18.20 -13.65 C 19.50 -11.42 C 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 35 1 9 35 1 40 10 -1 40 11 -2 12 42 1 47 13 -1 48 14 -1 15 34 2 16 19 1 36 17 -2 18 38 1 19 42 1 20 21 1 20 37 1 21 47 1 22 24 1 22 44 1 23 25 1 23 46 1 24 49 1 25 50 1 26 34 1 26 35 1 27 36 1 27 45 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 34 1 37 32 -2 33 39 1 33 41 1 36 48 1 37 40 1 38 41 1 38 42 1 39 43 1 40 45 1 43 46 1 44 47 1 44 48 1 45 47 1 46 49 1 48 50 1 49 50 1', '50 55 H 22.71 -6.70 H 21.87 -10.32 H 16.90 -13.95 H 15.57 -16.31 H 20.19 -10.29 C:56 18.40 -7.21 C:49 26.37 -9.82 C:23 8.15 -13.72 C:23 6.94 -15.83 C:22 13.45 -17.18 C:28 15.04 -17.23 C:16 25.16 -9.14 C:16 15.57 -12.17 C:19 18.20 -12.23 O 10.57 -13.72 O 27.60 -7.72 O 19.39 -15.92 O 23.94 -5.59 C:64 26.40 -7.02 C:23 13.00 -13.65 C:34 14.27 -12.89 C:16 16.90 -11.42 C:26 21.74 -12.17 C:26 18.20 -10.68 C:26 20.89 -13.32 C:44 9.36 -15.83 C:24 16.90 -15.92 C:34 22.71 -9.14 C:14 20.34 -12.17 O 19.10 -8.42 O 26.40 -8.42 O 11.79 -15.83 O 21.35 -7.27 C:173 10.57 -15.12 C:26 8.15 -15.12 C:74 18.20 -15.19 C:78 13.00 -15.19 C:74 23.94 -7.02 C:109 20.51 -8.42 C:36 14.27 -15.92 C:75 22.71 -7.72 C:79 25.16 -7.72 C:49 21.35 -9.58 C:44 16.90 -12.89 C:41 15.57 -15.19 C:48 20.89 -10.99 C:37 15.57 -13.65 C:39 18.20 -13.65 C:29 19.50 -11.42 C:36 19.50 -12.89 41 1 -2 43 2 -2 44 3 -2 45 4 -2 46 5 -1 6 30 1 7 31 1 8 35 1 9 35 1 40 10 -1 40 11 -2 12 42 1 47 13 -1 48 14 -1 15 34 2 16 19 1 36 17 -2 18 38 1 19 42 1 20 21 1 20 37 1 21 47 1 22 24 1 22 44 1 23 25 1 23 46 1 24 49 1 25 50 1 26 34 1 26 35 1 27 36 1 27 45 1 28 41 1 28 43 1 49 29 -2 50 29 -2 39 30 -2 31 42 1 32 34 1 37 32 -2 33 39 1 33 41 1 36 48 1 37 40 1 38 41 1 38 42 1 39 43 1 40 45 1 43 46 1 44 47 1 44 48 1 45 47 1 46 49 1 48 50 1 49 50 1', 'C37H62O8', 634.431, 'C', 'tt05_10569_17', 4634, '', '', '1', 47, NULL, NULL),
(18426, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25](=[CH2:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(=C)C)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:79]6([CH:78](O)[C:145](=[CH2:113])[CH3:18])[CH2:33][C@@:50]([H])([C@:49]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:36]([CH3:28])([CH3:22])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[C@H:109](O[CH3:56])O6', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 16.13 -16.31 H 20.75 -10.29 H 17.46 -13.95 C:26 26.96 -7.02 C:21001 18.96 -7.21 C:3004 7.50 -15.83 C:3301 8.71 -13.72 C:27 25.72 -9.14 C:28 15.60 -17.23 C:29 14.01 -17.18 C:19 16.13 -12.17 C:30 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:3002 9.92 -15.83 C:2 13.56 -13.65 C:1 14.83 -12.89 C:16 22.30 -12.17 C:11 17.46 -11.42 C:12 18.76 -10.68 C:15 21.45 -13.32 C:6 17.46 -15.92 C:22 23.27 -9.14 C:18 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:3003 8.71 -15.12 C:25 25.72 -7.72 C:3001 11.13 -15.12 C:7 18.76 -15.19 C:24 24.50 -7.02 C:3 13.56 -15.19 C:21 21.07 -8.42 C:23 23.27 -7.72 C:4 14.83 -15.92 C:20 21.91 -9.58 C:5 16.13 -15.19 C:17 21.45 -10.99 C:9 17.46 -12.89 C:10 16.13 -13.65 C:8 18.76 -13.65 C:13 20.06 -11.42 C:14 20.06 -12.89 38 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 32 2 7 28 1 8 31 1 9 31 1 10 32 1 39 11 -2 39 12 -1 44 13 -1 45 14 -1 15 33 2 34 16 -2 17 35 1 18 31 2 18 33 1 19 20 1 19 36 1 20 44 1 21 24 1 21 42 1 22 23 1 22 43 1 23 46 1 24 47 1 25 34 1 25 41 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 33 1 36 29 -2 30 37 1 30 38 1 32 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 16.13 -16.31 H 20.75 -10.29 H 17.46 -13.95 C 26.96 -7.02 C 18.96 -7.21 C 7.50 -15.83 C 8.71 -13.72 C 25.72 -9.14 C 15.60 -17.23 C 14.01 -17.18 C 16.13 -12.17 C 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C 9.92 -15.83 C 13.56 -13.65 C 14.83 -12.89 C 22.30 -12.17 C 17.46 -11.42 C 18.76 -10.68 C 21.45 -13.32 C 17.46 -15.92 C 23.27 -9.14 C 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C 8.71 -15.12 C 25.72 -7.72 C 11.13 -15.12 C 18.76 -15.19 C 24.50 -7.02 C 13.56 -15.19 C 21.07 -8.42 C 23.27 -7.72 C 14.83 -15.92 C 21.91 -9.58 C 16.13 -15.19 C 21.45 -10.99 C 17.46 -12.89 C 16.13 -13.65 C 18.76 -13.65 C 20.06 -11.42 C 20.06 -12.89 38 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 32 2 7 28 1 8 31 1 9 31 1 10 32 1 39 11 -2 39 12 -1 44 13 -1 45 14 -1 15 33 2 34 16 -2 17 35 1 18 31 2 18 33 1 19 20 1 19 36 1 20 44 1 21 24 1 21 42 1 22 23 1 22 43 1 23 46 1 24 47 1 25 34 1 25 41 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 33 1 36 29 -2 30 37 1 30 38 1 32 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 16.13 -16.31 H 20.75 -10.29 H 17.46 -13.95 C:113 26.96 -7.02 C:56 18.96 -7.21 C:27 7.50 -15.83 C:20 8.71 -13.72 C:18 25.72 -9.14 C:28 15.60 -17.23 C:22 14.01 -17.18 C:16 16.13 -12.17 C:20 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:117 9.92 -15.83 C:23 13.56 -13.65 C:34 14.83 -12.89 C:26 22.30 -12.17 C:16 17.46 -11.42 C:26 18.76 -10.68 C:26 21.45 -13.32 C:24 17.46 -15.92 C:33 23.27 -9.14 C:14 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:156 8.71 -15.12 C:145 25.72 -7.72 C:167 11.13 -15.12 C:74 18.76 -15.19 C:78 24.50 -7.02 C:77 13.56 -15.19 C:109 21.07 -8.42 C:79 23.27 -7.72 C:36 14.83 -15.92 C:50 21.91 -9.58 C:41 16.13 -15.19 C:49 21.45 -10.99 C:44 17.46 -12.89 C:37 16.13 -13.65 C:39 18.76 -13.65 C:29 20.06 -11.42 C:36 20.06 -12.89 38 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 32 2 7 28 1 8 31 1 9 31 1 10 32 1 39 11 -2 39 12 -1 44 13 -1 45 14 -1 15 33 2 34 16 -2 17 35 1 18 31 2 18 33 1 19 20 1 19 36 1 20 44 1 21 24 1 21 42 1 22 23 1 22 43 1 23 46 1 24 47 1 25 34 1 25 41 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 33 1 36 29 -2 30 37 1 30 38 1 32 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', 'C36H56O6', 584.421, 'C', 'tt05_10569_18', 4634, '', '', '1', 47, NULL, NULL),
(18427, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25](=[CH2:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(=C)C)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:79]6([CH:78](O)[C:145](=[CH2:113])[CH3:18])[CH2:33][C@@:50]([H])([C@:49]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:37]([CH3:17])([CH3:28])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 16.13 -16.31 H 20.75 -10.29 H 17.46 -13.95 C:26 26.96 -7.02 C:21001 18.96 -7.21 C:3301 8.71 -13.72 C:3004 7.50 -15.83 C:27 25.72 -9.14 C:29 14.01 -17.18 C:28 15.60 -17.23 C:19 16.13 -12.17 C:30 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:3002 9.92 -15.83 C:2 13.56 -13.65 C:1 14.83 -12.89 C:16 22.30 -12.17 C:11 17.46 -11.42 C:12 18.76 -10.68 C:15 21.45 -13.32 C:6 17.46 -15.92 C:22 23.27 -9.14 C:18 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:3003 8.71 -15.12 C:25 25.72 -7.72 C:3001 11.13 -15.12 C:7 18.76 -15.19 C:24 24.50 -7.02 C:3 13.56 -15.19 C:21 21.07 -8.42 C:23 23.27 -7.72 C:4 14.83 -15.92 C:20 21.91 -9.58 C:5 16.13 -15.19 C:17 21.45 -10.99 C:9 17.46 -12.89 C:10 16.13 -13.65 C:8 18.76 -13.65 C:13 20.06 -11.42 C:14 20.06 -12.89 38 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 32 2 7 28 1 8 31 1 9 31 1 10 32 1 39 11 -1 39 12 -2 44 13 -1 45 14 -1 15 33 2 34 16 -2 17 35 1 18 31 2 18 33 1 19 20 1 19 36 1 20 44 1 21 24 1 21 42 1 22 23 1 22 43 1 23 46 1 24 47 1 25 34 1 25 41 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 33 1 36 29 -1 30 37 1 30 38 1 32 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 16.13 -16.31 H 20.75 -10.29 H 17.46 -13.95 C 26.96 -7.02 C 18.96 -7.21 C 8.71 -13.72 C 7.50 -15.83 C 25.72 -9.14 C 14.01 -17.18 C 15.60 -17.23 C 16.13 -12.17 C 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C 9.92 -15.83 C 13.56 -13.65 C 14.83 -12.89 C 22.30 -12.17 C 17.46 -11.42 C 18.76 -10.68 C 21.45 -13.32 C 17.46 -15.92 C 23.27 -9.14 C 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C 8.71 -15.12 C 25.72 -7.72 C 11.13 -15.12 C 18.76 -15.19 C 24.50 -7.02 C 13.56 -15.19 C 21.07 -8.42 C 23.27 -7.72 C 14.83 -15.92 C 21.91 -9.58 C 16.13 -15.19 C 21.45 -10.99 C 17.46 -12.89 C 16.13 -13.65 C 18.76 -13.65 C 20.06 -11.42 C 20.06 -12.89 38 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 32 2 7 28 1 8 31 1 9 31 1 10 32 1 39 11 -1 39 12 -2 44 13 -1 45 14 -1 15 33 2 34 16 -2 17 35 1 18 31 2 18 33 1 19 20 1 19 36 1 20 44 1 21 24 1 21 42 1 22 23 1 22 43 1 23 46 1 24 47 1 25 34 1 25 41 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 33 1 36 29 -1 30 37 1 30 38 1 32 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 16.13 -16.31 H 20.75 -10.29 H 17.46 -13.95 C:113 26.96 -7.02 C:56 18.96 -7.21 C:20 8.71 -13.72 C:27 7.50 -15.83 C:18 25.72 -9.14 C:17 14.01 -17.18 C:28 15.60 -17.23 C:16 16.13 -12.17 C:19 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:117 9.92 -15.83 C:24 13.56 -13.65 C:38 14.83 -12.89 C:26 22.30 -12.17 C:16 17.46 -11.42 C:26 18.76 -10.68 C:26 21.45 -13.32 C:24 17.46 -15.92 C:33 23.27 -9.14 C:14 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:156 8.71 -15.12 C:145 25.72 -7.72 C:167 11.13 -15.12 C:74 18.76 -15.19 C:78 24.50 -7.02 C:80 13.56 -15.19 C:109 21.07 -8.42 C:79 23.27 -7.72 C:37 14.83 -15.92 C:50 21.91 -9.58 C:46 16.13 -15.19 C:49 21.45 -10.99 C:44 17.46 -12.89 C:37 16.13 -13.65 C:39 18.76 -13.65 C:29 20.06 -11.42 C:36 20.06 -12.89 38 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 32 2 7 28 1 8 31 1 9 31 1 10 32 1 39 11 -1 39 12 -2 44 13 -1 45 14 -1 15 33 2 34 16 -2 17 35 1 18 31 2 18 33 1 19 20 1 19 36 1 20 44 1 21 24 1 21 42 1 22 23 1 22 43 1 23 46 1 24 47 1 25 34 1 25 41 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 33 1 36 29 -1 30 37 1 30 38 1 32 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', 'C36H56O6', 584.421, 'C', 'tt05_10569_19', 4634, '', '', '1', 47, NULL, NULL),
(18428, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([CH:24](O)[C:25](=[CH2:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[C@H:21](O[CH3:21001])O6', '[H][C@]6(C(O)C(=C)C)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)CC(C)C)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)[C@H](OC)O6', '[H][C@:79]6([CH:78](O)[C:145](=[CH2:113])[CH3:18])[CH2:33][C@@:50]([H])([C@:49]1([H])[CH2:26][CH2:26][C@:36]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:78](O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:23])[C@@:36]([CH3:22])([CH3:28])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:19])[C@H:109](O[CH3:56])O6', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 17.46 -13.95 H 16.13 -16.31 C:26 26.96 -7.02 C:21001 18.96 -7.21 C:27 25.72 -9.14 C:3301 8.71 -13.72 C:3004 7.50 -15.83 C:29 14.01 -17.18 C:28 15.60 -17.23 C:19 16.13 -12.17 C:30 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:2 13.56 -13.65 C:1 14.83 -12.89 C:16 22.30 -12.17 C:11 17.46 -11.42 C:12 18.76 -10.68 C:15 21.45 -13.32 C:3002 9.92 -15.83 C:6 17.46 -15.92 C:22 23.27 -9.14 C:18 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:25 25.72 -7.72 C:3001 11.13 -15.12 C:3003 8.71 -15.12 C:7 18.76 -15.19 C:24 24.50 -7.02 C:3 13.56 -15.19 C:21 21.07 -8.42 C:23 23.27 -7.72 C:4 14.83 -15.92 C:20 21.91 -9.58 C:17 21.45 -10.99 C:9 17.46 -12.89 C:5 16.13 -15.19 C:10 16.13 -13.65 C:8 18.76 -13.65 C:13 20.06 -11.42 C:14 20.06 -12.89 38 1 -2 40 2 -2 41 3 -1 42 4 -2 43 5 -2 6 31 2 7 28 1 8 31 1 9 33 1 10 33 1 39 11 -1 39 12 -2 44 13 -1 45 14 -1 15 32 2 34 16 -2 17 35 1 18 19 1 18 36 1 19 44 1 20 23 1 20 41 1 21 22 1 21 42 1 22 46 1 23 47 1 24 32 1 24 33 1 25 34 1 25 43 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 32 1 36 29 -2 30 37 1 30 38 1 31 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 43 1 40 41 1 41 46 1 42 44 1 42 45 1 43 44 1 45 47 1 46 47 1', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 17.46 -13.95 H 16.13 -16.31 C 26.96 -7.02 C 18.96 -7.21 C 25.72 -9.14 C 8.71 -13.72 C 7.50 -15.83 C 14.01 -17.18 C 15.60 -17.23 C 16.13 -12.17 C 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C 13.56 -13.65 C 14.83 -12.89 C 22.30 -12.17 C 17.46 -11.42 C 18.76 -10.68 C 21.45 -13.32 C 9.92 -15.83 C 17.46 -15.92 C 23.27 -9.14 C 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C 25.72 -7.72 C 11.13 -15.12 C 8.71 -15.12 C 18.76 -15.19 C 24.50 -7.02 C 13.56 -15.19 C 21.07 -8.42 C 23.27 -7.72 C 14.83 -15.92 C 21.91 -9.58 C 21.45 -10.99 C 17.46 -12.89 C 16.13 -15.19 C 16.13 -13.65 C 18.76 -13.65 C 20.06 -11.42 C 20.06 -12.89 38 1 -2 40 2 -2 41 3 -1 42 4 -2 43 5 -2 6 31 2 7 28 1 8 31 1 9 33 1 10 33 1 39 11 -1 39 12 -2 44 13 -1 45 14 -1 15 32 2 34 16 -2 17 35 1 18 19 1 18 36 1 19 44 1 20 23 1 20 41 1 21 22 1 21 42 1 22 46 1 23 47 1 24 32 1 24 33 1 25 34 1 25 43 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 32 1 36 29 -2 30 37 1 30 38 1 31 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 43 1 40 41 1 41 46 1 42 44 1 42 45 1 43 44 1 45 47 1 46 47 1', '47 52 H 23.27 -6.70 H 22.43 -10.32 H 20.75 -10.29 H 17.46 -13.95 H 16.13 -16.31 C:113 26.96 -7.02 C:56 18.96 -7.21 C:18 25.72 -9.14 C:23 8.71 -13.72 C:23 7.50 -15.83 C:22 14.01 -17.18 C:28 15.60 -17.23 C:16 16.13 -12.17 C:19 18.76 -12.23 O 11.13 -13.72 O 19.95 -15.92 O 24.50 -5.59 C:23 13.56 -13.65 C:34 14.83 -12.89 C:26 22.30 -12.17 C:16 17.46 -11.42 C:26 18.76 -10.68 C:26 21.45 -13.32 C:44 9.92 -15.83 C:24 17.46 -15.92 C:33 23.27 -9.14 C:14 20.90 -12.17 O 19.66 -8.42 O 12.35 -15.83 O 21.91 -7.27 C:145 25.72 -7.72 C:173 11.13 -15.12 C:26 8.71 -15.12 C:74 18.76 -15.19 C:78 24.50 -7.02 C:78 13.56 -15.19 C:109 21.07 -8.42 C:79 23.27 -7.72 C:36 14.83 -15.92 C:50 21.91 -9.58 C:49 21.45 -10.99 C:44 17.46 -12.89 C:41 16.13 -15.19 C:37 16.13 -13.65 C:39 18.76 -13.65 C:29 20.06 -11.42 C:36 20.06 -12.89 38 1 -2 40 2 -2 41 3 -1 42 4 -2 43 5 -2 6 31 2 7 28 1 8 31 1 9 33 1 10 33 1 39 11 -1 39 12 -2 44 13 -1 45 14 -1 15 32 2 34 16 -2 17 35 1 18 19 1 18 36 1 19 44 1 20 23 1 20 41 1 21 22 1 21 42 1 22 46 1 23 47 1 24 32 1 24 33 1 25 34 1 25 43 1 26 38 1 26 40 1 46 27 -2 47 27 -2 37 28 -2 29 32 1 36 29 -2 30 37 1 30 38 1 31 35 1 34 45 1 35 38 1 36 39 1 37 40 1 39 43 1 40 41 1 41 46 1 42 44 1 42 45 1 43 44 1 45 47 1 46 47 1', 'C36H58O6', 586.421, 'C', 'tt05_10569_20', 4634, '', '', '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
(18429, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:20]6([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@:4]([CH3:28])([CH3:29])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[CH2:21]O[C@@H:24]([C:25]([CH3:26])([CH3:27])O)[C@H:23](O)[CH2:22]6', '[H][C@]6([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)CO[C@@H](C(C)(C)O)[C@H](O)C6', '[H][C@:46]6([C@:40]1([H])[CH2:26][CH2:28][C@:37]25[CH2:14][C@:29]12[CH2:28][CH2:17][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@:36]([CH3:28])([CH3:22])[C@:41]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[CH2:71]O[C@@H:87]([C:74]([CH3:24])([CH3:29])O)[C@H:65](O)[CH2:37]6', '45 50 H 23.46 -11.11 H 21.67 -10.96 H 18.41 -14.62 H 17.09 -16.84 C:3301 9.74 -14.38 C:3004 8.54 -16.48 C:26 23.07 -5.31 C:27 25.39 -6.04 C:28 16.59 -17.83 C:29 15.03 -17.78 C:19 17.09 -12.87 C:30 19.67 -12.87 O 12.16 -14.38 O 25.91 -8.43 O 20.86 -16.57 O 24.44 -5.01 C:3002 10.95 -16.48 C:2 14.57 -14.33 C:1 15.84 -13.57 C:16 23.13 -12.87 C:11 18.41 -12.14 C:12 19.67 -11.38 C:15 22.29 -14.01 C:21 21.81 -9.29 C:22 24.11 -10.06 C:6 18.41 -16.54 C:18 22.17 -12.87 O 22.24 -7.97 O 13.36 -16.48 C:3003 9.74 -15.78 C:3001 12.16 -15.78 C:23 24.54 -8.72 C:7 19.67 -15.83 C:3 14.57 -15.83 C:24 23.61 -7.68 C:25 24.02 -6.36 C:4 15.84 -16.54 C:20 22.75 -10.35 C:17 22.29 -11.69 C:9 18.41 -13.57 C:5 17.09 -15.83 C:10 17.09 -14.33 C:8 19.67 -14.33 C:13 20.97 -12.14 C:14 20.97 -13.57 38 1 -2 39 2 -1 40 3 -2 41 4 -2 5 30 1 6 30 1 7 36 1 8 36 1 37 9 -2 37 10 -1 42 11 -1 43 12 -1 13 31 2 32 14 -2 33 15 -2 16 36 1 17 30 2 17 31 1 18 19 1 18 34 1 19 42 1 20 23 1 20 39 1 21 22 1 21 40 1 22 44 1 23 45 1 24 28 1 24 38 1 25 32 1 25 38 1 26 33 1 26 41 1 44 27 -2 45 27 -2 28 35 1 29 31 1 34 29 -2 32 35 1 33 43 1 34 37 1 35 36 -1 37 41 1 38 39 1 39 44 1 40 42 1 40 43 1 41 42 1 43 45 1 44 45 1', '45 50 H 23.46 -11.11 H 21.67 -10.96 H 18.41 -14.62 H 17.09 -16.84 C 9.74 -14.38 C 8.54 -16.48 C 23.07 -5.31 C 25.39 -6.04 C 16.59 -17.83 C 15.03 -17.78 C 17.09 -12.87 C 19.67 -12.87 O 12.16 -14.38 O 25.91 -8.43 O 20.86 -16.57 O 24.44 -5.01 C 10.95 -16.48 C 14.57 -14.33 C 15.84 -13.57 C 23.13 -12.87 C 18.41 -12.14 C 19.67 -11.38 C 22.29 -14.01 C 21.81 -9.29 C 24.11 -10.06 C 18.41 -16.54 C 22.17 -12.87 O 22.24 -7.97 O 13.36 -16.48 C 9.74 -15.78 C 12.16 -15.78 C 24.54 -8.72 C 19.67 -15.83 C 14.57 -15.83 C 23.61 -7.68 C 24.02 -6.36 C 15.84 -16.54 C 22.75 -10.35 C 22.29 -11.69 C 18.41 -13.57 C 17.09 -15.83 C 17.09 -14.33 C 19.67 -14.33 C 20.97 -12.14 C 20.97 -13.57 38 1 -2 39 2 -1 40 3 -2 41 4 -2 5 30 1 6 30 1 7 36 1 8 36 1 37 9 -2 37 10 -1 42 11 -1 43 12 -1 13 31 2 32 14 -2 33 15 -2 16 36 1 17 30 2 17 31 1 18 19 1 18 34 1 19 42 1 20 23 1 20 39 1 21 22 1 21 40 1 22 44 1 23 45 1 24 28 1 24 38 1 25 32 1 25 38 1 26 33 1 26 41 1 44 27 -2 45 27 -2 28 35 1 29 31 1 34 29 -2 32 35 1 33 43 1 34 37 1 35 36 -1 37 41 1 38 39 1 39 44 1 40 42 1 40 43 1 41 42 1 43 45 1 44 45 1', '45 50 H 23.46 -11.11 H 21.67 -10.96 H 18.41 -14.62 H 17.09 -16.84 C:20 9.74 -14.38 C:27 8.54 -16.48 C:24 23.07 -5.31 C:29 25.39 -6.04 C:28 16.59 -17.83 C:22 15.03 -17.78 C:16 17.09 -12.87 C:20 19.67 -12.87 O 12.16 -14.38 O 25.91 -8.43 O 20.86 -16.57 O 24.44 -5.01 C:117 10.95 -16.48 C:23 14.57 -14.33 C:34 15.84 -13.57 C:26 23.13 -12.87 C:17 18.41 -12.14 C:28 19.67 -11.38 C:28 22.29 -14.01 C:71 21.81 -9.29 C:37 24.11 -10.06 C:24 18.41 -16.54 C:14 22.17 -12.87 O 22.24 -7.97 O 13.36 -16.48 C:156 9.74 -15.78 C:167 12.16 -15.78 C:65 24.54 -8.72 C:74 19.67 -15.83 C:77 14.57 -15.83 C:87 23.61 -7.68 C:74 24.02 -6.36 C:36 15.84 -16.54 C:46 22.75 -10.35 C:40 22.29 -11.69 C:44 18.41 -13.57 C:41 17.09 -15.83 C:37 17.09 -14.33 C:39 19.67 -14.33 C:29 20.97 -12.14 C:37 20.97 -13.57 38 1 -2 39 2 -1 40 3 -2 41 4 -2 5 30 1 6 30 1 7 36 1 8 36 1 37 9 -2 37 10 -1 42 11 -1 43 12 -1 13 31 2 32 14 -2 33 15 -2 16 36 1 17 30 2 17 31 1 18 19 1 18 34 1 19 42 1 20 23 1 20 39 1 21 22 1 21 40 1 22 44 1 23 45 1 24 28 1 24 38 1 25 32 1 25 38 1 26 33 1 26 41 1 44 27 -2 45 27 -2 28 35 1 29 31 1 34 29 -2 32 35 1 33 43 1 34 37 1 35 36 -1 37 41 1 38 39 1 39 44 1 40 42 1 40 43 1 41 42 1 43 45 1 44 45 1', 'C35H56O6', 572.403, 'C', 'tt05_10569_21', 4634, '', '', '1', 47, NULL, NULL),
(18430, '', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@:23]5([C@H:24](O)[C:25]([CH3:27])(O)[CH2:26]O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH:15]=[C:14]3[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[CH2:6][C@@H:7](O)[C@@:8]34[CH3:30])[C@H:21](O[CH3:21001])O5', '[H][C@]5([C@H](O)C(C)(O)CO)C[C@@]([H])([C@]1([H])CC=C3[C@@]1(C)CC[C@]4([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]2([H])C[C@@H](O)[C@@]34C)[C@H](OC)O5', '[H][C@:76]5([C@H:75](O)[C:74]([CH3:21])(O)[CH2:68]O)[CH2:35][C@@:46]([H])([C@:58]1([H])[CH2:35][CH:119]=[C:163]3[C@@:47]1([CH3:19])[CH2:33][CH2:16][C@:42]4([H])[C@@:38]2([CH3:15])[CH2:33][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@:36]([CH3:28])([CH3:22])[C@:42]2([H])[CH2:24][C@@H:72](O)[C@@:45]34[CH3:28])[C@H:110](O[CH3:56])O5', '49 53 H 22.65 -6.76 H 21.81 -10.36 H 20.15 -10.33 H 15.56 -16.29 H 16.87 -13.96 C:21001 18.37 -7.27 C:3004 7.00 -15.83 C:3301 8.20 -13.73 C:28 15.03 -17.21 C:29 13.46 -17.16 C:27 25.08 -9.19 C:18 19.46 -10.06 C:19 15.56 -12.19 C:30 18.17 -12.25 O 10.60 -13.73 O 27.51 -7.78 O 19.35 -15.92 O 23.87 -5.66 O 26.28 -8.47 C:15 20.84 -13.33 C:3002 9.40 -15.83 C:26 26.31 -7.08 C:2 13.01 -13.66 C:16 21.68 -12.19 C:1 14.27 -12.91 C:12 18.17 -10.71 C:11 16.87 -11.45 C:6 16.87 -15.92 C:22 22.65 -9.19 O 19.06 -8.47 O 11.81 -15.83 O 21.30 -7.33 C:3003 8.20 -15.12 C:3001 10.60 -15.12 C:14 19.46 -12.91 C:7 18.17 -15.19 C:24 23.87 -7.08 C:3 13.01 -15.19 C:21 20.46 -8.47 C:4 14.27 -15.92 C:25 25.08 -7.78 C:23 22.65 -7.78 C:20 21.30 -9.62 C:13 19.46 -11.45 C:17 20.84 -11.02 C:5 15.56 -15.19 C:9 16.87 -12.91 C:10 15.56 -13.66 C:8 18.17 -13.66 42 1 -2 43 2 -2 45 3 -1 46 4 -2 47 5 -2 6 30 1 7 33 1 8 33 1 40 9 -2 40 10 -1 11 41 1 44 12 -2 48 13 -1 49 14 -1 15 34 2 16 22 1 36 17 -2 37 18 -2 19 41 1 20 24 1 20 35 2 21 33 2 21 34 1 22 41 1 23 25 1 23 38 1 24 45 1 25 48 1 26 27 1 26 44 1 27 47 1 28 36 1 28 46 1 29 42 1 29 43 1 39 30 -2 31 34 1 38 31 -2 32 39 1 32 42 1 35 44 1 35 49 1 36 49 1 37 41 1 37 42 1 38 40 1 39 43 1 40 46 1 43 45 1 44 45 1 46 48 1 47 48 1 47 49 1', '49 53 H 22.65 -6.76 H 21.81 -10.36 H 20.15 -10.33 H 15.56 -16.29 H 16.87 -13.96 C 18.37 -7.27 C 7.00 -15.83 C 8.20 -13.73 C 15.03 -17.21 C 13.46 -17.16 C 25.08 -9.19 C 19.46 -10.06 C 15.56 -12.19 C 18.17 -12.25 O 10.60 -13.73 O 27.51 -7.78 O 19.35 -15.92 O 23.87 -5.66 O 26.28 -8.47 C 20.84 -13.33 C 9.40 -15.83 C 26.31 -7.08 C 13.01 -13.66 C 21.68 -12.19 C 14.27 -12.91 C 18.17 -10.71 C 16.87 -11.45 C 16.87 -15.92 C 22.65 -9.19 O 19.06 -8.47 O 11.81 -15.83 O 21.30 -7.33 C 8.20 -15.12 C 10.60 -15.12 C 19.46 -12.91 C 18.17 -15.19 C 23.87 -7.08 C 13.01 -15.19 C 20.46 -8.47 C 14.27 -15.92 C 25.08 -7.78 C 22.65 -7.78 C 21.30 -9.62 C 19.46 -11.45 C 20.84 -11.02 C 15.56 -15.19 C 16.87 -12.91 C 15.56 -13.66 C 18.17 -13.66 42 1 -2 43 2 -2 45 3 -1 46 4 -2 47 5 -2 6 30 1 7 33 1 8 33 1 40 9 -2 40 10 -1 11 41 1 44 12 -2 48 13 -1 49 14 -1 15 34 2 16 22 1 36 17 -2 37 18 -2 19 41 1 20 24 1 20 35 2 21 33 2 21 34 1 22 41 1 23 25 1 23 38 1 24 45 1 25 48 1 26 27 1 26 44 1 27 47 1 28 36 1 28 46 1 29 42 1 29 43 1 39 30 -2 31 34 1 38 31 -2 32 39 1 32 42 1 35 44 1 35 49 1 36 49 1 37 41 1 37 42 1 38 40 1 39 43 1 40 46 1 43 45 1 44 45 1 46 48 1 47 48 1 47 49 1', '49 53 H 22.65 -6.76 H 21.81 -10.36 H 20.15 -10.33 H 15.56 -16.29 H 16.87 -13.96 C:56 18.37 -7.27 C:27 7.00 -15.83 C:20 8.20 -13.73 C:28 15.03 -17.21 C:22 13.46 -17.16 C:21 25.08 -9.19 C:19 19.46 -10.06 C:15 15.56 -12.19 C:28 18.17 -12.25 O 10.60 -13.73 O 27.51 -7.78 O 19.35 -15.92 O 23.87 -5.66 O 26.28 -8.47 C:119 20.84 -13.33 C:117 9.40 -15.83 C:68 26.31 -7.08 C:23 13.01 -13.66 C:35 21.68 -12.19 C:33 14.27 -12.91 C:33 18.17 -10.71 C:16 16.87 -11.45 C:24 16.87 -15.92 C:35 22.65 -9.19 O 19.06 -8.47 O 11.81 -15.83 O 21.30 -7.33 C:156 8.20 -15.12 C:167 10.60 -15.12 C:163 19.46 -12.91 C:72 18.17 -15.19 C:75 23.87 -7.08 C:77 13.01 -15.19 C:110 20.46 -8.47 C:36 14.27 -15.92 C:74 25.08 -7.78 C:76 22.65 -7.78 C:46 21.30 -9.62 C:47 19.46 -11.45 C:58 20.84 -11.02 C:42 15.56 -15.19 C:42 16.87 -12.91 C:38 15.56 -13.66 C:45 18.17 -13.66 42 1 -2 43 2 -2 45 3 -1 46 4 -2 47 5 -2 6 30 1 7 33 1 8 33 1 40 9 -2 40 10 -1 11 41 1 44 12 -2 48 13 -1 49 14 -1 15 34 2 16 22 1 36 17 -2 37 18 -2 19 41 1 20 24 1 20 35 2 21 33 2 21 34 1 22 41 1 23 25 1 23 38 1 24 45 1 25 48 1 26 27 1 26 44 1 27 47 1 28 36 1 28 46 1 29 42 1 29 43 1 39 30 -2 31 34 1 38 31 -2 32 39 1 32 42 1 35 44 1 35 49 1 36 49 1 37 41 1 37 42 1 38 40 1 39 43 1 40 46 1 43 45 1 44 45 1 46 48 1 47 48 1 47 49 1', 'C36H58O8', 618.42, 'C', 'tt05_10569_22', 4634, '', '', '1', 47, NULL, NULL),
(18431, '', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@:23]5([CH:24](O)[C:25]([CH3:27])(O)[CH2:26]O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH:15]=[C:14]3[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]2([H])[CH2:6][C@@H:7](O)[C@@:8]34[CH3:30])[C@H:21](O[CH3:21001])O5', '[H][C@]5(C(O)C(C)(O)CO)C[C@@]([H])([C@]1([H])CC=C3[C@@]1(C)CC[C@]4([H])[C@@]2(C)CC[C@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]2([H])C[C@@H](O)[C@@]34C)[C@H](OC)O5', '[H][C@:76]5([CH:75](O)[C:74]([CH3:21])(O)[CH2:68]O)[CH2:35][C@@:46]([H])([C@:58]1([H])[CH2:35][CH:119]=[C:162]3[C@@:47]1([CH3:19])[CH2:33][CH2:16][C@:42]4([H])[C@@:38]2([CH3:16])[CH2:38][CH2:24][C@H:80](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@@:37]([CH3:17])([CH3:28])[C@:47]2([H])[CH2:24][C@@H:72](O)[C@@:44]34[CH3:28])[C@H:110](O[CH3:56])O5', '49 53 H 22.65 -6.76 H 21.81 -10.36 H 20.15 -10.33 H 15.56 -16.29 H 16.87 -13.96 C:21001 18.37 -7.27 C:3301 8.20 -13.73 C:3004 7.00 -15.83 C:29 13.46 -17.16 C:28 15.03 -17.21 C:27 25.08 -9.19 C:18 19.46 -10.06 C:19 15.56 -12.19 C:30 18.17 -12.25 O 10.60 -13.73 O 27.51 -7.78 O 19.35 -15.92 O 23.87 -5.66 O 26.28 -8.47 C:15 20.84 -13.33 C:3002 9.40 -15.83 C:26 26.31 -7.08 C:2 13.01 -13.66 C:16 21.68 -12.19 C:1 14.27 -12.91 C:12 18.17 -10.71 C:11 16.87 -11.45 C:6 16.87 -15.92 C:22 22.65 -9.19 O 19.06 -8.47 O 11.81 -15.83 O 21.30 -7.33 C:3003 8.20 -15.12 C:3001 10.60 -15.12 C:14 19.46 -12.91 C:7 18.17 -15.19 C:24 23.87 -7.08 C:3 13.01 -15.19 C:21 20.46 -8.47 C:4 14.27 -15.92 C:25 25.08 -7.78 C:23 22.65 -7.78 C:20 21.30 -9.62 C:13 19.46 -11.45 C:17 20.84 -11.02 C:5 15.56 -15.19 C:9 16.87 -12.91 C:10 15.56 -13.66 C:8 18.17 -13.66 42 1 -2 43 2 -2 45 3 -1 46 4 -2 47 5 -2 6 30 1 7 33 1 8 33 1 40 9 -1 40 10 -2 11 41 1 44 12 -2 48 13 -1 49 14 -1 15 34 2 16 22 1 36 17 -2 18 37 1 19 41 1 20 24 1 20 35 2 21 33 2 21 34 1 22 41 1 23 25 1 23 38 1 24 45 1 25 48 1 26 27 1 26 44 1 27 47 1 28 36 1 28 46 1 29 42 1 29 43 1 39 30 -2 31 34 1 38 31 -1 32 39 1 32 42 1 35 44 1 35 49 1 36 49 1 37 41 1 37 42 1 38 40 1 39 43 1 40 46 1 43 45 1 44 45 1 46 48 1 47 48 1 47 49 1', '49 53 H 22.65 -6.76 H 21.81 -10.36 H 20.15 -10.33 H 15.56 -16.29 H 16.87 -13.96 C 18.37 -7.27 C 8.20 -13.73 C 7.00 -15.83 C 13.46 -17.16 C 15.03 -17.21 C 25.08 -9.19 C 19.46 -10.06 C 15.56 -12.19 C 18.17 -12.25 O 10.60 -13.73 O 27.51 -7.78 O 19.35 -15.92 O 23.87 -5.66 O 26.28 -8.47 C 20.84 -13.33 C 9.40 -15.83 C 26.31 -7.08 C 13.01 -13.66 C 21.68 -12.19 C 14.27 -12.91 C 18.17 -10.71 C 16.87 -11.45 C 16.87 -15.92 C 22.65 -9.19 O 19.06 -8.47 O 11.81 -15.83 O 21.30 -7.33 C 8.20 -15.12 C 10.60 -15.12 C 19.46 -12.91 C 18.17 -15.19 C 23.87 -7.08 C 13.01 -15.19 C 20.46 -8.47 C 14.27 -15.92 C 25.08 -7.78 C 22.65 -7.78 C 21.30 -9.62 C 19.46 -11.45 C 20.84 -11.02 C 15.56 -15.19 C 16.87 -12.91 C 15.56 -13.66 C 18.17 -13.66 42 1 -2 43 2 -2 45 3 -1 46 4 -2 47 5 -2 6 30 1 7 33 1 8 33 1 40 9 -1 40 10 -2 11 41 1 44 12 -2 48 13 -1 49 14 -1 15 34 2 16 22 1 36 17 -2 18 37 1 19 41 1 20 24 1 20 35 2 21 33 2 21 34 1 22 41 1 23 25 1 23 38 1 24 45 1 25 48 1 26 27 1 26 44 1 27 47 1 28 36 1 28 46 1 29 42 1 29 43 1 39 30 -2 31 34 1 38 31 -1 32 39 1 32 42 1 35 44 1 35 49 1 36 49 1 37 41 1 37 42 1 38 40 1 39 43 1 40 46 1 43 45 1 44 45 1 46 48 1 47 48 1 47 49 1', '49 53 H 22.65 -6.76 H 21.81 -10.36 H 20.15 -10.33 H 15.56 -16.29 H 16.87 -13.96 C:56 18.37 -7.27 C:20 8.20 -13.73 C:27 7.00 -15.83 C:17 13.46 -17.16 C:28 15.03 -17.21 C:21 25.08 -9.19 C:19 19.46 -10.06 C:16 15.56 -12.19 C:28 18.17 -12.25 O 10.60 -13.73 O 27.51 -7.78 O 19.35 -15.92 O 23.87 -5.66 O 26.28 -8.47 C:119 20.84 -13.33 C:117 9.40 -15.83 C:68 26.31 -7.08 C:24 13.01 -13.66 C:35 21.68 -12.19 C:38 14.27 -12.91 C:33 18.17 -10.71 C:16 16.87 -11.45 C:24 16.87 -15.92 C:35 22.65 -9.19 O 19.06 -8.47 O 11.81 -15.83 O 21.30 -7.33 C:156 8.20 -15.12 C:167 10.60 -15.12 C:162 19.46 -12.91 C:72 18.17 -15.19 C:75 23.87 -7.08 C:80 13.01 -15.19 C:110 20.46 -8.47 C:37 14.27 -15.92 C:74 25.08 -7.78 C:76 22.65 -7.78 C:46 21.30 -9.62 C:47 19.46 -11.45 C:58 20.84 -11.02 C:47 15.56 -15.19 C:42 16.87 -12.91 C:38 15.56 -13.66 C:44 18.17 -13.66 42 1 -2 43 2 -2 45 3 -1 46 4 -2 47 5 -2 6 30 1 7 33 1 8 33 1 40 9 -1 40 10 -2 11 41 1 44 12 -2 48 13 -1 49 14 -1 15 34 2 16 22 1 36 17 -2 18 37 1 19 41 1 20 24 1 20 35 2 21 33 2 21 34 1 22 41 1 23 25 1 23 38 1 24 45 1 25 48 1 26 27 1 26 44 1 27 47 1 28 36 1 28 46 1 29 42 1 29 43 1 39 30 -2 31 34 1 38 31 -1 32 39 1 32 42 1 35 44 1 35 49 1 36 49 1 37 41 1 37 42 1 38 40 1 39 43 1 40 46 1 43 45 1 44 45 1 46 48 1 47 48 1 47 49 1', 'C36H58O8', 618.42, 'C', 'tt05_10569_23', 4634, '', '', '1', 47, NULL, NULL),
(18432, '', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@@:20]5([C@:17]1([H])[CH2:16][CH:15]=[C:14]3[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[CH2:6][C@@H:7](O)[C@@:8]34[CH3:30])[CH2:22][C@@H:23](O)[C@@H:24]([C:25]([CH3:26])([CH3:27])O)O[C@@H:21]5O[CH3:21001]', '[H][C@@]5([C@]1([H])CC=C3[C@@]1(C)CC[C@]4([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]2([H])C[C@@H](O)[C@@]34C)C[C@@H](O)[C@@H](C(C)(C)O)O[C@@H]5OC', '[H][C@@:33]5([C@:54]1([H])[CH2:34][CH:120]=[C:162]3[C@@:47]1([CH3:20])[CH2:33][CH2:17][C@:42]4([H])[C@@:38]2([CH3:15])[CH2:33][CH2:23][C@@H:78](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@:36]([CH3:28])([CH3:22])[C@:42]2([H])[CH2:24][C@@H:72](O)[C@@:44]34[CH3:28])[CH2:31][C@@H:66](O)[C@@H:72]([C:74]([CH3:25])([CH3:28])O)O[C@@H:100]5O[CH3:54]', '47 51 H 23.46 -11.11 H 21.99 -12.62 H 17.10 -16.85 H 18.42 -14.63 C:21001 19.53 -8.49 C:3301 9.75 -14.39 C:3004 8.55 -16.49 C:26 23.07 -5.31 C:27 25.39 -6.04 C:28 16.60 -17.84 C:29 15.04 -17.79 C:18 20.97 -10.74 C:19 17.10 -12.88 C:30 19.67 -12.88 O 12.17 -14.39 O 25.91 -8.43 O 20.86 -16.58 O 24.44 -5.01 C:15 22.29 -14.02 C:3002 10.96 -16.49 C:2 14.58 -14.34 C:16 23.13 -12.88 C:1 15.85 -13.58 C:12 19.67 -11.38 C:11 18.42 -12.15 C:22 24.11 -10.06 C:6 18.42 -16.55 O 20.44 -9.55 O 13.37 -16.49 O 22.24 -7.97 C:3003 9.75 -15.79 C:3001 12.17 -15.79 C:14 20.97 -13.58 C:23 24.54 -8.72 C:7 19.67 -15.84 C:3 14.58 -15.84 C:21 21.81 -9.29 C:24 23.61 -7.68 C:25 24.02 -6.36 C:4 15.85 -16.55 C:20 22.75 -10.35 C:13 20.97 -12.15 C:17 22.29 -11.70 C:5 17.10 -15.84 C:9 18.42 -13.58 C:10 17.10 -14.34 C:8 19.67 -14.34 41 1 -2 43 2 -1 44 3 -2 45 4 -2 5 28 1 6 31 1 7 31 1 8 39 1 9 39 1 40 10 -2 40 11 -1 42 12 -2 46 13 -1 47 14 -1 15 32 2 34 16 -2 35 17 -2 18 39 1 19 22 1 19 33 2 20 31 2 20 32 1 21 23 1 21 36 1 22 43 1 23 46 1 24 25 1 24 42 1 25 45 1 26 34 1 26 41 1 27 35 1 27 44 1 37 28 -1 29 32 1 36 29 -2 30 37 1 30 38 1 33 42 1 33 47 1 34 38 1 35 47 1 36 40 1 37 41 1 38 39 -2 40 44 1 41 43 1 42 43 1 44 46 1 45 46 1 45 47 1', '47 51 H 23.46 -11.11 H 21.99 -12.62 H 17.10 -16.85 H 18.42 -14.63 C 19.53 -8.49 C 9.75 -14.39 C 8.55 -16.49 C 23.07 -5.31 C 25.39 -6.04 C 16.60 -17.84 C 15.04 -17.79 C 20.97 -10.74 C 17.10 -12.88 C 19.67 -12.88 O 12.17 -14.39 O 25.91 -8.43 O 20.86 -16.58 O 24.44 -5.01 C 22.29 -14.02 C 10.96 -16.49 C 14.58 -14.34 C 23.13 -12.88 C 15.85 -13.58 C 19.67 -11.38 C 18.42 -12.15 C 24.11 -10.06 C 18.42 -16.55 O 20.44 -9.55 O 13.37 -16.49 O 22.24 -7.97 C 9.75 -15.79 C 12.17 -15.79 C 20.97 -13.58 C 24.54 -8.72 C 19.67 -15.84 C 14.58 -15.84 C 21.81 -9.29 C 23.61 -7.68 C 24.02 -6.36 C 15.85 -16.55 C 22.75 -10.35 C 20.97 -12.15 C 22.29 -11.70 C 17.10 -15.84 C 18.42 -13.58 C 17.10 -14.34 C 19.67 -14.34 41 1 -2 43 2 -1 44 3 -2 45 4 -2 5 28 1 6 31 1 7 31 1 8 39 1 9 39 1 40 10 -2 40 11 -1 42 12 -2 46 13 -1 47 14 -1 15 32 2 34 16 -2 35 17 -2 18 39 1 19 22 1 19 33 2 20 31 2 20 32 1 21 23 1 21 36 1 22 43 1 23 46 1 24 25 1 24 42 1 25 45 1 26 34 1 26 41 1 27 35 1 27 44 1 37 28 -1 29 32 1 36 29 -2 30 37 1 30 38 1 33 42 1 33 47 1 34 38 1 35 47 1 36 40 1 37 41 1 38 39 -2 40 44 1 41 43 1 42 43 1 44 46 1 45 46 1 45 47 1', '47 51 H 23.46 -11.11 H 21.99 -12.62 H 17.10 -16.85 H 18.42 -14.63 C:54 19.53 -8.49 C:20 9.75 -14.39 C:27 8.55 -16.49 C:25 23.07 -5.31 C:28 25.39 -6.04 C:28 16.60 -17.84 C:22 15.04 -17.79 C:20 20.97 -10.74 C:15 17.10 -12.88 C:28 19.67 -12.88 O 12.17 -14.39 O 25.91 -8.43 O 20.86 -16.58 O 24.44 -5.01 C:120 22.29 -14.02 C:117 10.96 -16.49 C:23 14.58 -14.34 C:34 23.13 -12.88 C:33 15.85 -13.58 C:33 19.67 -11.38 C:17 18.42 -12.15 C:31 24.11 -10.06 C:24 18.42 -16.55 O 20.44 -9.55 O 13.37 -16.49 O 22.24 -7.97 C:156 9.75 -15.79 C:167 12.17 -15.79 C:162 20.97 -13.58 C:66 24.54 -8.72 C:72 19.67 -15.84 C:78 14.58 -15.84 C:100 21.81 -9.29 C:72 23.61 -7.68 C:74 24.02 -6.36 C:36 15.85 -16.55 C:33 22.75 -10.35 C:47 20.97 -12.15 C:54 22.29 -11.70 C:42 17.10 -15.84 C:42 18.42 -13.58 C:38 17.10 -14.34 C:44 19.67 -14.34 41 1 -2 43 2 -1 44 3 -2 45 4 -2 5 28 1 6 31 1 7 31 1 8 39 1 9 39 1 40 10 -2 40 11 -1 42 12 -2 46 13 -1 47 14 -1 15 32 2 34 16 -2 35 17 -2 18 39 1 19 22 1 19 33 2 20 31 2 20 32 1 21 23 1 21 36 1 22 43 1 23 46 1 24 25 1 24 42 1 25 45 1 26 34 1 26 41 1 27 35 1 27 44 1 37 28 -1 29 32 1 36 29 -2 30 37 1 30 38 1 33 42 1 33 47 1 34 38 1 35 47 1 36 40 1 37 41 1 38 39 -2 40 44 1 41 43 1 42 43 1 44 46 1 45 46 1 45 47 1', 'C36H58O7', 602.413, 'C', 'tt05_10569_1a', 4634, '', '', '1', 47, NULL, NULL),
(18433, '', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@@:20]5([C@:17]1([H])[CH2:16][CH:15]=[C:14]3[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[CH2:6][C@@H:7](O)[C@@:8]34[CH3:30])[CH2:22][C@@H:23](O)[C@@H:24]([C:25]([CH3:26])([CH3:27])O)O[C@@H:21]5O[CH3:21001]', '[H][C@@]5([C@]1([H])CC=C3[C@@]1(C)CC[C@]4([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]2([H])C[C@@H](O)[C@@]34C)C[C@@H](O)[C@@H](C(C)(C)O)O[C@@H]5OC', '[H][C@@:34]5([C@:55]1([H])[CH2:34][CH:119]=[C:163]3[C@@:47]1([CH3:20])[CH2:33][CH2:17][C@:42]4([H])[C@@:38]2([CH3:16])[CH2:34][CH2:23][C@@H:77](O[C:166](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@:37]([CH3:28])([CH3:22])[C@:42]2([H])[CH2:25][C@@H:73](O)[C@@:45]34[CH3:28])[CH2:30][C@@H:66](O)[C@@H:73]([C:73]([CH3:27])([CH3:28])O)O[C@@H:101]5O[CH3:54]', '47 51 H 23.46 -11.11 H 21.99 -12.62 H 17.10 -16.85 H 18.42 -14.63 C:21001 19.53 -8.49 C:3301 9.75 -14.39 C:3004 8.55 -16.49 C:26 23.07 -5.31 C:27 25.39 -6.04 C:28 16.60 -17.84 C:29 15.04 -17.79 C:18 20.97 -10.74 C:19 17.10 -12.88 C:30 19.67 -12.88 O 12.17 -14.39 O 25.91 -8.43 O 20.86 -16.58 O 24.44 -5.01 C:15 22.29 -14.02 C:3002 10.96 -16.49 C:2 14.58 -14.34 C:16 23.13 -12.88 C:1 15.85 -13.58 C:12 19.67 -11.38 C:11 18.42 -12.15 C:22 24.11 -10.06 C:6 18.42 -16.55 O 20.44 -9.55 O 13.37 -16.49 O 22.24 -7.97 C:3003 9.75 -15.79 C:3001 12.17 -15.79 C:14 20.97 -13.58 C:23 24.54 -8.72 C:7 19.67 -15.84 C:3 14.58 -15.84 C:21 21.81 -9.29 C:24 23.61 -7.68 C:25 24.02 -6.36 C:4 15.85 -16.55 C:20 22.75 -10.35 C:13 20.97 -12.15 C:17 22.29 -11.70 C:5 17.10 -15.84 C:9 18.42 -13.58 C:10 17.10 -14.34 C:8 19.67 -14.34 41 1 -2 43 2 -1 44 3 -2 45 4 -2 5 28 1 6 31 1 7 31 1 8 39 1 9 39 1 40 10 -2 40 11 -1 42 12 -2 46 13 -1 47 14 -1 15 32 2 34 16 -2 35 17 -2 18 39 1 19 22 1 19 33 2 20 31 2 20 32 1 21 23 1 21 36 1 22 43 1 23 46 1 24 25 1 24 42 1 25 45 1 26 34 1 26 41 1 27 35 1 27 44 1 37 28 -1 29 32 1 36 29 -2 30 37 1 30 38 1 33 42 1 33 47 1 34 38 1 35 47 1 36 40 1 37 41 1 38 39 -2 40 44 1 41 43 1 42 43 1 44 46 1 45 46 1 45 47 1', '47 51 H 23.46 -11.11 H 21.99 -12.62 H 17.10 -16.85 H 18.42 -14.63 C 19.53 -8.49 C 9.75 -14.39 C 8.55 -16.49 C 23.07 -5.31 C 25.39 -6.04 C 16.60 -17.84 C 15.04 -17.79 C 20.97 -10.74 C 17.10 -12.88 C 19.67 -12.88 O 12.17 -14.39 O 25.91 -8.43 O 20.86 -16.58 O 24.44 -5.01 C 22.29 -14.02 C 10.96 -16.49 C 14.58 -14.34 C 23.13 -12.88 C 15.85 -13.58 C 19.67 -11.38 C 18.42 -12.15 C 24.11 -10.06 C 18.42 -16.55 O 20.44 -9.55 O 13.37 -16.49 O 22.24 -7.97 C 9.75 -15.79 C 12.17 -15.79 C 20.97 -13.58 C 24.54 -8.72 C 19.67 -15.84 C 14.58 -15.84 C 21.81 -9.29 C 23.61 -7.68 C 24.02 -6.36 C 15.85 -16.55 C 22.75 -10.35 C 20.97 -12.15 C 22.29 -11.70 C 17.10 -15.84 C 18.42 -13.58 C 17.10 -14.34 C 19.67 -14.34 41 1 -2 43 2 -1 44 3 -2 45 4 -2 5 28 1 6 31 1 7 31 1 8 39 1 9 39 1 40 10 -2 40 11 -1 42 12 -2 46 13 -1 47 14 -1 15 32 2 34 16 -2 35 17 -2 18 39 1 19 22 1 19 33 2 20 31 2 20 32 1 21 23 1 21 36 1 22 43 1 23 46 1 24 25 1 24 42 1 25 45 1 26 34 1 26 41 1 27 35 1 27 44 1 37 28 -1 29 32 1 36 29 -2 30 37 1 30 38 1 33 42 1 33 47 1 34 38 1 35 47 1 36 40 1 37 41 1 38 39 -2 40 44 1 41 43 1 42 43 1 44 46 1 45 46 1 45 47 1', '47 51 H 23.46 -11.11 H 21.99 -12.62 H 17.10 -16.85 H 18.42 -14.63 C:54 19.53 -8.49 C:20 9.75 -14.39 C:27 8.55 -16.49 C:27 23.07 -5.31 C:28 25.39 -6.04 C:28 16.60 -17.84 C:22 15.04 -17.79 C:20 20.97 -10.74 C:16 17.10 -12.88 C:28 19.67 -12.88 O 12.17 -14.39 O 25.91 -8.43 O 20.86 -16.58 O 24.44 -5.01 C:119 22.29 -14.02 C:117 10.96 -16.49 C:23 14.58 -14.34 C:34 23.13 -12.88 C:34 15.85 -13.58 C:33 19.67 -11.38 C:17 18.42 -12.15 C:30 24.11 -10.06 C:25 18.42 -16.55 O 20.44 -9.55 O 13.37 -16.49 O 22.24 -7.97 C:156 9.75 -15.79 C:166 12.17 -15.79 C:163 20.97 -13.58 C:66 24.54 -8.72 C:73 19.67 -15.84 C:77 14.58 -15.84 C:101 21.81 -9.29 C:73 23.61 -7.68 C:73 24.02 -6.36 C:37 15.85 -16.55 C:34 22.75 -10.35 C:47 20.97 -12.15 C:55 22.29 -11.70 C:42 17.10 -15.84 C:42 18.42 -13.58 C:38 17.10 -14.34 C:45 19.67 -14.34 41 1 -2 43 2 -1 44 3 -2 45 4 -2 5 28 1 6 31 1 7 31 1 8 39 1 9 39 1 40 10 -2 40 11 -1 42 12 -2 46 13 -1 47 14 -1 15 32 2 34 16 -2 35 17 -2 18 39 1 19 22 1 19 33 2 20 31 2 20 32 1 21 23 1 21 36 1 22 43 1 23 46 1 24 25 1 24 42 1 25 45 1 26 34 1 26 41 1 27 35 1 27 44 1 37 28 -1 29 32 1 36 29 -2 30 37 1 30 38 1 33 42 1 33 47 1 34 38 1 35 47 1 36 40 1 37 41 1 38 39 -2 40 44 1 41 43 1 42 43 1 44 46 1 45 46 1 45 47 1', 'C36H58O7', 602.413, 'P', 'tt05_10569_1a', 4634, '', '', '1', 47, NULL, NULL),
(18434, '', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@@:20]5([C@:17]1([H])[CH2:16][CH:15]=[C:14]3[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3004])[CH3:3301])[C@@:4]([CH3:29])([CH3:28])[C@:5]2([H])[CH2:6][C@@H:7](O)[C@@:8]34[CH3:30])[CH2:22][C@@H:23](O)[C@@H:24]([C:25]([CH3:27])([CH3:26])O[CH3:25001])O[C@@H:21]5O[CH3:21001]', '[H][C@@]5([C@]1([H])CC=C3[C@@]1(C)CC[C@]4([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)[C@@](C)(C)[C@]2([H])C[C@@H](O)[C@@]34C)C[C@@H](O)[C@@H](C(C)(C)OC)O[C@@H]5OC', '[H][C@@:33]5([C@:54]1([H])[CH2:34][CH:120]=[C:162]3[C@@:47]1([CH3:20])[CH2:33][CH2:17][C@:42]4([H])[C@@:38]2([CH3:15])[CH2:33][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:27])[CH3:20])[C@@:36]([CH3:22])([CH3:28])[C@:42]2([H])[CH2:24][C@@H:72](O)[C@@:44]34[CH3:28])[CH2:32][C@@H:65](O)[C@@H:74]([C:79]([CH3:22])([CH3:22])O[CH3:50])O[C@@H:101]5O[CH3:54]', '48 52 H 23.46 -11.28 H 21.99 -12.79 H 17.10 -17.02 H 18.42 -14.80 C:21001 19.53 -8.66 C:25001 25.80 -4.87 C:3004 8.55 -16.66 C:3301 9.75 -14.56 C:27 25.39 -6.21 C:26 23.07 -5.48 C:29 15.04 -17.96 C:28 16.60 -18.01 C:18 20.97 -10.91 C:19 17.10 -13.05 C:30 19.67 -13.05 O 12.17 -14.56 O 25.91 -8.60 O 20.86 -16.75 C:15 22.29 -14.19 C:3002 10.96 -16.66 C:2 14.58 -14.51 C:16 23.13 -13.05 C:1 15.85 -13.75 C:12 19.67 -11.55 C:11 18.42 -12.32 C:22 24.11 -10.23 C:6 18.42 -16.72 O 20.44 -9.72 O 24.44 -5.18 O 13.37 -16.66 O 22.24 -8.14 C:3003 9.75 -15.96 C:3001 12.17 -15.96 C:14 20.97 -13.75 C:23 24.54 -8.89 C:7 19.67 -16.01 C:3 14.58 -16.01 C:21 21.81 -9.46 C:24 23.61 -7.85 C:25 24.02 -6.53 C:4 15.85 -16.72 C:20 22.75 -10.52 C:13 20.97 -12.32 C:17 22.29 -11.87 C:5 17.10 -16.01 C:9 18.42 -13.75 C:10 17.10 -14.51 C:8 19.67 -14.51 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 28 1 6 29 1 7 32 1 8 32 1 9 40 1 10 40 1 41 11 -1 41 12 -2 43 13 -2 47 14 -1 48 15 -1 16 33 2 35 17 -2 36 18 -2 19 22 1 19 34 2 20 32 2 20 33 1 21 23 1 21 37 1 22 44 1 23 47 1 24 25 1 24 43 1 25 46 1 26 35 1 26 42 1 27 36 1 27 45 1 38 28 -1 29 40 1 30 33 1 37 30 -2 31 38 1 31 39 1 34 43 1 34 48 1 35 39 1 36 48 1 37 41 1 38 42 1 39 40 -2 41 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', '48 52 H 23.46 -11.28 H 21.99 -12.79 H 17.10 -17.02 H 18.42 -14.80 C 19.53 -8.66 C 25.80 -4.87 C 8.55 -16.66 C 9.75 -14.56 C 25.39 -6.21 C 23.07 -5.48 C 15.04 -17.96 C 16.60 -18.01 C 20.97 -10.91 C 17.10 -13.05 C 19.67 -13.05 O 12.17 -14.56 O 25.91 -8.60 O 20.86 -16.75 C 22.29 -14.19 C 10.96 -16.66 C 14.58 -14.51 C 23.13 -13.05 C 15.85 -13.75 C 19.67 -11.55 C 18.42 -12.32 C 24.11 -10.23 C 18.42 -16.72 O 20.44 -9.72 O 24.44 -5.18 O 13.37 -16.66 O 22.24 -8.14 C 9.75 -15.96 C 12.17 -15.96 C 20.97 -13.75 C 24.54 -8.89 C 19.67 -16.01 C 14.58 -16.01 C 21.81 -9.46 C 23.61 -7.85 C 24.02 -6.53 C 15.85 -16.72 C 22.75 -10.52 C 20.97 -12.32 C 22.29 -11.87 C 17.10 -16.01 C 18.42 -13.75 C 17.10 -14.51 C 19.67 -14.51 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 28 1 6 29 1 7 32 1 8 32 1 9 40 1 10 40 1 41 11 -1 41 12 -2 43 13 -2 47 14 -1 48 15 -1 16 33 2 35 17 -2 36 18 -2 19 22 1 19 34 2 20 32 2 20 33 1 21 23 1 21 37 1 22 44 1 23 47 1 24 25 1 24 43 1 25 46 1 26 35 1 26 42 1 27 36 1 27 45 1 38 28 -1 29 40 1 30 33 1 37 30 -2 31 38 1 31 39 1 34 43 1 34 48 1 35 39 1 36 48 1 37 41 1 38 42 1 39 40 -2 41 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', '48 52 H 23.46 -11.28 H 21.99 -12.79 H 17.10 -17.02 H 18.42 -14.80 C:54 19.53 -8.66 C:50 25.80 -4.87 C:27 8.55 -16.66 C:20 9.75 -14.56 C:22 25.39 -6.21 C:22 23.07 -5.48 C:22 15.04 -17.96 C:28 16.60 -18.01 C:20 20.97 -10.91 C:15 17.10 -13.05 C:28 19.67 -13.05 O 12.17 -14.56 O 25.91 -8.60 O 20.86 -16.75 C:120 22.29 -14.19 C:117 10.96 -16.66 C:23 14.58 -14.51 C:34 23.13 -13.05 C:33 15.85 -13.75 C:33 19.67 -11.55 C:17 18.42 -12.32 C:32 24.11 -10.23 C:24 18.42 -16.72 O 20.44 -9.72 O 24.44 -5.18 O 13.37 -16.66 O 22.24 -8.14 C:156 9.75 -15.96 C:167 12.17 -15.96 C:162 20.97 -13.75 C:65 24.54 -8.89 C:72 19.67 -16.01 C:77 14.58 -16.01 C:101 21.81 -9.46 C:74 23.61 -7.85 C:79 24.02 -6.53 C:36 15.85 -16.72 C:33 22.75 -10.52 C:47 20.97 -12.32 C:54 22.29 -11.87 C:42 17.10 -16.01 C:42 18.42 -13.75 C:38 17.10 -14.51 C:44 19.67 -14.51 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 28 1 6 29 1 7 32 1 8 32 1 9 40 1 10 40 1 41 11 -1 41 12 -2 43 13 -2 47 14 -1 48 15 -1 16 33 2 35 17 -2 36 18 -2 19 22 1 19 34 2 20 32 2 20 33 1 21 23 1 21 37 1 22 44 1 23 47 1 24 25 1 24 43 1 25 46 1 26 35 1 26 42 1 27 36 1 27 45 1 38 28 -1 29 40 1 30 33 1 37 30 -2 31 38 1 31 39 1 34 43 1 34 48 1 35 39 1 36 48 1 37 41 1 38 42 1 39 40 -2 41 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', 'C37H60O7', 616.423, 'C', 'tt05_10569_7a', 4634, '', '', '1', 47, NULL, NULL),
(18435, '', '', 'Terpenoids', 'Triterpenoids', 'Apotirucallanes', '[H][C@@:20]5([C@:17]1([H])[CH2:16][CH:15]=[C:14]3[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH:3002]=[C:3003]([CH3:3301])[CH3:3004])[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[CH2:6][C@@H:7](O)[C@@:8]34[CH3:30])[CH2:22][C@@H:23](O)[C@@H:24]([C:25]([CH3:27])(O)[CH2:26]O)O[C@@H:21]5O[CH3:21001]', '[H][C@@]5([C@]1([H])CC=C3[C@@]1(C)CC[C@]4([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)[C@](C)(C)[C@]2([H])C[C@@H](O)[C@@]34C)C[C@@H](O)[C@@H](C(C)(O)CO)O[C@@H]5OC', '[H][C@@:34]5([C@:54]1([H])[CH2:34][CH:120]=[C:162]3[C@@:47]1([CH3:20])[CH2:33][CH2:17][C@:42]4([H])[C@@:38]2([CH3:15])[CH2:33][CH2:23][C@@H:77](O[C:167](=O)[CH:117]=[C:156]([CH3:20])[CH3:27])[C@:36]([CH3:28])([CH3:22])[C@:42]2([H])[CH2:24][C@@H:72](O)[C@@:44]34[CH3:28])[CH2:32][C@@H:66](O)[C@@H:72]([C:75]([CH3:23])(O)[CH2:67]O)O[C@@H:100]5O[CH3:55]', '48 52 H 23.46 -11.61 H 21.99 -13.12 H 17.10 -17.35 H 18.42 -15.13 C:21001 19.53 -9.00 C:3301 9.75 -14.89 C:3004 8.55 -16.99 C:28 16.60 -18.34 C:29 15.04 -18.29 C:27 25.39 -6.55 C:18 20.97 -11.24 C:19 17.10 -13.38 C:30 19.67 -13.38 O 12.17 -14.89 O 23.50 -4.49 O 25.91 -8.94 O 20.86 -17.08 O 24.44 -5.52 C:15 22.29 -14.52 C:3002 10.96 -16.99 C:26 23.07 -5.82 C:2 14.58 -14.84 C:16 23.13 -13.38 C:1 15.85 -14.08 C:12 19.67 -11.88 C:11 18.42 -12.65 C:22 24.11 -10.57 C:6 18.42 -17.05 O 20.44 -10.06 O 13.37 -16.99 O 22.24 -8.48 C:3003 9.75 -16.29 C:3001 12.17 -16.29 C:14 20.97 -14.08 C:23 24.54 -9.23 C:7 19.67 -16.34 C:3 14.58 -16.34 C:21 21.81 -9.80 C:24 23.61 -8.19 C:4 15.85 -17.05 C:25 24.02 -6.87 C:20 22.75 -10.86 C:13 20.97 -12.65 C:17 22.29 -12.20 C:5 17.10 -16.34 C:9 18.42 -14.08 C:10 17.10 -14.84 C:8 19.67 -14.84 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 29 1 6 32 1 7 32 1 40 8 -2 40 9 -1 10 41 1 43 11 -2 47 12 -1 48 13 -1 14 33 2 15 21 1 35 16 -2 36 17 -2 18 41 1 19 23 1 19 34 2 20 32 2 20 33 1 21 41 1 22 24 1 22 37 1 23 44 1 24 47 1 25 26 1 25 43 1 26 46 1 27 35 1 27 42 1 28 36 1 28 45 1 38 29 -1 30 33 1 37 30 -2 31 38 1 31 39 1 34 43 1 34 48 1 35 39 1 36 48 1 37 40 1 38 42 1 39 41 -2 40 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', '48 52 H 23.46 -11.61 H 21.99 -13.12 H 17.10 -17.35 H 18.42 -15.13 C 19.53 -9.00 C 9.75 -14.89 C 8.55 -16.99 C 16.60 -18.34 C 15.04 -18.29 C 25.39 -6.55 C 20.97 -11.24 C 17.10 -13.38 C 19.67 -13.38 O 12.17 -14.89 O 23.50 -4.49 O 25.91 -8.94 O 20.86 -17.08 O 24.44 -5.52 C 22.29 -14.52 C 10.96 -16.99 C 23.07 -5.82 C 14.58 -14.84 C 23.13 -13.38 C 15.85 -14.08 C 19.67 -11.88 C 18.42 -12.65 C 24.11 -10.57 C 18.42 -17.05 O 20.44 -10.06 O 13.37 -16.99 O 22.24 -8.48 C 9.75 -16.29 C 12.17 -16.29 C 20.97 -14.08 C 24.54 -9.23 C 19.67 -16.34 C 14.58 -16.34 C 21.81 -9.80 C 23.61 -8.19 C 15.85 -17.05 C 24.02 -6.87 C 22.75 -10.86 C 20.97 -12.65 C 22.29 -12.20 C 17.10 -16.34 C 18.42 -14.08 C 17.10 -14.84 C 19.67 -14.84 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 29 1 6 32 1 7 32 1 40 8 -2 40 9 -1 10 41 1 43 11 -2 47 12 -1 48 13 -1 14 33 2 15 21 1 35 16 -2 36 17 -2 18 41 1 19 23 1 19 34 2 20 32 2 20 33 1 21 41 1 22 24 1 22 37 1 23 44 1 24 47 1 25 26 1 25 43 1 26 46 1 27 35 1 27 42 1 28 36 1 28 45 1 38 29 -1 30 33 1 37 30 -2 31 38 1 31 39 1 34 43 1 34 48 1 35 39 1 36 48 1 37 40 1 38 42 1 39 41 -2 40 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', '48 52 H 23.46 -11.61 H 21.99 -13.12 H 17.10 -17.35 H 18.42 -15.13 C:55 19.53 -9.00 C:20 9.75 -14.89 C:27 8.55 -16.99 C:28 16.60 -18.34 C:22 15.04 -18.29 C:23 25.39 -6.55 C:20 20.97 -11.24 C:15 17.10 -13.38 C:28 19.67 -13.38 O 12.17 -14.89 O 23.50 -4.49 O 25.91 -8.94 O 20.86 -17.08 O 24.44 -5.52 C:120 22.29 -14.52 C:117 10.96 -16.99 C:67 23.07 -5.82 C:23 14.58 -14.84 C:34 23.13 -13.38 C:33 15.85 -14.08 C:33 19.67 -11.88 C:17 18.42 -12.65 C:32 24.11 -10.57 C:24 18.42 -17.05 O 20.44 -10.06 O 13.37 -16.99 O 22.24 -8.48 C:156 9.75 -16.29 C:167 12.17 -16.29 C:162 20.97 -14.08 C:66 24.54 -9.23 C:72 19.67 -16.34 C:77 14.58 -16.34 C:100 21.81 -9.80 C:72 23.61 -8.19 C:36 15.85 -17.05 C:75 24.02 -6.87 C:34 22.75 -10.86 C:47 20.97 -12.65 C:54 22.29 -12.20 C:42 17.10 -16.34 C:42 18.42 -14.08 C:38 17.10 -14.84 C:44 19.67 -14.84 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 29 1 6 32 1 7 32 1 40 8 -2 40 9 -1 10 41 1 43 11 -2 47 12 -1 48 13 -1 14 33 2 15 21 1 35 16 -2 36 17 -2 18 41 1 19 23 1 19 34 2 20 32 2 20 33 1 21 41 1 22 24 1 22 37 1 23 44 1 24 47 1 25 26 1 25 43 1 26 46 1 27 35 1 27 42 1 28 36 1 28 45 1 38 29 -1 30 33 1 37 30 -2 31 38 1 31 39 1 34 43 1 34 48 1 35 39 1 36 48 1 37 40 1 38 42 1 39 41 -2 40 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', 'C36H58O8', 618.412, 'C', 'tt05_10569_10a', 4634, '', '', '1', 47, NULL, NULL),
(18436, 'Aglaiaglabretol A', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:20]6([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[CH2:21]O[C@@H:24]([C:25]([CH3:27])([CH3:26])O)[C@H:23](O)[CH2:22]6', '[H][C@]6([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CCC(=O)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)CO[C@@H](C(C)(C)O)[C@H](O)C6', '[H][C@:40]6([C@:46]1([H])[CH2:28][CH2:26][C@:39]25[CH2:14][C@:29]12[CH2:28][CH2:17][C@:43]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:34][C:218](=O)[C@@:47]([CH3:21])([CH3:27])[C@:45]3([H])[CH2:25][C@@H:74](O)[C@:37]45[CH3:20])[CH2:71]O[C@@H:87]([C:74]([CH3:24])([CH3:29])O)[C@H:65](O)[CH2:36]6', '39 44 H 21.13 -11.12 H 19.33 -11.12 H 16.02 -14.72 H 14.67 -16.97 C:27 23.10 -6.00 C:26 20.75 -5.28 C:29 12.58 -17.93 C:28 14.17 -17.93 C:19 14.67 -12.95 C:30 17.31 -12.95 O 10.93 -16.69 O 23.60 -8.44 O 18.50 -16.69 O 22.14 -4.96 C:2 12.12 -14.43 C:1 13.40 -13.66 C:16 20.81 -12.95 C:11 16.02 -12.21 C:12 17.31 -11.44 C:15 19.95 -14.11 C:21 19.47 -9.32 C:22 21.81 -10.10 C:6 16.02 -16.69 C:18 19.41 -12.95 O 19.95 -7.99 C:3 12.12 -15.95 C:23 22.23 -8.74 C:7 17.31 -15.95 C:24 21.28 -7.68 C:25 21.72 -6.33 C:4 13.40 -16.69 C:20 20.41 -10.40 C:17 19.95 -11.76 C:9 16.02 -13.66 C:5 14.67 -15.95 C:10 14.67 -14.43 C:8 17.31 -14.43 C:13 18.62 -12.21 C:14 18.62 -13.66 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 30 1 6 30 1 31 7 -1 31 8 -2 36 9 -1 37 10 -1 11 26 2 27 12 -2 28 13 -2 14 30 1 15 16 1 15 26 1 16 36 1 17 20 1 17 33 1 18 19 1 18 34 1 19 38 1 20 39 1 21 25 1 21 32 1 22 27 1 22 32 1 23 28 1 23 35 1 38 24 -2 39 24 -2 25 29 1 26 31 1 27 29 1 28 37 1 29 30 -1 31 35 1 32 33 1 33 38 1 34 36 1 34 37 1 35 36 1 37 39 1 38 39 1', '39 44 H 21.13 -11.12 H 19.33 -11.12 H 16.02 -14.72 H 14.67 -16.97 C 23.10 -6.00 C 20.75 -5.28 C 12.58 -17.93 C 14.17 -17.93 C 14.67 -12.95 C 17.31 -12.95 O 10.93 -16.69 O 23.60 -8.44 O 18.50 -16.69 O 22.14 -4.96 C 12.12 -14.43 C 13.40 -13.66 C 20.81 -12.95 C 16.02 -12.21 C 17.31 -11.44 C 19.95 -14.11 C 19.47 -9.32 C 21.81 -10.10 C 16.02 -16.69 C 19.41 -12.95 O 19.95 -7.99 C 12.12 -15.95 C 22.23 -8.74 C 17.31 -15.95 C 21.28 -7.68 C 21.72 -6.33 C 13.40 -16.69 C 20.41 -10.40 C 19.95 -11.76 C 16.02 -13.66 C 14.67 -15.95 C 14.67 -14.43 C 17.31 -14.43 C 18.62 -12.21 C 18.62 -13.66 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 30 1 6 30 1 31 7 -1 31 8 -2 36 9 -1 37 10 -1 11 26 2 27 12 -2 28 13 -2 14 30 1 15 16 1 15 26 1 16 36 1 17 20 1 17 33 1 18 19 1 18 34 1 19 38 1 20 39 1 21 25 1 21 32 1 22 27 1 22 32 1 23 28 1 23 35 1 38 24 -2 39 24 -2 25 29 1 26 31 1 27 29 1 28 37 1 29 30 -1 31 35 1 32 33 1 33 38 1 34 36 1 34 37 1 35 36 1 37 39 1 38 39 1', '39 44 H 21.13 -11.12 H 19.33 -11.12 H 16.02 -14.72 H 14.67 -16.97 C:24 23.10 -6.00 C:29 20.75 -5.28 C:21 12.58 -17.93 C:27 14.17 -17.93 C:16 14.67 -12.95 C:20 17.31 -12.95 O 10.93 -16.69 O 23.60 -8.44 O 18.50 -16.69 O 22.14 -4.96 C:34 12.12 -14.43 C:39 13.40 -13.66 C:28 20.81 -12.95 C:17 16.02 -12.21 C:28 17.31 -11.44 C:26 19.95 -14.11 C:71 19.47 -9.32 C:36 21.81 -10.10 C:25 16.02 -16.69 C:14 19.41 -12.95 O 19.95 -7.99 C:218 12.12 -15.95 C:65 22.23 -8.74 C:74 17.31 -15.95 C:87 21.28 -7.68 C:74 21.72 -6.33 C:47 13.40 -16.69 C:40 20.41 -10.40 C:46 19.95 -11.76 C:43 16.02 -13.66 C:45 14.67 -15.95 C:37 14.67 -14.43 C:37 17.31 -14.43 C:29 18.62 -12.21 C:39 18.62 -13.66 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 30 1 6 30 1 31 7 -1 31 8 -2 36 9 -1 37 10 -1 11 26 2 27 12 -2 28 13 -2 14 30 1 15 16 1 15 26 1 16 36 1 17 20 1 17 33 1 18 19 1 18 34 1 19 38 1 20 39 1 21 25 1 21 32 1 22 27 1 22 32 1 23 28 1 23 35 1 38 24 -2 39 24 -2 25 29 1 26 31 1 27 29 1 28 37 1 29 30 -1 31 35 1 32 33 1 33 38 1 34 36 1 34 37 1 35 36 1 37 39 1 38 39 1', 'C30H48O5', 488.35, 'C', 'bmc06_960_1', 4635, '', '', '1', 47, NULL, NULL),
(18437, 'Aglaiaglabretol A', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:20]6([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[CH2:21]O[C@@H:24]([C:25]([CH3:27])([CH3:26])O)[C@H:23](O)[CH2:22]6', '[H][C@]6([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CCC(=O)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)CO[C@@H](C(C)(C)O)[C@H](O)C6', '[H][C@:41]6([C@:47]1([H])[CH2:29][CH2:26][C@:39]25[CH2:15][C@:28]12[CH2:29][CH2:18][C@:43]4([H])[C@@:37]3([CH3:16])[CH2:40][CH2:34][C:217](=O)[C@@:47]([CH3:21])([CH3:27])[C@:46]3([H])[CH2:27][C@@H:74](O)[C@:38]45[CH3:20])[CH2:71]O[C@@H:88]([C:74]([CH3:29])([CH3:25])O)[C@H:65](O)[CH2:38]6', '39 44 H 21.13 -11.12 H 19.33 -11.12 H 16.02 -14.72 H 14.67 -16.97 C:27 23.10 -6.00 C:26 20.75 -5.28 C:29 12.58 -17.93 C:28 14.17 -17.93 C:19 14.67 -12.95 C:30 17.31 -12.95 O 10.93 -16.69 O 23.60 -8.44 O 18.50 -16.69 O 22.14 -4.96 C:2 12.12 -14.43 C:1 13.40 -13.66 C:16 20.81 -12.95 C:11 16.02 -12.21 C:12 17.31 -11.44 C:15 19.95 -14.11 C:21 19.47 -9.32 C:22 21.81 -10.10 C:6 16.02 -16.69 C:18 19.41 -12.95 O 19.95 -7.99 C:3 12.12 -15.95 C:23 22.23 -8.74 C:7 17.31 -15.95 C:24 21.28 -7.68 C:25 21.72 -6.33 C:4 13.40 -16.69 C:20 20.41 -10.40 C:17 19.95 -11.76 C:9 16.02 -13.66 C:5 14.67 -15.95 C:10 14.67 -14.43 C:8 17.31 -14.43 C:13 18.62 -12.21 C:14 18.62 -13.66 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 30 1 6 30 1 31 7 -1 31 8 -2 36 9 -1 37 10 -1 11 26 2 27 12 -2 28 13 -2 14 30 1 15 16 1 15 26 1 16 36 1 17 20 1 17 33 1 18 19 1 18 34 1 19 38 1 20 39 1 21 25 1 21 32 1 22 27 1 22 32 1 23 28 1 23 35 1 38 24 -2 39 24 -2 25 29 1 26 31 1 27 29 1 28 37 1 29 30 -1 31 35 1 32 33 1 33 38 1 34 36 1 34 37 1 35 36 1 37 39 1 38 39 1', '39 44 H 21.13 -11.12 H 19.33 -11.12 H 16.02 -14.72 H 14.67 -16.97 C 23.10 -6.00 C 20.75 -5.28 C 12.58 -17.93 C 14.17 -17.93 C 14.67 -12.95 C 17.31 -12.95 O 10.93 -16.69 O 23.60 -8.44 O 18.50 -16.69 O 22.14 -4.96 C 12.12 -14.43 C 13.40 -13.66 C 20.81 -12.95 C 16.02 -12.21 C 17.31 -11.44 C 19.95 -14.11 C 19.47 -9.32 C 21.81 -10.10 C 16.02 -16.69 C 19.41 -12.95 O 19.95 -7.99 C 12.12 -15.95 C 22.23 -8.74 C 17.31 -15.95 C 21.28 -7.68 C 21.72 -6.33 C 13.40 -16.69 C 20.41 -10.40 C 19.95 -11.76 C 16.02 -13.66 C 14.67 -15.95 C 14.67 -14.43 C 17.31 -14.43 C 18.62 -12.21 C 18.62 -13.66 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 30 1 6 30 1 31 7 -1 31 8 -2 36 9 -1 37 10 -1 11 26 2 27 12 -2 28 13 -2 14 30 1 15 16 1 15 26 1 16 36 1 17 20 1 17 33 1 18 19 1 18 34 1 19 38 1 20 39 1 21 25 1 21 32 1 22 27 1 22 32 1 23 28 1 23 35 1 38 24 -2 39 24 -2 25 29 1 26 31 1 27 29 1 28 37 1 29 30 -1 31 35 1 32 33 1 33 38 1 34 36 1 34 37 1 35 36 1 37 39 1 38 39 1', '39 44 H 21.13 -11.12 H 19.33 -11.12 H 16.02 -14.72 H 14.67 -16.97 C:29 23.10 -6.00 C:25 20.75 -5.28 C:21 12.58 -17.93 C:27 14.17 -17.93 C:16 14.67 -12.95 C:20 17.31 -12.95 O 10.93 -16.69 O 23.60 -8.44 O 18.50 -16.69 O 22.14 -4.96 C:34 12.12 -14.43 C:40 13.40 -13.66 C:29 20.81 -12.95 C:18 16.02 -12.21 C:29 17.31 -11.44 C:26 19.95 -14.11 C:71 19.47 -9.32 C:38 21.81 -10.10 C:27 16.02 -16.69 C:15 19.41 -12.95 O 19.95 -7.99 C:217 12.12 -15.95 C:65 22.23 -8.74 C:74 17.31 -15.95 C:88 21.28 -7.68 C:74 21.72 -6.33 C:47 13.40 -16.69 C:41 20.41 -10.40 C:47 19.95 -11.76 C:43 16.02 -13.66 C:46 14.67 -15.95 C:37 14.67 -14.43 C:38 17.31 -14.43 C:28 18.62 -12.21 C:39 18.62 -13.66 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 30 1 6 30 1 31 7 -1 31 8 -2 36 9 -1 37 10 -1 11 26 2 27 12 -2 28 13 -2 14 30 1 15 16 1 15 26 1 16 36 1 17 20 1 17 33 1 18 19 1 18 34 1 19 38 1 20 39 1 21 25 1 21 32 1 22 27 1 22 32 1 23 28 1 23 35 1 38 24 -2 39 24 -2 25 29 1 26 31 1 27 29 1 28 37 1 29 30 -1 31 35 1 32 33 1 33 38 1 34 36 1 34 37 1 35 36 1 37 39 1 38 39 1', 'C30H48O5', 488.35, 'P', 'bmc06_960_1', 4635, '', '', '1', 47, NULL, NULL),
(18438, 'Aglaiaglabretol B', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]7([C@H:24]1O[C@@:25]1([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]2([H])[CH2:16][CH2:15][C@:14]36[CH2:18][C@:13]23[CH2:12][CH2:11][C@:9]5([H])[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[C:3002]([CH3:3201])=[CH:3003][CH3:3004])[C@:4]([CH3:28])([CH3:29])[C@:5]4([H])[CH2:6][C@@H:7](O)[C@:8]56[CH3:30])[C@@H:21](O)O7', '[H][C@]7([C@H]1O[C@@]1(C)C)C[C@@]([H])([C@]2([H])CC[C@]36C[C@]23CC[C@]5([H])[C@@]4(C)CC[C@H](OC(=O)C(C)=CC)[C@](C)(C)[C@]4([H])C[C@@H](O)[C@]56C)[C@@H](O)O7', '[H][C@:78]7([C@H:68]1O[C@@:58]1([CH3:25])[CH3:19])[CH2:31][C@@:49]([H])([C@:45]2([H])[CH2:26][CH2:25][C@:37]36[CH2:14][C@:29]23[CH2:28][CH2:16][C@:44]5([H])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:168](=O)[C:129]([CH3:12])=[CH:136][CH3:14])[C@:38]([CH3:28])([CH3:17])[C@:46]4([H])[CH2:24][C@@H:74](O)[C@:39]56[CH3:20])[C@@H:98](O)O7', '46 52 H 23.21 -6.35 H 22.43 -9.97 H 20.78 -9.88 H 16.15 -15.88 H 17.48 -13.57 C:3004 7.61 -15.62 C:3201 10.03 -16.94 C:26 26.87 -6.66 C:27 25.66 -8.79 C:28 15.65 -16.77 C:29 14.10 -16.72 C:19 16.15 -11.80 C:30 18.75 -11.86 O 11.21 -13.43 O 19.93 -15.50 O 19.59 -8.08 C:3003 8.81 -14.88 C:2 13.65 -13.26 C:1 14.91 -12.50 C:16 22.24 -11.80 C:11 17.48 -11.06 C:12 18.75 -10.32 C:15 21.40 -12.94 C:6 17.48 -15.51 C:22 23.21 -8.79 C:18 21.25 -11.78 O 12.44 -15.51 O 21.85 -6.92 O 25.66 -5.96 C:3002 10.03 -15.56 C:3001 11.21 -14.82 C:7 18.75 -14.77 C:21 21.00 -8.08 C:3 13.65 -14.77 C:24 24.43 -6.66 C:25 25.66 -7.36 C:4 14.91 -15.50 C:23 23.21 -7.36 C:20 21.85 -9.23 C:17 21.40 -10.63 C:5 16.15 -14.77 C:9 17.48 -12.50 C:10 16.15 -13.26 C:8 18.75 -13.26 C:13 20.04 -11.06 C:14 20.04 -12.50 38 1 -2 39 2 -2 40 3 -1 41 4 -2 42 5 -2 6 17 1 7 30 1 8 36 1 9 36 1 37 10 -2 37 11 -1 43 12 -1 44 13 -1 14 31 2 32 15 -2 33 16 -1 17 30 2 18 19 1 18 34 1 19 43 1 20 23 1 20 40 1 21 22 1 21 42 1 22 45 1 23 46 1 24 32 1 24 41 1 25 38 1 25 39 1 45 26 -2 46 26 -2 27 31 1 34 27 -1 28 33 1 28 38 1 35 29 -1 36 29 -1 30 31 1 32 44 1 33 39 1 34 37 1 35 36 1 35 38 1 37 41 1 39 40 1 40 45 1 41 43 1 42 43 1 42 44 1 44 46 1 45 46 1', '46 52 H 23.21 -6.35 H 22.43 -9.97 H 20.78 -9.88 H 16.15 -15.88 H 17.48 -13.57 C 7.61 -15.62 C 10.03 -16.94 C 26.87 -6.66 C 25.66 -8.79 C 15.65 -16.77 C 14.10 -16.72 C 16.15 -11.80 C 18.75 -11.86 O 11.21 -13.43 O 19.93 -15.50 O 19.59 -8.08 C 8.81 -14.88 C 13.65 -13.26 C 14.91 -12.50 C 22.24 -11.80 C 17.48 -11.06 C 18.75 -10.32 C 21.40 -12.94 C 17.48 -15.51 C 23.21 -8.79 C 21.25 -11.78 O 12.44 -15.51 O 21.85 -6.92 O 25.66 -5.96 C 10.03 -15.56 C 11.21 -14.82 C 18.75 -14.77 C 21.00 -8.08 C 13.65 -14.77 C 24.43 -6.66 C 25.66 -7.36 C 14.91 -15.50 C 23.21 -7.36 C 21.85 -9.23 C 21.40 -10.63 C 16.15 -14.77 C 17.48 -12.50 C 16.15 -13.26 C 18.75 -13.26 C 20.04 -11.06 C 20.04 -12.50 38 1 -2 39 2 -2 40 3 -1 41 4 -2 42 5 -2 6 17 1 7 30 1 8 36 1 9 36 1 37 10 -2 37 11 -1 43 12 -1 44 13 -1 14 31 2 32 15 -2 33 16 -1 17 30 2 18 19 1 18 34 1 19 43 1 20 23 1 20 40 1 21 22 1 21 42 1 22 45 1 23 46 1 24 32 1 24 41 1 25 38 1 25 39 1 45 26 -2 46 26 -2 27 31 1 34 27 -1 28 33 1 28 38 1 35 29 -1 36 29 -1 30 31 1 32 44 1 33 39 1 34 37 1 35 36 1 35 38 1 37 41 1 39 40 1 40 45 1 41 43 1 42 43 1 42 44 1 44 46 1 45 46 1', '46 52 H 23.21 -6.35 H 22.43 -9.97 H 20.78 -9.88 H 16.15 -15.88 H 17.48 -13.57 C:14 7.61 -15.62 C:12 10.03 -16.94 C:25 26.87 -6.66 C:19 25.66 -8.79 C:28 15.65 -16.77 C:17 14.10 -16.72 C:16 16.15 -11.80 C:20 18.75 -11.86 O 11.21 -13.43 O 19.93 -15.50 O 19.59 -8.08 C:136 8.81 -14.88 C:24 13.65 -13.26 C:38 14.91 -12.50 C:26 22.24 -11.80 C:16 17.48 -11.06 C:28 18.75 -10.32 C:25 21.40 -12.94 C:24 17.48 -15.51 C:31 23.21 -8.79 C:14 21.25 -11.78 O 12.44 -15.51 O 21.85 -6.92 O 25.66 -5.96 C:129 10.03 -15.56 C:168 11.21 -14.82 C:74 18.75 -14.77 C:98 21.00 -8.08 C:81 13.65 -14.77 C:68 24.43 -6.66 C:58 25.66 -7.36 C:38 14.91 -15.50 C:78 23.21 -7.36 C:49 21.85 -9.23 C:45 21.40 -10.63 C:46 16.15 -14.77 C:44 17.48 -12.50 C:37 16.15 -13.26 C:39 18.75 -13.26 C:29 20.04 -11.06 C:37 20.04 -12.50 38 1 -2 39 2 -2 40 3 -1 41 4 -2 42 5 -2 6 17 1 7 30 1 8 36 1 9 36 1 37 10 -2 37 11 -1 43 12 -1 44 13 -1 14 31 2 32 15 -2 33 16 -1 17 30 2 18 19 1 18 34 1 19 43 1 20 23 1 20 40 1 21 22 1 21 42 1 22 45 1 23 46 1 24 32 1 24 41 1 25 38 1 25 39 1 45 26 -2 46 26 -2 27 31 1 34 27 -1 28 33 1 28 38 1 35 29 -1 36 29 -1 30 31 1 32 44 1 33 39 1 34 37 1 35 36 1 35 38 1 37 41 1 39 40 1 40 45 1 41 43 1 42 43 1 42 44 1 44 46 1 45 46 1', 'C35H54O6', 570.411, 'C', 'bmc06_960_2mayor', 4635, '', '', '1', 47, NULL, NULL),
(18439, 'Aglaiaglabretol B', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]7([C@H:24]1O[C@@:25]1([CH3:26])[CH3:27])[CH2:22][C@@:20]([H])([C@:17]2([H])[CH2:16][CH2:15][C@:14]36[CH2:18][C@:13]23[CH2:12][CH2:11][C@:9]5([H])[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[C:3002]([CH3:3201])=[CH:3003][CH3:3004])[C@:4]([CH3:28])([CH3:29])[C@:5]4([H])[CH2:6][C@@H:7](O)[C@:8]56[CH3:30])[C@H:21](O)O7', '[H][C@]7([C@H]1O[C@@]1(C)C)C[C@@]([H])([C@]2([H])CC[C@]36C[C@]23CC[C@]5([H])[C@@]4(C)CC[C@H](OC(=O)C(C)=CC)[C@](C)(C)[C@]4([H])C[C@@H](O)[C@]56C)[C@H](O)O7', '[H][C@:77]7([C@H:65]1O[C@@:57]1([CH3:25])[CH3:19])[CH2:33][C@@:51]([H])([C@:48]2([H])[CH2:26][CH2:25][C@:36]36[CH2:14][C@:29]23[CH2:26][CH2:16][C@:44]5([H])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:168](=O)[C:129]([CH3:12])=[CH:136][CH3:14])[C@:38]([CH3:28])([CH3:17])[C@:46]4([H])[CH2:24][C@@H:74](O)[C@:39]56[CH3:19])[C@H:102](O)O7', '46 52 H 23.21 -6.35 H 22.43 -9.97 H 20.78 -9.88 H 16.15 -15.88 H 17.48 -13.57 C:3004 7.61 -15.62 C:3201 10.03 -16.94 C:26 26.87 -6.66 C:27 25.66 -8.79 C:28 15.65 -16.77 C:29 14.10 -16.72 C:19 16.15 -11.80 C:30 18.75 -11.86 O 11.21 -13.43 O 19.93 -15.50 O 19.59 -8.08 C:3003 8.81 -14.88 C:2 13.65 -13.26 C:1 14.91 -12.50 C:16 22.24 -11.80 C:11 17.48 -11.06 C:12 18.75 -10.32 C:15 21.40 -12.94 C:6 17.48 -15.51 C:22 23.21 -8.79 C:18 21.25 -11.78 O 12.44 -15.51 O 21.85 -6.92 O 25.66 -5.96 C:3002 10.03 -15.56 C:3001 11.21 -14.82 C:7 18.75 -14.77 C:21 21.00 -8.08 C:3 13.65 -14.77 C:24 24.43 -6.66 C:25 25.66 -7.36 C:4 14.91 -15.50 C:23 23.21 -7.36 C:20 21.85 -9.23 C:17 21.40 -10.63 C:5 16.15 -14.77 C:9 17.48 -12.50 C:10 16.15 -13.26 C:8 18.75 -13.26 C:13 20.04 -11.06 C:14 20.04 -12.50 38 1 -2 39 2 -2 40 3 -1 41 4 -2 42 5 -2 6 17 1 7 30 1 8 36 1 9 36 1 37 10 -2 37 11 -1 43 12 -1 44 13 -1 14 31 2 32 15 -2 33 16 -2 17 30 2 18 19 1 18 34 1 19 43 1 20 23 1 20 40 1 21 22 1 21 42 1 22 45 1 23 46 1 24 32 1 24 41 1 25 38 1 25 39 1 45 26 -2 46 26 -2 27 31 1 34 27 -1 28 33 1 28 38 1 35 29 -1 36 29 -1 30 31 1 32 44 1 33 39 1 34 37 1 35 36 1 35 38 1 37 41 1 39 40 1 40 45 1 41 43 1 42 43 1 42 44 1 44 46 1 45 46 1', '46 52 H 23.21 -6.35 H 22.43 -9.97 H 20.78 -9.88 H 16.15 -15.88 H 17.48 -13.57 C 7.61 -15.62 C 10.03 -16.94 C 26.87 -6.66 C 25.66 -8.79 C 15.65 -16.77 C 14.10 -16.72 C 16.15 -11.80 C 18.75 -11.86 O 11.21 -13.43 O 19.93 -15.50 O 19.59 -8.08 C 8.81 -14.88 C 13.65 -13.26 C 14.91 -12.50 C 22.24 -11.80 C 17.48 -11.06 C 18.75 -10.32 C 21.40 -12.94 C 17.48 -15.51 C 23.21 -8.79 C 21.25 -11.78 O 12.44 -15.51 O 21.85 -6.92 O 25.66 -5.96 C 10.03 -15.56 C 11.21 -14.82 C 18.75 -14.77 C 21.00 -8.08 C 13.65 -14.77 C 24.43 -6.66 C 25.66 -7.36 C 14.91 -15.50 C 23.21 -7.36 C 21.85 -9.23 C 21.40 -10.63 C 16.15 -14.77 C 17.48 -12.50 C 16.15 -13.26 C 18.75 -13.26 C 20.04 -11.06 C 20.04 -12.50 38 1 -2 39 2 -2 40 3 -1 41 4 -2 42 5 -2 6 17 1 7 30 1 8 36 1 9 36 1 37 10 -2 37 11 -1 43 12 -1 44 13 -1 14 31 2 32 15 -2 33 16 -2 17 30 2 18 19 1 18 34 1 19 43 1 20 23 1 20 40 1 21 22 1 21 42 1 22 45 1 23 46 1 24 32 1 24 41 1 25 38 1 25 39 1 45 26 -2 46 26 -2 27 31 1 34 27 -1 28 33 1 28 38 1 35 29 -1 36 29 -1 30 31 1 32 44 1 33 39 1 34 37 1 35 36 1 35 38 1 37 41 1 39 40 1 40 45 1 41 43 1 42 43 1 42 44 1 44 46 1 45 46 1', '46 52 H 23.21 -6.35 H 22.43 -9.97 H 20.78 -9.88 H 16.15 -15.88 H 17.48 -13.57 C:14 7.61 -15.62 C:12 10.03 -16.94 C:25 26.87 -6.66 C:19 25.66 -8.79 C:28 15.65 -16.77 C:17 14.10 -16.72 C:16 16.15 -11.80 C:19 18.75 -11.86 O 11.21 -13.43 O 19.93 -15.50 O 19.59 -8.08 C:136 8.81 -14.88 C:24 13.65 -13.26 C:38 14.91 -12.50 C:26 22.24 -11.80 C:16 17.48 -11.06 C:26 18.75 -10.32 C:25 21.40 -12.94 C:24 17.48 -15.51 C:33 23.21 -8.79 C:14 21.25 -11.78 O 12.44 -15.51 O 21.85 -6.92 O 25.66 -5.96 C:129 10.03 -15.56 C:168 11.21 -14.82 C:74 18.75 -14.77 C:102 21.00 -8.08 C:81 13.65 -14.77 C:65 24.43 -6.66 C:57 25.66 -7.36 C:38 14.91 -15.50 C:77 23.21 -7.36 C:51 21.85 -9.23 C:48 21.40 -10.63 C:46 16.15 -14.77 C:44 17.48 -12.50 C:37 16.15 -13.26 C:39 18.75 -13.26 C:29 20.04 -11.06 C:36 20.04 -12.50 38 1 -2 39 2 -2 40 3 -1 41 4 -2 42 5 -2 6 17 1 7 30 1 8 36 1 9 36 1 37 10 -2 37 11 -1 43 12 -1 44 13 -1 14 31 2 32 15 -2 33 16 -2 17 30 2 18 19 1 18 34 1 19 43 1 20 23 1 20 40 1 21 22 1 21 42 1 22 45 1 23 46 1 24 32 1 24 41 1 25 38 1 25 39 1 45 26 -2 46 26 -2 27 31 1 34 27 -1 28 33 1 28 38 1 35 29 -1 36 29 -1 30 31 1 32 44 1 33 39 1 34 37 1 35 36 1 35 38 1 37 41 1 39 40 1 40 45 1 41 43 1 42 43 1 42 44 1 44 46 1 45 46 1', 'C35H54O6', 570.411, 'C', 'bmc06_960_2minor', 4635, '', '', '1', 52, 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
(18440, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]7([C@H:24]1O[C@:25]1([CH3:27])[CH3:26])[CH2:22][C@@:20]([H])([C@:17]2([H])[CH2:16][CH2:15][C@:14]36[CH2:18][C@:13]23[CH2:12][CH2:11][C@:9]5([H])[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[C:3002]([CH3:3201])=[CH:3003][CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]4([H])[CH2:6][C@@H:7](O)[C@:8]56[CH3:30])[C@H:21](O[C:21001]([CH3:21002])=O)O7', '[H][C@]7([C@H]1O[C@]1(C)C)C[C@@]([H])([C@]2([H])CC[C@]36C[C@]23CC[C@]5([H])[C@@]4(C)CC[C@H](OC(=O)C(C)=CC)[C@@](C)(C)[C@]4([H])C[C@@H](O)[C@]56C)[C@H](OC(C)=O)O7', '[H][C@:79]7([C@H:65]1O[C@:57]1([CH3:25])[CH3:20])[CH2:32][C@@:49]([H])([C@:48]2([H])[CH2:26][CH2:26][C@:36]36[CH2:14][C@:28]23[CH2:26][CH2:16][C@:44]5([H])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:168](=O)[C:129]([CH3:12])=[CH:137][CH3:14])[C@@:38]([CH3:17])([CH3:28])[C@:46]4([H])[CH2:24][C@@H:74](O)[C@:39]56[CH3:20])[C@H:101](O[C:171]([CH3:21])=O)O7', '49 55 H 23.21 -6.46 H 22.43 -10.08 H 20.78 -9.99 H 16.15 -15.99 H 17.48 -13.68 C:3004 7.61 -15.73 C:21002 17.48 -6.98 C:3201 10.03 -17.05 C:27 25.66 -8.90 C:26 26.87 -6.77 C:29 14.10 -16.83 C:28 15.65 -16.88 C:19 16.15 -11.91 C:30 18.75 -11.97 O 19.59 -5.77 O 11.21 -13.54 O 19.93 -15.61 C:3003 8.81 -14.99 C:2 13.65 -13.37 C:1 14.91 -12.61 C:16 22.24 -11.91 C:11 17.48 -11.17 C:12 18.75 -10.43 C:15 21.40 -13.05 C:6 17.48 -15.62 C:22 23.21 -8.90 C:18 21.25 -11.91 O 19.59 -8.19 O 12.44 -15.62 O 25.66 -6.07 O 21.85 -7.03 C:21001 18.89 -6.98 C:3002 10.03 -15.67 C:3001 11.21 -14.93 C:7 18.75 -14.88 C:3 13.65 -14.88 C:21 21.00 -8.19 C:24 24.43 -6.77 C:25 25.66 -7.47 C:4 14.91 -15.61 C:23 23.21 -7.47 C:20 21.85 -9.34 C:17 21.40 -10.74 C:5 16.15 -14.88 C:9 17.48 -12.61 C:10 16.15 -13.37 C:8 18.75 -13.37 C:13 20.04 -11.17 C:14 20.04 -12.61 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 18 1 7 32 1 8 33 1 9 39 1 10 39 1 40 11 -1 40 12 -2 46 13 -1 47 14 -1 15 32 2 16 34 2 35 17 -2 18 33 2 19 20 1 19 36 1 20 46 1 21 24 1 21 43 1 22 23 1 22 45 1 23 48 1 24 49 1 25 35 1 25 44 1 26 41 1 26 42 1 48 27 -2 49 27 -2 28 32 1 37 28 -2 29 34 1 36 29 -1 38 30 -1 39 30 -1 31 37 1 31 41 1 33 34 1 35 47 1 36 40 1 37 42 1 38 39 1 38 41 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 55 H 23.21 -6.46 H 22.43 -10.08 H 20.78 -9.99 H 16.15 -15.99 H 17.48 -13.68 C 7.61 -15.73 C 17.48 -6.98 C 10.03 -17.05 C 25.66 -8.90 C 26.87 -6.77 C 14.10 -16.83 C 15.65 -16.88 C 16.15 -11.91 C 18.75 -11.97 O 19.59 -5.77 O 11.21 -13.54 O 19.93 -15.61 C 8.81 -14.99 C 13.65 -13.37 C 14.91 -12.61 C 22.24 -11.91 C 17.48 -11.17 C 18.75 -10.43 C 21.40 -13.05 C 17.48 -15.62 C 23.21 -8.90 C 21.25 -11.91 O 19.59 -8.19 O 12.44 -15.62 O 25.66 -6.07 O 21.85 -7.03 C 18.89 -6.98 C 10.03 -15.67 C 11.21 -14.93 C 18.75 -14.88 C 13.65 -14.88 C 21.00 -8.19 C 24.43 -6.77 C 25.66 -7.47 C 14.91 -15.61 C 23.21 -7.47 C 21.85 -9.34 C 21.40 -10.74 C 16.15 -14.88 C 17.48 -12.61 C 16.15 -13.37 C 18.75 -13.37 C 20.04 -11.17 C 20.04 -12.61 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 18 1 7 32 1 8 33 1 9 39 1 10 39 1 40 11 -1 40 12 -2 46 13 -1 47 14 -1 15 32 2 16 34 2 35 17 -2 18 33 2 19 20 1 19 36 1 20 46 1 21 24 1 21 43 1 22 23 1 22 45 1 23 48 1 24 49 1 25 35 1 25 44 1 26 41 1 26 42 1 48 27 -2 49 27 -2 28 32 1 37 28 -2 29 34 1 36 29 -1 38 30 -1 39 30 -1 31 37 1 31 41 1 33 34 1 35 47 1 36 40 1 37 42 1 38 39 1 38 41 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', '49 55 H 23.21 -6.46 H 22.43 -10.08 H 20.78 -9.99 H 16.15 -15.99 H 17.48 -13.68 C:14 7.61 -15.73 C:21 17.48 -6.98 C:12 10.03 -17.05 C:25 25.66 -8.90 C:20 26.87 -6.77 C:17 14.10 -16.83 C:28 15.65 -16.88 C:16 16.15 -11.91 C:20 18.75 -11.97 O 19.59 -5.77 O 11.21 -13.54 O 19.93 -15.61 C:137 8.81 -14.99 C:24 13.65 -13.37 C:38 14.91 -12.61 C:26 22.24 -11.91 C:16 17.48 -11.17 C:26 18.75 -10.43 C:26 21.40 -13.05 C:24 17.48 -15.62 C:32 23.21 -8.90 C:14 21.25 -11.91 O 19.59 -8.19 O 12.44 -15.62 O 25.66 -6.07 O 21.85 -7.03 C:171 18.89 -6.98 C:129 10.03 -15.67 C:168 11.21 -14.93 C:74 18.75 -14.88 C:81 13.65 -14.88 C:101 21.00 -8.19 C:65 24.43 -6.77 C:57 25.66 -7.47 C:38 14.91 -15.61 C:79 23.21 -7.47 C:49 21.85 -9.34 C:48 21.40 -10.74 C:46 16.15 -14.88 C:44 17.48 -12.61 C:37 16.15 -13.37 C:39 18.75 -13.37 C:28 20.04 -11.17 C:36 20.04 -12.61 41 1 -2 42 2 -2 43 3 -1 44 4 -2 45 5 -2 6 18 1 7 32 1 8 33 1 9 39 1 10 39 1 40 11 -1 40 12 -2 46 13 -1 47 14 -1 15 32 2 16 34 2 35 17 -2 18 33 2 19 20 1 19 36 1 20 46 1 21 24 1 21 43 1 22 23 1 22 45 1 23 48 1 24 49 1 25 35 1 25 44 1 26 41 1 26 42 1 48 27 -2 49 27 -2 28 32 1 37 28 -2 29 34 1 36 29 -1 38 30 -1 39 30 -1 31 37 1 31 41 1 33 34 1 35 47 1 36 40 1 37 42 1 38 39 1 38 41 1 40 44 1 42 43 1 43 48 1 44 46 1 45 46 1 45 47 1 47 49 1 48 49 1', 'C37H56O7', 612.431, 'C', 'bmc06_960_2c', 4635, '', '', '1', 52, NULL, NULL),
(18441, 'Aglaiaglabretol C', '', 'Terpenoids', 'Triterpenoids', 'Cycloapotirucallanes', '[H][C@:23]6([C@@H:24](O)[C:25]([CH3:27])([CH3:26])O)[CH2:22][C@@:20]([H])([C@:17]1([H])[CH2:16][CH2:15][C@:14]25[CH2:18][C@:13]12[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[C:3002]([CH3:3201])=[CH:3003][CH3:3004])[C@@:4]([CH3:29])([CH3:28])[C@:5]3([H])[CH2:6][C@@H:7](O)[C@:8]45[CH3:30])[CH:21](O)O6', '[H][C@]6([C@@H](O)C(C)(C)O)C[C@@]([H])([C@]1([H])CC[C@]25C[C@]12CC[C@]4([H])[C@@]3(C)CC[C@H](OC(=O)C(C)=CC)[C@@](C)(C)[C@]3([H])C[C@@H](O)[C@]45C)C(O)O6', '[H][C@:79]6([C@@H:75](O)[C:74]([CH3:27])([CH3:27])O)[CH2:29][C@@:49]([H])([C@:45]1([H])[CH2:27][CH2:26][C@:37]25[CH2:14][C@:29]12[CH2:26][CH2:16][C@:44]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:23][C@H:81](O[C:168](=O)[C:129]([CH3:20])=[CH:137][CH3:14])[C@@:38]([CH3:17])([CH3:28])[C@:46]3([H])[CH2:24][C@@H:74](O)[C@:39]45[CH3:20])[CH:97](O)O6', '47 52 H 23.22 -6.69 H 22.44 -10.31 H 16.16 -16.22 H 20.79 -10.22 H 17.49 -13.91 C:3004 7.61 -15.96 C:3201 10.03 -17.28 C:27 25.67 -9.13 C:26 26.88 -7.00 C:29 14.10 -17.06 C:28 15.66 -17.11 C:19 16.16 -12.14 C:30 18.76 -12.20 O 11.21 -13.77 O 19.94 -15.84 O 19.60 -8.42 O 24.44 -5.61 O 26.88 -8.39 C:3003 8.81 -15.22 C:2 13.65 -13.60 C:1 14.92 -12.84 C:16 22.25 -12.14 C:11 17.49 -11.40 C:12 18.76 -10.66 C:15 21.41 -13.28 C:6 17.49 -15.85 C:22 23.22 -9.13 C:18 21.26 -12.12 O 12.44 -15.85 O 21.86 -7.26 C:3002 10.03 -15.90 C:3001 11.21 -15.16 C:7 18.76 -15.11 C:21 21.01 -8.42 C:24 24.44 -7.00 C:3 13.65 -15.11 C:25 25.67 -7.70 C:4 14.92 -15.84 C:23 23.22 -7.70 C:20 21.86 -9.57 C:5 16.16 -15.11 C:17 21.41 -10.97 C:9 17.49 -12.84 C:10 16.16 -13.60 C:8 18.76 -13.60 C:13 20.05 -11.40 C:14 20.05 -12.84 39 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 19 1 7 31 1 8 37 1 9 37 1 38 10 -1 38 11 -2 44 12 -1 45 13 -1 14 32 2 33 15 -2 16 34 1 35 17 -1 18 37 1 19 31 2 20 21 1 20 36 1 21 44 1 22 25 1 22 42 1 23 24 1 23 43 1 24 46 1 25 47 1 26 33 1 26 41 1 27 39 1 27 40 1 46 28 -2 47 28 -2 29 32 1 36 29 -1 30 34 1 30 39 1 31 32 1 33 45 1 34 40 1 35 37 1 35 39 1 36 38 1 38 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', '47 52 H 23.22 -6.69 H 22.44 -10.31 H 16.16 -16.22 H 20.79 -10.22 H 17.49 -13.91 C 7.61 -15.96 C 10.03 -17.28 C 25.67 -9.13 C 26.88 -7.00 C 14.10 -17.06 C 15.66 -17.11 C 16.16 -12.14 C 18.76 -12.20 O 11.21 -13.77 O 19.94 -15.84 O 19.60 -8.42 O 24.44 -5.61 O 26.88 -8.39 C 8.81 -15.22 C 13.65 -13.60 C 14.92 -12.84 C 22.25 -12.14 C 17.49 -11.40 C 18.76 -10.66 C 21.41 -13.28 C 17.49 -15.85 C 23.22 -9.13 C 21.26 -12.12 O 12.44 -15.85 O 21.86 -7.26 C 10.03 -15.90 C 11.21 -15.16 C 18.76 -15.11 C 21.01 -8.42 C 24.44 -7.00 C 13.65 -15.11 C 25.67 -7.70 C 14.92 -15.84 C 23.22 -7.70 C 21.86 -9.57 C 16.16 -15.11 C 21.41 -10.97 C 17.49 -12.84 C 16.16 -13.60 C 18.76 -13.60 C 20.05 -11.40 C 20.05 -12.84 39 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 19 1 7 31 1 8 37 1 9 37 1 38 10 -1 38 11 -2 44 12 -1 45 13 -1 14 32 2 33 15 -2 16 34 1 35 17 -1 18 37 1 19 31 2 20 21 1 20 36 1 21 44 1 22 25 1 22 42 1 23 24 1 23 43 1 24 46 1 25 47 1 26 33 1 26 41 1 27 39 1 27 40 1 46 28 -2 47 28 -2 29 32 1 36 29 -1 30 34 1 30 39 1 31 32 1 33 45 1 34 40 1 35 37 1 35 39 1 36 38 1 38 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', '47 52 H 23.22 -6.69 H 22.44 -10.31 H 16.16 -16.22 H 20.79 -10.22 H 17.49 -13.91 C:14 7.61 -15.96 C:20 10.03 -17.28 C:27 25.67 -9.13 C:27 26.88 -7.00 C:17 14.10 -17.06 C:28 15.66 -17.11 C:16 16.16 -12.14 C:20 18.76 -12.20 O 11.21 -13.77 O 19.94 -15.84 O 19.60 -8.42 O 24.44 -5.61 O 26.88 -8.39 C:137 8.81 -15.22 C:23 13.65 -13.60 C:38 14.92 -12.84 C:27 22.25 -12.14 C:16 17.49 -11.40 C:26 18.76 -10.66 C:26 21.41 -13.28 C:24 17.49 -15.85 C:29 23.22 -9.13 C:14 21.26 -12.12 O 12.44 -15.85 O 21.86 -7.26 C:129 10.03 -15.90 C:168 11.21 -15.16 C:74 18.76 -15.11 C:97 21.01 -8.42 C:75 24.44 -7.00 C:81 13.65 -15.11 C:74 25.67 -7.70 C:38 14.92 -15.84 C:79 23.22 -7.70 C:49 21.86 -9.57 C:46 16.16 -15.11 C:45 21.41 -10.97 C:44 17.49 -12.84 C:37 16.16 -13.60 C:39 18.76 -13.60 C:29 20.05 -11.40 C:37 20.05 -12.84 39 1 -2 40 2 -2 41 3 -2 42 4 -1 43 5 -2 6 19 1 7 31 1 8 37 1 9 37 1 38 10 -1 38 11 -2 44 12 -1 45 13 -1 14 32 2 33 15 -2 16 34 1 35 17 -1 18 37 1 19 31 2 20 21 1 20 36 1 21 44 1 22 25 1 22 42 1 23 24 1 23 43 1 24 46 1 25 47 1 26 33 1 26 41 1 27 39 1 27 40 1 46 28 -2 47 28 -2 29 32 1 36 29 -1 30 34 1 30 39 1 31 32 1 33 45 1 34 40 1 35 37 1 35 39 1 36 38 1 38 41 1 40 42 1 41 44 1 42 46 1 43 44 1 43 45 1 45 47 1 46 47 1', 'C35H56O7', 588.41, 'C', 'bmc06_960_3', 4635, '', '', '1', 53, NULL, NULL),
(18442, '3-epi-Cabraleahydroxylactone', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:30])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:17]([H])([C@:20]1([CH3:21])[CH2:22][CH2:23][C:24](=O)O1)[CH2:16][CH2:15][C@:14]23[CH3:18])[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:28])[CH3:29]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]([H])([C@]1(C)CCC(=O)O1)CC[C@]23C)[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:56]45[CH2:18][CH2:35][C@:50]3([CH3:16])[C@:51]([H])([CH2:27][CH2:21][C@:43]2([H])[C@@:49]([H])([C@:90]1([CH3:26])[CH2:31][CH2:29][C:177](=O)O1)[CH2:25][CH2:31][C@:40]23[CH3:16])[C@@:37]4([CH3:16])[CH2:39][CH2:27][C@H:79](O)[C@:39]5([CH3:28])[CH3:15]', '34 38 H 15.62 -16.13 H 20.51 -11.85 H 19.47 -10.36 H 16.93 -13.83 C:28 15.12 -17.00 C:29 13.56 -16.95 C:21 22.07 -10.67 C:19 15.62 -12.08 C:18 19.47 -14.16 C:30 18.20 -12.14 O 20.82 -5.89 O 11.93 -15.75 C:23 22.61 -7.68 C:2 13.12 -13.52 C:22 22.61 -9.11 C:1 14.38 -12.77 C:12 18.20 -10.63 C:6 16.93 -15.75 C:11 16.93 -11.36 C:16 21.65 -12.08 C:7 18.20 -15.01 C:15 20.82 -13.21 O 20.41 -8.42 C:24 21.26 -7.24 C:3 13.12 -15.01 C:4 14.38 -15.75 C:20 21.26 -9.54 C:5 15.62 -15.01 C:17 20.82 -10.93 C:13 19.47 -11.36 C:9 16.93 -12.77 C:10 15.62 -13.52 C:14 19.47 -12.77 C:8 18.20 -13.52 28 1 -2 29 2 -2 30 3 -1 31 4 -2 26 5 -2 26 6 -1 27 7 -2 32 8 -1 33 9 -2 34 10 -1 11 24 2 25 12 -1 13 15 1 13 24 1 14 16 1 14 25 1 15 27 1 16 32 1 17 19 1 17 30 1 18 21 1 18 28 1 19 31 1 20 22 1 20 29 1 21 34 1 22 33 1 23 24 1 23 27 1 25 26 1 26 28 1 27 29 1 28 32 1 29 30 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 38 H 15.62 -16.13 H 20.51 -11.85 H 19.47 -10.36 H 16.93 -13.83 C 15.12 -17.00 C 13.56 -16.95 C 22.07 -10.67 C 15.62 -12.08 C 19.47 -14.16 C 18.20 -12.14 O 20.82 -5.89 O 11.93 -15.75 C 22.61 -7.68 C 13.12 -13.52 C 22.61 -9.11 C 14.38 -12.77 C 18.20 -10.63 C 16.93 -15.75 C 16.93 -11.36 C 21.65 -12.08 C 18.20 -15.01 C 20.82 -13.21 O 20.41 -8.42 C 21.26 -7.24 C 13.12 -15.01 C 14.38 -15.75 C 21.26 -9.54 C 15.62 -15.01 C 20.82 -10.93 C 19.47 -11.36 C 16.93 -12.77 C 15.62 -13.52 C 19.47 -12.77 C 18.20 -13.52 28 1 -2 29 2 -2 30 3 -1 31 4 -2 26 5 -2 26 6 -1 27 7 -2 32 8 -1 33 9 -2 34 10 -1 11 24 2 25 12 -1 13 15 1 13 24 1 14 16 1 14 25 1 15 27 1 16 32 1 17 19 1 17 30 1 18 21 1 18 28 1 19 31 1 20 22 1 20 29 1 21 34 1 22 33 1 23 24 1 23 27 1 25 26 1 26 28 1 27 29 1 28 32 1 29 30 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 38 H 15.62 -16.13 H 20.51 -11.85 H 19.47 -10.36 H 16.93 -13.83 C:28 15.12 -17.00 C:15 13.56 -16.95 C:26 22.07 -10.67 C:16 15.62 -12.08 C:16 19.47 -14.16 C:16 18.20 -12.14 O 20.82 -5.89 O 11.93 -15.75 C:29 22.61 -7.68 C:27 13.12 -13.52 C:31 22.61 -9.11 C:39 14.38 -12.77 C:21 18.20 -10.63 C:18 16.93 -15.75 C:27 16.93 -11.36 C:25 21.65 -12.08 C:35 18.20 -15.01 C:31 20.82 -13.21 O 20.41 -8.42 C:177 21.26 -7.24 C:79 13.12 -15.01 C:39 14.38 -15.75 C:90 21.26 -9.54 C:56 15.62 -15.01 C:49 20.82 -10.93 C:43 19.47 -11.36 C:51 16.93 -12.77 C:37 15.62 -13.52 C:40 19.47 -12.77 C:50 18.20 -13.52 28 1 -2 29 2 -2 30 3 -1 31 4 -2 26 5 -2 26 6 -1 27 7 -2 32 8 -1 33 9 -2 34 10 -1 11 24 2 25 12 -1 13 15 1 13 24 1 14 16 1 14 25 1 15 27 1 16 32 1 17 19 1 17 30 1 18 21 1 18 28 1 19 31 1 20 22 1 20 29 1 21 34 1 22 33 1 23 24 1 23 27 1 25 26 1 26 28 1 27 29 1 28 32 1 29 30 1 30 33 1 31 32 1 31 34 1 33 34 1', 'C27H44O3', 416.319, 'C', 'bmc06_960_4', 4635, '', '', '1', 53, NULL, NULL),
(18443, 'Cabraleahydroxylactone', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:30])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:17]([H])([C@:20]1([CH3:21])[CH2:22][CH2:23][C:24](=O)O1)[CH2:16][CH2:15][C@:14]23[CH3:18])[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]([H])([C@]1(C)CCC(=O)O1)CC[C@]23C)[C@@]4(C)CC[C@@H](O)[C@@]5(C)C', '[H][C@@:49]45[CH2:18][CH2:35][C@:50]3([CH3:16])[C@:50]([H])([CH2:27][CH2:21][C@:43]2([H])[C@@:49]([H])([C@:90]1([CH3:25])[CH2:31][CH2:29][C:177](=O)O1)[CH2:25][CH2:31][C@:41]23[CH3:16])[C@@:37]4([CH3:16])[CH2:34][CH2:25][C@@H:76](O)[C@@:38]5([CH3:22])[CH3:28]', '34 38 H 15.62 -16.13 H 20.51 -11.85 H 19.47 -10.36 H 16.93 -13.83 C:29 13.56 -16.95 C:28 15.12 -17.00 C:21 22.07 -10.67 C:19 15.62 -12.08 C:18 19.47 -14.16 C:30 18.20 -12.14 O 20.82 -5.89 O 11.93 -15.75 C:23 22.61 -7.68 C:2 13.12 -13.52 C:22 22.61 -9.11 C:1 14.38 -12.77 C:12 18.20 -10.63 C:6 16.93 -15.75 C:11 16.93 -11.36 C:16 21.65 -12.08 C:7 18.20 -15.01 C:15 20.82 -13.21 O 20.41 -8.42 C:24 21.26 -7.24 C:3 13.12 -15.01 C:4 14.38 -15.75 C:20 21.26 -9.54 C:5 15.62 -15.01 C:17 20.82 -10.93 C:13 19.47 -11.36 C:9 16.93 -12.77 C:10 15.62 -13.52 C:14 19.47 -12.77 C:8 18.20 -13.52 28 1 -2 29 2 -2 30 3 -1 31 4 -2 26 5 -1 26 6 -2 27 7 -2 32 8 -1 33 9 -2 34 10 -1 11 24 2 25 12 -2 13 15 1 13 24 1 14 16 1 14 25 1 15 27 1 16 32 1 17 19 1 17 30 1 18 21 1 18 28 1 19 31 1 20 22 1 20 29 1 21 34 1 22 33 1 23 24 1 23 27 1 25 26 1 26 28 1 27 29 1 28 32 1 29 30 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 38 H 15.62 -16.13 H 20.51 -11.85 H 19.47 -10.36 H 16.93 -13.83 C 13.56 -16.95 C 15.12 -17.00 C 22.07 -10.67 C 15.62 -12.08 C 19.47 -14.16 C 18.20 -12.14 O 20.82 -5.89 O 11.93 -15.75 C 22.61 -7.68 C 13.12 -13.52 C 22.61 -9.11 C 14.38 -12.77 C 18.20 -10.63 C 16.93 -15.75 C 16.93 -11.36 C 21.65 -12.08 C 18.20 -15.01 C 20.82 -13.21 O 20.41 -8.42 C 21.26 -7.24 C 13.12 -15.01 C 14.38 -15.75 C 21.26 -9.54 C 15.62 -15.01 C 20.82 -10.93 C 19.47 -11.36 C 16.93 -12.77 C 15.62 -13.52 C 19.47 -12.77 C 18.20 -13.52 28 1 -2 29 2 -2 30 3 -1 31 4 -2 26 5 -1 26 6 -2 27 7 -2 32 8 -1 33 9 -2 34 10 -1 11 24 2 25 12 -2 13 15 1 13 24 1 14 16 1 14 25 1 15 27 1 16 32 1 17 19 1 17 30 1 18 21 1 18 28 1 19 31 1 20 22 1 20 29 1 21 34 1 22 33 1 23 24 1 23 27 1 25 26 1 26 28 1 27 29 1 28 32 1 29 30 1 30 33 1 31 32 1 31 34 1 33 34 1', '34 38 H 15.62 -16.13 H 20.51 -11.85 H 19.47 -10.36 H 16.93 -13.83 C:22 13.56 -16.95 C:28 15.12 -17.00 C:25 22.07 -10.67 C:16 15.62 -12.08 C:16 19.47 -14.16 C:16 18.20 -12.14 O 20.82 -5.89 O 11.93 -15.75 C:29 22.61 -7.68 C:25 13.12 -13.52 C:31 22.61 -9.11 C:34 14.38 -12.77 C:21 18.20 -10.63 C:18 16.93 -15.75 C:27 16.93 -11.36 C:25 21.65 -12.08 C:35 18.20 -15.01 C:31 20.82 -13.21 O 20.41 -8.42 C:177 21.26 -7.24 C:76 13.12 -15.01 C:38 14.38 -15.75 C:90 21.26 -9.54 C:49 15.62 -15.01 C:49 20.82 -10.93 C:43 19.47 -11.36 C:50 16.93 -12.77 C:37 15.62 -13.52 C:41 19.47 -12.77 C:50 18.20 -13.52 28 1 -2 29 2 -2 30 3 -1 31 4 -2 26 5 -1 26 6 -2 27 7 -2 32 8 -1 33 9 -2 34 10 -1 11 24 2 25 12 -2 13 15 1 13 24 1 14 16 1 14 25 1 15 27 1 16 32 1 17 19 1 17 30 1 18 21 1 18 28 1 19 31 1 20 22 1 20 29 1 21 34 1 22 33 1 23 24 1 23 27 1 25 26 1 26 28 1 27 29 1 28 32 1 29 30 1 30 33 1 31 32 1 31 34 1 33 34 1', 'C27H44O3', 416.319, 'C', 'bmc06_960_5', 4635, '', '', '1', 54, NULL, NULL),
(18444, 'Rocaglaol', '', 'Flavonoids', 'Flavaglines', '', '[CH3:204001]O[c:204]5[cH:205][cH:206][c:201]([C@@:3001]23O[c:4001]1[cH:5][c:6](O[CH3:6001])[cH:7][c:8](O[CH3:8003])[c:8001]1[C@:8002]2(O)[C@H:1](O)[CH2:2][C@H:3]3[c:101]4[cH:106][cH:105][cH:104][cH:103][cH:102]4)[cH:202][cH:203]5', 'COc5ccc([C@@]23Oc1cc(OC)cc(OC)c1[C@]2(O)[C@H](O)C[C@H]3c4ccccc4)cc5', '[CH3:55]O[c:159]5[cH:113][cH:128][c:127]([C@@:104]23O[c:161]1[cH:89][c:164](O[CH3:56])[cH:93][c:157](O[CH3:56])[c:108]1[C@:95]2(O)[C@H:79](O)[CH2:36][C@H:53]3[c:139]4[cH:128][cH:129][cH:126][cH:129][cH:128]4)[cH:128][cH:113]5', '32 36 C:204001 17.03 -16.57 C:6001 11.38 -8.77 C:8003 17.29 -6.28 O 18.96 -6.72 O 17.39 -7.61 C:104 22.93 -12.91 C:105 21.63 -13.41 C:103 23.17 -11.53 C:106 20.53 -12.53 C:102 22.07 -10.65 C:205 17.03 -13.75 C:203 19.45 -13.75 C:206 17.03 -12.35 C:202 19.45 -12.35 C:7 14.12 -8.19 C:5 14.62 -10.56 C:2 20.10 -8.94 O 18.24 -15.86 O 12.32 -9.81 O 15.92 -6.57 O 17.12 -11.09 C:204 18.24 -14.46 C:6 13.69 -9.52 C:101 20.75 -11.15 C:201 18.24 -11.66 C:8 15.49 -7.90 C:4001 15.99 -10.27 C:8001 16.42 -8.94 C:1 18.96 -8.12 C:3 19.66 -10.27 C:8002 17.82 -8.94 C:3001 18.24 -10.27 1 18 1 2 19 1 3 20 1 29 4 -2 31 5 -1 6 7 2 6 8 1 7 9 1 8 10 2 9 24 2 10 24 1 11 13 1 11 22 2 12 14 2 12 22 1 13 25 2 14 25 1 15 23 1 15 26 2 16 23 2 16 27 1 17 29 1 17 30 1 18 22 1 19 23 1 20 26 1 21 27 1 21 32 1 30 24 -1 32 25 -1 26 28 1 27 28 2 28 31 1 29 31 1 30 32 1 31 32 1', '32 36 C 17.03 -16.57 C 11.38 -8.77 C 17.29 -6.28 O 18.96 -6.72 O 17.39 -7.61 C 22.93 -12.91 C 21.63 -13.41 C 23.17 -11.53 C 20.53 -12.53 C 22.07 -10.65 C 17.03 -13.75 C 19.45 -13.75 C 17.03 -12.35 C 19.45 -12.35 C 14.12 -8.19 C 14.62 -10.56 C 20.10 -8.94 O 18.24 -15.86 O 12.32 -9.81 O 15.92 -6.57 O 17.12 -11.09 C 18.24 -14.46 C 13.69 -9.52 C 20.75 -11.15 C 18.24 -11.66 C 15.49 -7.90 C 15.99 -10.27 C 16.42 -8.94 C 18.96 -8.12 C 19.66 -10.27 C 17.82 -8.94 C 18.24 -10.27 1 18 1 2 19 1 3 20 1 29 4 -2 31 5 -1 6 7 2 6 8 1 7 9 1 8 10 2 9 24 2 10 24 1 11 13 1 11 22 2 12 14 2 12 22 1 13 25 2 14 25 1 15 23 1 15 26 2 16 23 2 16 27 1 17 29 1 17 30 1 18 22 1 19 23 1 20 26 1 21 27 1 21 32 1 30 24 -1 32 25 -1 26 28 1 27 28 2 28 31 1 29 31 1 30 32 1 31 32 1', '32 36 C:55 17.03 -16.57 C:56 11.38 -8.77 C:56 17.29 -6.28 O 18.96 -6.72 O 17.39 -7.61 C:126 22.93 -12.91 C:129 21.63 -13.41 C:129 23.17 -11.53 C:128 20.53 -12.53 C:128 22.07 -10.65 C:113 17.03 -13.75 C:113 19.45 -13.75 C:128 17.03 -12.35 C:128 19.45 -12.35 C:93 14.12 -8.19 C:89 14.62 -10.56 C:36 20.10 -8.94 O 18.24 -15.86 O 12.32 -9.81 O 15.92 -6.57 O 17.12 -11.09 C:159 18.24 -14.46 C:164 13.69 -9.52 C:139 20.75 -11.15 C:127 18.24 -11.66 C:157 15.49 -7.90 C:161 15.99 -10.27 C:108 16.42 -8.94 C:79 18.96 -8.12 C:53 19.66 -10.27 C:95 17.82 -8.94 C:104 18.24 -10.27 1 18 1 2 19 1 3 20 1 29 4 -2 31 5 -1 6 7 2 6 8 1 7 9 1 8 10 2 9 24 2 10 24 1 11 13 1 11 22 2 12 14 2 12 22 1 13 25 2 14 25 1 15 23 1 15 26 2 16 23 2 16 27 1 17 29 1 17 30 1 18 22 1 19 23 1 20 26 1 21 27 1 21 32 1 30 24 -1 32 25 -1 26 28 1 27 28 2 28 31 1 29 31 1 30 32 1 31 32 1', 'C26H26O6', 434.275, 'C', 'bmc06_960_6', 4635, '', '', '1', 54, NULL, NULL),
(18448, '', '', 'Terpenoids', 'Diterpenoids', 'Apiananes', '[H][C@@:13]12[C:8]5=[C:9]([C:11](=O)[C@:12]1([CH:17]([CH3:18])[CH3:19])[C:16](=O)[CH2:15][C@:14]2([CH3:23])O)[C@@:10]34[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:21])([CH3:20])[C@:5]3([H])[C@@H:6](O[C:22]4=O)[C@H:7]5O[CH3:7001]', '[H][C@@]12C5=C(C(=O)[C@]1(C(C)C)C(=O)C[C@]2(C)O)[C@@]34CCC[C@@](C)(C)[C@]3([H])[C@@H](OC4=O)[C@H]5OC', '[H][C@@:57]12[C:163]5=[C:144]([C:198](=O)[C@:74]1([CH:36]([CH3:17])[CH3:18])[C:208](=O)[CH2:57][C@:74]2([CH3:30])O)[C@@:45]34[CH2:23][CH2:18][CH2:38][C@@:31]([CH3:31])([CH3:22])[C@:51]3([H])[C@@H:73](O[C:176]4=O)[C@H:77]5O[CH3:59]', '32 36 H 19.37 -11.98 H 15.36 -14.40 C:7001 19.06 -15.51 C:18 16.36 -8.37 C:19 18.58 -7.38 C:21 13.17 -15.19 C:20 15.09 -15.19 C:23 21.61 -11.38 O 19.37 -7.78 O 14.25 -9.76 O 16.20 -9.10 O 20.57 -12.31 C:2 12.90 -12.02 C:3 12.90 -13.46 C:1 14.13 -11.31 C:15 20.57 -9.57 O 19.06 -14.13 O 16.61 -12.77 C:16 19.37 -8.86 C:22 15.36 -10.59 C:11 16.91 -9.94 C:9 16.61 -11.31 C:8 17.86 -12.02 C:17 17.75 -8.52 C:7 17.86 -13.46 C:6 16.61 -14.16 C:4 14.13 -14.16 C:14 20.28 -10.94 C:13 18.88 -11.07 C:5 15.36 -13.46 C:10 15.36 -12.02 C:12 18.31 -9.81 29 1 -1 30 2 -2 3 17 1 4 24 1 5 24 1 27 6 -1 27 7 -2 28 8 -1 9 19 2 10 20 2 11 21 2 28 12 -2 13 14 1 13 15 1 14 27 1 15 31 1 16 19 1 16 28 1 25 17 -2 18 20 1 26 18 -1 19 32 1 31 20 -1 21 22 1 21 32 1 22 23 2 22 31 1 23 25 1 23 29 1 32 24 -1 25 26 1 26 30 1 27 30 1 28 29 1 29 32 1 30 31 1', '32 36 H 19.37 -11.98 H 15.36 -14.40 C 19.06 -15.51 C 16.36 -8.37 C 18.58 -7.38 C 13.17 -15.19 C 15.09 -15.19 C 21.61 -11.38 O 19.37 -7.78 O 14.25 -9.76 O 16.20 -9.10 O 20.57 -12.31 C 12.90 -12.02 C 12.90 -13.46 C 14.13 -11.31 C 20.57 -9.57 O 19.06 -14.13 O 16.61 -12.77 C 19.37 -8.86 C 15.36 -10.59 C 16.91 -9.94 C 16.61 -11.31 C 17.86 -12.02 C 17.75 -8.52 C 17.86 -13.46 C 16.61 -14.16 C 14.13 -14.16 C 20.28 -10.94 C 18.88 -11.07 C 15.36 -13.46 C 15.36 -12.02 C 18.31 -9.81 29 1 -1 30 2 -2 3 17 1 4 24 1 5 24 1 27 6 -1 27 7 -2 28 8 -1 9 19 2 10 20 2 11 21 2 28 12 -2 13 14 1 13 15 1 14 27 1 15 31 1 16 19 1 16 28 1 25 17 -2 18 20 1 26 18 -1 19 32 1 31 20 -1 21 22 1 21 32 1 22 23 2 22 31 1 23 25 1 23 29 1 32 24 -1 25 26 1 26 30 1 27 30 1 28 29 1 29 32 1 30 31 1', '32 36 H 19.37 -11.98 H 15.36 -14.40 C:59 19.06 -15.51 C:17 16.36 -8.37 C:18 18.58 -7.38 C:22 13.17 -15.19 C:31 15.09 -15.19 C:30 21.61 -11.38 O 19.37 -7.78 O 14.25 -9.76 O 16.20 -9.10 O 20.57 -12.31 C:18 12.90 -12.02 C:38 12.90 -13.46 C:23 14.13 -11.31 C:57 20.57 -9.57 O 19.06 -14.13 O 16.61 -12.77 C:208 19.37 -8.86 C:176 15.36 -10.59 C:198 16.91 -9.94 C:144 16.61 -11.31 C:163 17.86 -12.02 C:36 17.75 -8.52 C:77 17.86 -13.46 C:73 16.61 -14.16 C:31 14.13 -14.16 C:74 20.28 -10.94 C:57 18.88 -11.07 C:51 15.36 -13.46 C:45 15.36 -12.02 C:74 18.31 -9.81 29 1 -1 30 2 -2 3 17 1 4 24 1 5 24 1 27 6 -1 27 7 -2 28 8 -1 9 19 2 10 20 2 11 21 2 28 12 -2 13 14 1 13 15 1 14 27 1 15 31 1 16 19 1 16 28 1 25 17 -2 18 20 1 26 18 -1 19 32 1 31 20 -1 21 22 1 21 32 1 22 23 2 22 31 1 23 25 1 23 29 1 32 24 -1 25 26 1 26 30 1 27 30 1 28 29 1 29 32 1 30 31 1', 'C24H32O6', 416.269, 'C', 'tt96_4213_2', 4636, '', '', '1', 5, NULL, NULL),
(18449, '', '', 'Terpenoids', 'Diterpenoids', 'Apiananes', '[H][C@:13]12[C:14]([CH3:23])=[CH:15][C:16](=O)[C@@:12]1([CH:17]([CH3:18])[CH3:19])[C:11](=O)[C:9]3=[C:8]2[C@H:7](O[CH3:7001])[C@@H:6]4O[C:22](=O)[C@@:10]35[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:21])([CH3:20])[C@:5]45[H]', '[H][C@]12C(C)=CC(=O)[C@@]1(C(C)C)C(=O)C3=C2[C@H](OC)[C@@H]4OC(=O)[C@@]35CCC[C@@](C)(C)[C@]45[H]', '[H][C@:54]12[C:176]([CH3:20])=[CH:131][C:200](=O)[C@@:74]1([CH:34]([CH3:18])[CH3:17])[C:197](=O)[C:144]3=[C:164]2[C@H:77](O[CH3:58])[C@@H:73]4O[C:176](=O)[C@@:45]35[CH2:23][CH2:18][CH2:38][C@@:31]([CH3:31])([CH3:22])[C@:51]45[H]', '31 35 H 19.54 -11.98 H 15.53 -14.40 C:7001 19.23 -15.51 C:23 21.38 -11.98 C:18 16.53 -8.37 C:19 18.75 -7.38 C:21 13.34 -15.19 C:20 15.26 -15.19 O 19.54 -7.78 O 14.42 -9.76 O 16.37 -9.10 C:15 20.74 -9.57 C:2 13.07 -12.02 C:3 13.07 -13.46 C:1 14.30 -11.31 O 19.23 -14.13 O 16.78 -12.77 C:14 20.45 -10.94 C:16 19.54 -8.86 C:22 15.53 -10.59 C:11 17.08 -9.94 C:9 16.78 -11.31 C:8 18.03 -12.02 C:17 17.92 -8.52 C:7 18.03 -13.46 C:6 16.78 -14.16 C:4 14.30 -14.16 C:13 19.05 -11.07 C:5 15.53 -13.46 C:10 15.53 -12.02 C:12 18.48 -9.81 28 1 -1 29 2 -2 3 16 1 4 18 1 5 24 1 6 24 1 27 7 -1 27 8 -2 9 19 2 10 20 2 11 21 2 12 18 2 12 19 1 13 14 1 13 15 1 14 27 1 15 30 1 25 16 -2 17 20 1 26 17 -1 18 28 1 19 31 1 30 20 -1 21 22 1 21 31 1 22 23 2 22 30 1 23 25 1 23 28 1 31 24 -1 25 26 1 26 29 1 27 29 1 28 31 1 29 30 1', '31 35 H 19.54 -11.98 H 15.53 -14.40 C 19.23 -15.51 C 21.38 -11.98 C 16.53 -8.37 C 18.75 -7.38 C 13.34 -15.19 C 15.26 -15.19 O 19.54 -7.78 O 14.42 -9.76 O 16.37 -9.10 C 20.74 -9.57 C 13.07 -12.02 C 13.07 -13.46 C 14.30 -11.31 O 19.23 -14.13 O 16.78 -12.77 C 20.45 -10.94 C 19.54 -8.86 C 15.53 -10.59 C 17.08 -9.94 C 16.78 -11.31 C 18.03 -12.02 C 17.92 -8.52 C 18.03 -13.46 C 16.78 -14.16 C 14.30 -14.16 C 19.05 -11.07 C 15.53 -13.46 C 15.53 -12.02 C 18.48 -9.81 28 1 -1 29 2 -2 3 16 1 4 18 1 5 24 1 6 24 1 27 7 -1 27 8 -2 9 19 2 10 20 2 11 21 2 12 18 2 12 19 1 13 14 1 13 15 1 14 27 1 15 30 1 25 16 -2 17 20 1 26 17 -1 18 28 1 19 31 1 30 20 -1 21 22 1 21 31 1 22 23 2 22 30 1 23 25 1 23 28 1 31 24 -1 25 26 1 26 29 1 27 29 1 28 31 1 29 30 1', '31 35 H 19.54 -11.98 H 15.53 -14.40 C:58 19.23 -15.51 C:20 21.38 -11.98 C:18 16.53 -8.37 C:17 18.75 -7.38 C:31 13.34 -15.19 C:22 15.26 -15.19 O 19.54 -7.78 O 14.42 -9.76 O 16.37 -9.10 C:131 20.74 -9.57 C:18 13.07 -12.02 C:38 13.07 -13.46 C:23 14.30 -11.31 O 19.23 -14.13 O 16.78 -12.77 C:176 20.45 -10.94 C:200 19.54 -8.86 C:176 15.53 -10.59 C:197 17.08 -9.94 C:144 16.78 -11.31 C:164 18.03 -12.02 C:34 17.92 -8.52 C:77 18.03 -13.46 C:73 16.78 -14.16 C:31 14.30 -14.16 C:54 19.05 -11.07 C:51 15.53 -13.46 C:45 15.53 -12.02 C:74 18.48 -9.81 28 1 -1 29 2 -2 3 16 1 4 18 1 5 24 1 6 24 1 27 7 -1 27 8 -2 9 19 2 10 20 2 11 21 2 12 18 2 12 19 1 13 14 1 13 15 1 14 27 1 15 30 1 25 16 -2 17 20 1 26 17 -1 18 28 1 19 31 1 30 20 -1 21 22 1 21 31 1 22 23 2 22 30 1 23 25 1 23 28 1 31 24 -1 25 26 1 26 29 1 27 29 1 28 31 1 29 30 1', 'C24H30O5', 398.27, 'C', 'tt96_4213_3', 4636, '', '', '1', 5, NULL, NULL),
(18450, 'Spiromarienonols A', '', 'Terpenoids', 'Triterpenoids', 'Abeo-Lanostanes', '[H][C@@:23]5([CH2:22][C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@@:14]2([CH3:30])[C:8](=O)[C@@:9]4([CH2:11][CH2:12][C@:13]12[CH3:18])[C@@H:7](O)[CH2:6][C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@H:3](O)[CH2:2][CH2:1][C@@:10]34[CH3:19])[CH:24]=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@@]5(C[C@@H](C)[C@@]1([H])CC[C@@]2(C)C(=O)[C@@]4(CC[C@]12C)[C@@H](O)C[C@@]3([H])[C@](C)(C)[C@H](O)CC[C@@]34C)C=C(C)C(=O)O5', '[H][C@@:79]5([CH2:40][C@@H:33]([CH3:19])[C@@:51]1([H])[CH2:27][CH2:30][C@@:61]2([CH3:20])[C:216](=O)[C@@:64]4([CH2:26][CH2:31][C@:47]12[CH3:17])[C@@H:80](O)[CH2:34][C@@:44]3([H])[C@:37]([CH3:22])([CH3:28])[C@H:75](O)[CH2:26][CH2:30][C@@:49]34[CH3:18])[CH:149]=[C:130]([CH3:11])[C:174](=O)O5', '38 42 H 19.33 -8.00 H 18.43 -10.15 H 15.05 -16.19 C:27 22.79 -8.89 C:21 16.04 -7.84 C:29 12.98 -17.04 C:28 14.52 -17.04 C:30 19.19 -12.64 C:18 16.40 -9.45 C:19 14.52 -12.15 O 23.13 -5.85 O 18.73 -13.98 O 11.33 -15.82 O 18.55 -14.82 C:24 20.38 -8.23 C:2 12.53 -13.62 C:1 13.80 -12.86 C:16 19.41 -9.60 C:15 19.54 -11.01 C:12 15.91 -10.80 C:11 15.46 -12.15 C:22 18.24 -6.85 C:6 16.40 -15.53 O 20.64 -5.96 C:25 21.76 -8.00 C:26 21.91 -6.55 C:8 17.80 -12.92 C:20 17.45 -8.00 C:3 12.53 -15.10 C:7 17.24 -14.35 C:23 19.69 -7.01 C:4 13.80 -15.82 C:17 18.02 -9.29 C:14 18.24 -11.58 C:5 15.05 -15.10 C:13 17.30 -10.52 C:10 15.05 -13.62 C:9 16.40 -13.19 31 1 -2 33 2 -2 35 3 -2 4 25 1 28 5 -2 32 6 -1 32 7 -2 34 8 -2 36 9 -1 37 10 -1 11 26 2 12 27 2 29 13 -2 30 14 -1 15 25 2 15 31 1 16 17 1 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 21 1 20 36 1 38 21 -2 22 28 1 22 31 1 23 30 1 23 35 1 24 26 1 24 31 1 25 26 1 27 34 1 38 27 -1 28 33 1 29 32 1 30 38 1 32 35 1 33 36 1 34 36 1 35 37 1 37 38 1', '38 42 H 19.33 -8.00 H 18.43 -10.15 H 15.05 -16.19 C 22.79 -8.89 C 16.04 -7.84 C 12.98 -17.04 C 14.52 -17.04 C 19.19 -12.64 C 16.40 -9.45 C 14.52 -12.15 O 23.13 -5.85 O 18.73 -13.98 O 11.33 -15.82 O 18.55 -14.82 C 20.38 -8.23 C 12.53 -13.62 C 13.80 -12.86 C 19.41 -9.60 C 19.54 -11.01 C 15.91 -10.80 C 15.46 -12.15 C 18.24 -6.85 C 16.40 -15.53 O 20.64 -5.96 C 21.76 -8.00 C 21.91 -6.55 C 17.80 -12.92 C 17.45 -8.00 C 12.53 -15.10 C 17.24 -14.35 C 19.69 -7.01 C 13.80 -15.82 C 18.02 -9.29 C 18.24 -11.58 C 15.05 -15.10 C 17.30 -10.52 C 15.05 -13.62 C 16.40 -13.19 31 1 -2 33 2 -2 35 3 -2 4 25 1 28 5 -2 32 6 -1 32 7 -2 34 8 -2 36 9 -1 37 10 -1 11 26 2 12 27 2 29 13 -2 30 14 -1 15 25 2 15 31 1 16 17 1 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 21 1 20 36 1 38 21 -2 22 28 1 22 31 1 23 30 1 23 35 1 24 26 1 24 31 1 25 26 1 27 34 1 38 27 -1 28 33 1 29 32 1 30 38 1 32 35 1 33 36 1 34 36 1 35 37 1 37 38 1', '38 42 H 19.33 -8.00 H 18.43 -10.15 H 15.05 -16.19 C:11 22.79 -8.89 C:19 16.04 -7.84 C:22 12.98 -17.04 C:28 14.52 -17.04 C:20 19.19 -12.64 C:17 16.40 -9.45 C:18 14.52 -12.15 O 23.13 -5.85 O 18.73 -13.98 O 11.33 -15.82 O 18.55 -14.82 C:149 20.38 -8.23 C:26 12.53 -13.62 C:30 13.80 -12.86 C:27 19.41 -9.60 C:30 19.54 -11.01 C:31 15.91 -10.80 C:26 15.46 -12.15 C:40 18.24 -6.85 C:34 16.40 -15.53 O 20.64 -5.96 C:130 21.76 -8.00 C:174 21.91 -6.55 C:216 17.80 -12.92 C:33 17.45 -8.00 C:75 12.53 -15.10 C:80 17.24 -14.35 C:79 19.69 -7.01 C:37 13.80 -15.82 C:51 18.02 -9.29 C:61 18.24 -11.58 C:44 15.05 -15.10 C:47 17.30 -10.52 C:49 15.05 -13.62 C:64 16.40 -13.19 31 1 -2 33 2 -2 35 3 -2 4 25 1 28 5 -2 32 6 -1 32 7 -2 34 8 -2 36 9 -1 37 10 -1 11 26 2 12 27 2 29 13 -2 30 14 -1 15 25 2 15 31 1 16 17 1 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 21 1 20 36 1 38 21 -2 22 28 1 22 31 1 23 30 1 23 35 1 24 26 1 24 31 1 25 26 1 27 34 1 38 27 -1 28 33 1 29 32 1 30 38 1 32 35 1 33 36 1 34 36 1 35 37 1 37 38 1', 'C30H46O5', 486.342, 'C', 'hca04_240_1a', 4637, '', '', '1', 1, NULL, NULL),
(18451, 'Spiromarienonols B', '', 'Terpenoids', 'Triterpenoids', 'Abeo-Lanostanes', '[H][C@@:23]5([CH2:22][C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@@:14]2([CH3:30])[C:8](=O)[C@:9]4([CH2:11][CH2:12][C@:13]12[CH3:18])[C@@H:7](O)[CH2:6][C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@H:3](O)[CH2:2][CH2:1][C@@:10]34[CH3:19])[CH:24]=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@@]5(C[C@@H](C)[C@@]1([H])CC[C@@]2(C)C(=O)[C@]4(CC[C@]12C)[C@@H](O)C[C@@]3([H])[C@](C)(C)[C@H](O)CC[C@@]34C)C=C(C)C(=O)O5', '[H][C@@:79]5([CH2:40][C@@H:33]([CH3:18])[C@@:53]1([H])[CH2:27][CH2:30][C@@:61]2([CH3:19])[C:222](=O)[C@:64]4([CH2:23][CH2:33][C@:47]12[CH3:20])[C@@H:78](O)[CH2:34][C@@:42]3([H])[C@:37]([CH3:23])([CH3:29])[C@H:75](O)[CH2:26][CH2:29][C@@:50]34[CH3:16])[CH:150]=[C:130]([CH3:11])[C:174](=O)O5', '38 42 H 19.33 -8.00 H 18.43 -10.15 H 15.05 -16.19 C:27 22.79 -8.89 C:21 16.04 -7.84 C:29 12.98 -17.04 C:28 14.52 -17.04 C:30 19.19 -12.64 C:18 16.40 -9.45 C:19 14.52 -12.15 O 23.13 -5.85 O 18.73 -13.98 O 11.33 -15.82 O 18.55 -14.82 C:24 20.38 -8.23 C:2 12.53 -13.62 C:1 13.80 -12.86 C:16 19.41 -9.60 C:15 19.54 -11.01 C:12 15.91 -10.80 C:11 15.46 -12.15 C:22 18.24 -6.85 C:6 16.40 -15.53 O 20.64 -5.96 C:25 21.76 -8.00 C:26 21.91 -6.55 C:8 17.80 -12.92 C:20 17.45 -8.00 C:3 12.53 -15.10 C:7 17.24 -14.35 C:23 19.69 -7.01 C:4 13.80 -15.82 C:17 18.02 -9.29 C:14 18.24 -11.58 C:5 15.05 -15.10 C:13 17.30 -10.52 C:10 15.05 -13.62 C:9 16.40 -13.19 31 1 -2 33 2 -2 35 3 -2 4 25 1 28 5 -2 32 6 -1 32 7 -2 34 8 -2 36 9 -1 37 10 -1 11 26 2 12 27 2 29 13 -2 30 14 -1 15 25 2 15 31 1 16 17 1 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 21 1 20 36 1 38 21 -1 22 28 1 22 31 1 23 30 1 23 35 1 24 26 1 24 31 1 25 26 1 27 34 1 38 27 -2 28 33 1 29 32 1 30 38 1 32 35 1 33 36 1 34 36 1 35 37 1 37 38 1', '38 42 H 19.33 -8.00 H 18.43 -10.15 H 15.05 -16.19 C 22.79 -8.89 C 16.04 -7.84 C 12.98 -17.04 C 14.52 -17.04 C 19.19 -12.64 C 16.40 -9.45 C 14.52 -12.15 O 23.13 -5.85 O 18.73 -13.98 O 11.33 -15.82 O 18.55 -14.82 C 20.38 -8.23 C 12.53 -13.62 C 13.80 -12.86 C 19.41 -9.60 C 19.54 -11.01 C 15.91 -10.80 C 15.46 -12.15 C 18.24 -6.85 C 16.40 -15.53 O 20.64 -5.96 C 21.76 -8.00 C 21.91 -6.55 C 17.80 -12.92 C 17.45 -8.00 C 12.53 -15.10 C 17.24 -14.35 C 19.69 -7.01 C 13.80 -15.82 C 18.02 -9.29 C 18.24 -11.58 C 15.05 -15.10 C 17.30 -10.52 C 15.05 -13.62 C 16.40 -13.19 31 1 -2 33 2 -2 35 3 -2 4 25 1 28 5 -2 32 6 -1 32 7 -2 34 8 -2 36 9 -1 37 10 -1 11 26 2 12 27 2 29 13 -2 30 14 -1 15 25 2 15 31 1 16 17 1 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 21 1 20 36 1 38 21 -1 22 28 1 22 31 1 23 30 1 23 35 1 24 26 1 24 31 1 25 26 1 27 34 1 38 27 -2 28 33 1 29 32 1 30 38 1 32 35 1 33 36 1 34 36 1 35 37 1 37 38 1', '38 42 H 19.33 -8.00 H 18.43 -10.15 H 15.05 -16.19 C:11 22.79 -8.89 C:18 16.04 -7.84 C:23 12.98 -17.04 C:29 14.52 -17.04 C:19 19.19 -12.64 C:20 16.40 -9.45 C:16 14.52 -12.15 O 23.13 -5.85 O 18.73 -13.98 O 11.33 -15.82 O 18.55 -14.82 C:150 20.38 -8.23 C:26 12.53 -13.62 C:29 13.80 -12.86 C:27 19.41 -9.60 C:30 19.54 -11.01 C:33 15.91 -10.80 C:23 15.46 -12.15 C:40 18.24 -6.85 C:34 16.40 -15.53 O 20.64 -5.96 C:130 21.76 -8.00 C:174 21.91 -6.55 C:222 17.80 -12.92 C:33 17.45 -8.00 C:75 12.53 -15.10 C:78 17.24 -14.35 C:79 19.69 -7.01 C:37 13.80 -15.82 C:53 18.02 -9.29 C:61 18.24 -11.58 C:42 15.05 -15.10 C:47 17.30 -10.52 C:50 15.05 -13.62 C:64 16.40 -13.19 31 1 -2 33 2 -2 35 3 -2 4 25 1 28 5 -2 32 6 -1 32 7 -2 34 8 -2 36 9 -1 37 10 -1 11 26 2 12 27 2 29 13 -2 30 14 -1 15 25 2 15 31 1 16 17 1 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 21 1 20 36 1 38 21 -1 22 28 1 22 31 1 23 30 1 23 35 1 24 26 1 24 31 1 25 26 1 27 34 1 38 27 -2 28 33 1 29 32 1 30 38 1 32 35 1 33 36 1 34 36 1 35 37 1 37 38 1', 'C30H46O5', 486.342, 'C', 'hca04_240_2a', 4637, '', '', '1', 1, NULL, NULL),
(18452, 'Spiromarienonol B 3,7-Diacetate', '', 'Terpenoids', 'Triterpenoids', 'Abeo-Lanostanes', '[H][C@@:23]5([CH2:22][C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@@:14]2([CH3:30])[C:8](=O)[C@:9]4([CH2:11][CH2:12][C@:13]12[CH3:18])[C@@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@@:5]3([H])[C@@:4]([CH3:28])([CH3:29])[C@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH2:1][C@@:10]34[CH3:19])[CH:24]=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@@]5(C[C@@H](C)[C@@]1([H])CC[C@@]2(C)C(=O)[C@]4(CC[C@]12C)[C@@H](OC(C)=O)C[C@@]3([H])[C@@](C)(C)[C@H](OC(C)=O)CC[C@@]34C)C=C(C)C(=O)O5', '[H][C@@:79]5([CH2:40][C@@H:33]([CH3:18])[C@@:53]1([H])[CH2:27][CH2:30][C@@:61]2([CH3:19])[C:219](=O)[C@:62]4([CH2:24][CH2:33][C@:47]12[CH3:20])[C@@H:79](O[C:171]([CH3:21])=O)[CH2:32][C@@:43]3([H])[C@@:37]([CH3:28])([CH3:22])[C@H:76](O[C:170]([CH3:21])=O)[CH2:24][CH2:30][C@@:50]34[CH3:16])[CH:149]=[C:130]([CH3:11])[C:174](=O)O5', '44 48 H 20.55 -7.93 H 19.65 -10.09 H 16.28 -16.14 C:3002 10.13 -15.81 C:7002 21.33 -16.62 C:27 24.00 -8.83 C:21 17.27 -7.77 C:28 15.75 -16.99 C:29 14.20 -16.99 C:30 20.41 -12.58 C:18 17.63 -9.39 C:19 15.75 -12.09 O 11.36 -13.68 O 18.96 -17.06 O 24.34 -5.79 O 19.95 -13.92 C:24 21.59 -8.17 C:2 13.75 -13.56 C:16 20.63 -9.54 C:1 15.03 -12.80 C:15 20.76 -10.95 C:12 17.14 -10.74 C:11 16.69 -12.09 C:22 19.46 -6.79 C:6 17.63 -15.48 O 12.55 -15.77 O 19.77 -14.76 O 21.85 -5.90 C:3001 11.33 -15.09 C:7001 20.02 -16.14 C:25 22.97 -7.93 C:26 23.12 -6.49 C:8 19.02 -12.86 C:20 18.68 -7.93 C:3 13.75 -15.05 C:7 18.47 -14.29 C:23 20.91 -6.95 C:4 15.03 -15.77 C:17 19.24 -9.23 C:5 16.28 -15.05 C:14 19.46 -11.52 C:13 18.53 -10.46 C:10 16.28 -13.56 C:9 17.63 -13.13 37 1 -2 39 2 -2 40 3 -2 4 29 1 5 30 1 6 31 1 34 7 -2 38 8 -2 38 9 -1 41 10 -2 42 11 -1 43 12 -1 13 29 2 14 30 2 15 32 2 16 33 2 17 31 2 17 37 1 18 20 1 18 35 1 19 21 1 19 39 1 20 43 1 21 41 1 22 23 1 22 42 1 44 23 -1 24 34 1 24 37 1 25 36 1 25 40 1 26 29 1 35 26 -2 27 30 1 36 27 -1 28 32 1 28 37 1 31 32 1 33 41 1 44 33 -2 34 39 1 35 38 1 36 44 1 38 40 1 39 42 1 40 43 1 41 42 1 43 44 1', '44 48 H 20.55 -7.93 H 19.65 -10.09 H 16.28 -16.14 C 10.13 -15.81 C 21.33 -16.62 C 24.00 -8.83 C 17.27 -7.77 C 15.75 -16.99 C 14.20 -16.99 C 20.41 -12.58 C 17.63 -9.39 C 15.75 -12.09 O 11.36 -13.68 O 18.96 -17.06 O 24.34 -5.79 O 19.95 -13.92 C 21.59 -8.17 C 13.75 -13.56 C 20.63 -9.54 C 15.03 -12.80 C 20.76 -10.95 C 17.14 -10.74 C 16.69 -12.09 C 19.46 -6.79 C 17.63 -15.48 O 12.55 -15.77 O 19.77 -14.76 O 21.85 -5.90 C 11.33 -15.09 C 20.02 -16.14 C 22.97 -7.93 C 23.12 -6.49 C 19.02 -12.86 C 18.68 -7.93 C 13.75 -15.05 C 18.47 -14.29 C 20.91 -6.95 C 15.03 -15.77 C 19.24 -9.23 C 16.28 -15.05 C 19.46 -11.52 C 18.53 -10.46 C 16.28 -13.56 C 17.63 -13.13 37 1 -2 39 2 -2 40 3 -2 4 29 1 5 30 1 6 31 1 34 7 -2 38 8 -2 38 9 -1 41 10 -2 42 11 -1 43 12 -1 13 29 2 14 30 2 15 32 2 16 33 2 17 31 2 17 37 1 18 20 1 18 35 1 19 21 1 19 39 1 20 43 1 21 41 1 22 23 1 22 42 1 44 23 -1 24 34 1 24 37 1 25 36 1 25 40 1 26 29 1 35 26 -2 27 30 1 36 27 -1 28 32 1 28 37 1 31 32 1 33 41 1 44 33 -2 34 39 1 35 38 1 36 44 1 38 40 1 39 42 1 40 43 1 41 42 1 43 44 1', '44 48 H 20.55 -7.93 H 19.65 -10.09 H 16.28 -16.14 C:21 10.13 -15.81 C:21 21.33 -16.62 C:11 24.00 -8.83 C:18 17.27 -7.77 C:28 15.75 -16.99 C:22 14.20 -16.99 C:19 20.41 -12.58 C:20 17.63 -9.39 C:16 15.75 -12.09 O 11.36 -13.68 O 18.96 -17.06 O 24.34 -5.79 O 19.95 -13.92 C:149 21.59 -8.17 C:24 13.75 -13.56 C:27 20.63 -9.54 C:30 15.03 -12.80 C:30 20.76 -10.95 C:33 17.14 -10.74 C:24 16.69 -12.09 C:40 19.46 -6.79 C:32 17.63 -15.48 O 12.55 -15.77 O 19.77 -14.76 O 21.85 -5.90 C:170 11.33 -15.09 C:171 20.02 -16.14 C:130 22.97 -7.93 C:174 23.12 -6.49 C:219 19.02 -12.86 C:33 18.68 -7.93 C:76 13.75 -15.05 C:79 18.47 -14.29 C:79 20.91 -6.95 C:37 15.03 -15.77 C:53 19.24 -9.23 C:43 16.28 -15.05 C:61 19.46 -11.52 C:47 18.53 -10.46 C:50 16.28 -13.56 C:62 17.63 -13.13 37 1 -2 39 2 -2 40 3 -2 4 29 1 5 30 1 6 31 1 34 7 -2 38 8 -2 38 9 -1 41 10 -2 42 11 -1 43 12 -1 13 29 2 14 30 2 15 32 2 16 33 2 17 31 2 17 37 1 18 20 1 18 35 1 19 21 1 19 39 1 20 43 1 21 41 1 22 23 1 22 42 1 44 23 -1 24 34 1 24 37 1 25 36 1 25 40 1 26 29 1 35 26 -2 27 30 1 36 27 -1 28 32 1 28 37 1 31 32 1 33 41 1 44 33 -2 34 39 1 35 38 1 36 44 1 38 40 1 39 42 1 40 43 1 41 42 1 43 44 1', 'C34H50O7', 570.383, 'C', 'hca04_240_2b', 4637, '', '', '1', 1, NULL, NULL),
(18453, '', 'bauer-7-ene-1a,3b-diol', 'Terpenoids', 'Triterpenoids', 'Baueranes', '[H][C@:9]34[CH2:11][CH2:12][C@:13]2([CH3:27])[C@:14]([CH3:26])([CH2:15][CH2:16][C@@:17]1([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@:18]12[H])[C:8]3=[CH:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][C@H:1](O)[C@:10]45[CH3:25]', '[H][C@]34CC[C@]2(C)[C@](C)(CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@]12[H])C3=CC[C@@]5([H])[C@@](C)(C)[C@@H](O)C[C@H](O)[C@]45C', '[H][C@:40]34[CH2:16][CH2:32][C@:38]2([CH3:23])[C@:41]([CH3:24])([CH2:29][CH2:32][C@@:32]1([CH3:38])[CH2:38][CH2:29][C@@H:32]([CH3:23])[C@H:35]([CH3:26])[C@:55]12[H])[C:145]3=[CH:116][CH2:24][C@@:44]5([H])[C@@:39]([CH3:28])([CH3:15])[C@@H:73](O)[CH2:35][C@H:73](O)[C@:39]45[CH3:14]', '35 39 H 16.58 -13.26 H 15.36 -15.48 H 20.28 -11.32 C:30 21.52 -6.54 C:29 19.04 -7.96 C:23 14.96 -16.26 C:24 13.20 -16.26 C:28 21.52 -9.42 C:26 19.04 -13.64 C:27 19.04 -9.42 C:25 15.36 -11.52 O 11.70 -15.06 O 14.13 -10.85 C:7 17.83 -14.36 C:6 16.58 -15.06 C:21 22.78 -8.68 C:11 16.58 -10.81 C:22 22.78 -10.09 C:16 21.52 -12.24 C:15 20.28 -12.95 C:12 17.83 -10.09 C:2 12.90 -12.95 C:8 17.83 -12.95 C:20 21.52 -7.96 C:19 20.28 -8.68 C:3 12.90 -14.36 C:1 14.13 -12.24 C:4 14.13 -15.06 C:9 16.58 -12.24 C:17 21.52 -10.81 C:5 15.36 -14.36 C:14 19.04 -12.24 C:13 19.04 -10.81 C:18 20.28 -10.09 C:10 15.36 -12.95 29 1 -2 31 2 -2 34 3 -1 24 4 -2 25 5 -1 28 6 -2 28 7 -1 30 8 -1 32 9 -1 33 10 -2 35 11 -1 26 12 -1 27 13 -2 14 15 1 14 23 2 15 31 1 16 18 1 16 24 1 17 21 1 17 29 1 18 30 1 19 20 1 19 30 1 20 32 1 21 33 1 22 26 1 22 27 1 23 29 1 23 32 1 24 25 1 25 34 1 26 28 1 27 35 1 28 31 1 29 35 1 30 34 1 31 35 1 32 33 1 33 34 1', '35 39 H 16.58 -13.26 H 15.36 -15.48 H 20.28 -11.32 C 21.52 -6.54 C 19.04 -7.96 C 14.96 -16.26 C 13.20 -16.26 C 21.52 -9.42 C 19.04 -13.64 C 19.04 -9.42 C 15.36 -11.52 O 11.70 -15.06 O 14.13 -10.85 C 17.83 -14.36 C 16.58 -15.06 C 22.78 -8.68 C 16.58 -10.81 C 22.78 -10.09 C 21.52 -12.24 C 20.28 -12.95 C 17.83 -10.09 C 12.90 -12.95 C 17.83 -12.95 C 21.52 -7.96 C 20.28 -8.68 C 12.90 -14.36 C 14.13 -12.24 C 14.13 -15.06 C 16.58 -12.24 C 21.52 -10.81 C 15.36 -14.36 C 19.04 -12.24 C 19.04 -10.81 C 20.28 -10.09 C 15.36 -12.95 29 1 -2 31 2 -2 34 3 -1 24 4 -2 25 5 -1 28 6 -2 28 7 -1 30 8 -1 32 9 -1 33 10 -2 35 11 -1 26 12 -1 27 13 -2 14 15 1 14 23 2 15 31 1 16 18 1 16 24 1 17 21 1 17 29 1 18 30 1 19 20 1 19 30 1 20 32 1 21 33 1 22 26 1 22 27 1 23 29 1 23 32 1 24 25 1 25 34 1 26 28 1 27 35 1 28 31 1 29 35 1 30 34 1 31 35 1 32 33 1 33 34 1', '35 39 H 16.58 -13.26 H 15.36 -15.48 H 20.28 -11.32 C:23 21.52 -6.54 C:26 19.04 -7.96 C:28 14.96 -16.26 C:15 13.20 -16.26 C:38 21.52 -9.42 C:24 19.04 -13.64 C:23 19.04 -9.42 C:14 15.36 -11.52 O 11.70 -15.06 O 14.13 -10.85 C:116 17.83 -14.36 C:24 16.58 -15.06 C:29 22.78 -8.68 C:16 16.58 -10.81 C:38 22.78 -10.09 C:32 21.52 -12.24 C:29 20.28 -12.95 C:32 17.83 -10.09 C:35 12.90 -12.95 C:145 17.83 -12.95 C:32 21.52 -7.96 C:35 20.28 -8.68 C:73 12.90 -14.36 C:73 14.13 -12.24 C:39 14.13 -15.06 C:40 16.58 -12.24 C:32 21.52 -10.81 C:44 15.36 -14.36 C:41 19.04 -12.24 C:38 19.04 -10.81 C:55 20.28 -10.09 C:39 15.36 -12.95 29 1 -2 31 2 -2 34 3 -1 24 4 -2 25 5 -1 28 6 -2 28 7 -1 30 8 -1 32 9 -1 33 10 -2 35 11 -1 26 12 -1 27 13 -2 14 15 1 14 23 2 15 31 1 16 18 1 16 24 1 17 21 1 17 29 1 18 30 1 19 20 1 19 30 1 20 32 1 21 33 1 22 26 1 22 27 1 23 29 1 23 32 1 24 25 1 25 34 1 26 28 1 27 35 1 28 31 1 29 35 1 30 34 1 31 35 1 32 33 1 33 34 1', 'C30H50O2', 442.344, 'C', 'cpb06_775_1', 4638, '', '', '1', 47, NULL, NULL),
(18454, '', 'bauer-7,9(11)-diene-1a ,3b -diol', 'Terpenoids', 'Triterpenoids', 'Baueranes', '[H][C@@:5]45[CH2:6][CH:7]=[C:8]1[C:9](=[CH:11][CH2:12][C@:13]3([CH3:27])[C@:14]1([CH3:26])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@:18]23[H])[C@@:10]4([CH3:25])[C@@H:1](O)[CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC=C1C(=CC[C@]3(C)[C@]1(C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@]23[H])[C@@]4(C)[C@@H](O)C[C@H](O)[C@@]5(C)C', '[H][C@@:41]45[CH2:23][CH:120]=[C:141]1[C:141](=[CH:115][CH2:37][C@:38]3([CH3:17])[C@:39]1([CH3:21])[CH2:27][CH2:31][C@@:32]2([CH3:38])[CH2:37][CH2:29][C@@H:32]([CH3:22])[C@H:36]([CH3:25])[C@:53]23[H])[C@@:43]4([CH3:21])[C@@H:72](O)[CH2:33][C@H:73](O)[C@@:40]5([CH3:15])[CH3:28]', '34 38 H 15.36 -15.48 H 20.25 -11.35 C:30 21.48 -6.61 C:29 19.02 -8.01 C:24 13.22 -16.26 C:23 14.96 -16.26 C:28 21.48 -9.46 C:26 19.02 -13.65 C:27 19.02 -9.46 C:25 15.36 -11.55 O 11.73 -15.06 O 14.14 -10.88 C:7 17.81 -14.37 C:11 16.57 -10.84 C:6 16.57 -15.06 C:12 17.81 -10.13 C:21 22.73 -8.73 C:22 22.73 -10.13 C:16 21.48 -12.26 C:15 20.25 -12.97 C:2 12.92 -12.97 C:8 17.81 -12.97 C:9 16.57 -12.26 C:20 21.48 -8.01 C:19 20.25 -8.73 C:3 12.92 -14.37 C:1 14.14 -12.26 C:4 14.14 -15.06 C:17 21.48 -10.84 C:5 15.36 -14.37 C:14 19.02 -12.26 C:13 19.02 -10.84 C:18 20.25 -10.13 C:10 15.36 -12.97 30 1 -2 33 2 -1 24 3 -2 25 4 -1 28 5 -1 28 6 -2 29 7 -1 31 8 -1 32 9 -2 34 10 -1 26 11 -1 27 12 -2 13 15 1 13 22 2 14 16 1 14 23 2 15 30 1 16 32 1 17 18 1 17 24 1 18 29 1 19 20 1 19 29 1 20 31 1 21 26 1 21 27 1 22 23 1 22 31 1 23 34 1 24 25 1 25 33 1 26 28 1 27 34 1 28 30 1 29 33 1 30 34 1 31 32 1 32 33 1', '34 38 H 15.36 -15.48 H 20.25 -11.35 C 21.48 -6.61 C 19.02 -8.01 C 13.22 -16.26 C 14.96 -16.26 C 21.48 -9.46 C 19.02 -13.65 C 19.02 -9.46 C 15.36 -11.55 O 11.73 -15.06 O 14.14 -10.88 C 17.81 -14.37 C 16.57 -10.84 C 16.57 -15.06 C 17.81 -10.13 C 22.73 -8.73 C 22.73 -10.13 C 21.48 -12.26 C 20.25 -12.97 C 12.92 -12.97 C 17.81 -12.97 C 16.57 -12.26 C 21.48 -8.01 C 20.25 -8.73 C 12.92 -14.37 C 14.14 -12.26 C 14.14 -15.06 C 21.48 -10.84 C 15.36 -14.37 C 19.02 -12.26 C 19.02 -10.84 C 20.25 -10.13 C 15.36 -12.97 30 1 -2 33 2 -1 24 3 -2 25 4 -1 28 5 -1 28 6 -2 29 7 -1 31 8 -1 32 9 -2 34 10 -1 26 11 -1 27 12 -2 13 15 1 13 22 2 14 16 1 14 23 2 15 30 1 16 32 1 17 18 1 17 24 1 18 29 1 19 20 1 19 29 1 20 31 1 21 26 1 21 27 1 22 23 1 22 31 1 23 34 1 24 25 1 25 33 1 26 28 1 27 34 1 28 30 1 29 33 1 30 34 1 31 32 1 32 33 1', '34 38 H 15.36 -15.48 H 20.25 -11.35 C:22 21.48 -6.61 C:25 19.02 -8.01 C:15 13.22 -16.26 C:28 14.96 -16.26 C:38 21.48 -9.46 C:21 19.02 -13.65 C:17 19.02 -9.46 C:21 15.36 -11.55 O 11.73 -15.06 O 14.14 -10.88 C:120 17.81 -14.37 C:115 16.57 -10.84 C:23 16.57 -15.06 C:37 17.81 -10.13 C:29 22.73 -8.73 C:37 22.73 -10.13 C:31 21.48 -12.26 C:27 20.25 -12.97 C:33 12.92 -12.97 C:141 17.81 -12.97 C:141 16.57 -12.26 C:32 21.48 -8.01 C:36 20.25 -8.73 C:73 12.92 -14.37 C:72 14.14 -12.26 C:40 14.14 -15.06 C:32 21.48 -10.84 C:41 15.36 -14.37 C:39 19.02 -12.26 C:38 19.02 -10.84 C:53 20.25 -10.13 C:43 15.36 -12.97 30 1 -2 33 2 -1 24 3 -2 25 4 -1 28 5 -1 28 6 -2 29 7 -1 31 8 -1 32 9 -2 34 10 -1 26 11 -1 27 12 -2 13 15 1 13 22 2 14 16 1 14 23 2 15 30 1 16 32 1 17 18 1 17 24 1 18 29 1 19 20 1 19 29 1 20 31 1 21 26 1 21 27 1 22 23 1 22 31 1 23 34 1 24 25 1 25 33 1 26 28 1 27 34 1 28 30 1 29 33 1 30 34 1 31 32 1 32 33 1', 'C30H48O2', 440.336, 'C', 'cpb06_775_2', 4638, '', '', '1', 47, NULL, NULL),
(18455, 'ulmuestone', '3a-hydroxy-11a-(4-hydroxy-3-methoxy)benzoyloxybauer-1-one', 'Terpenoids', 'Triterpenoids', 'Baueranes', '[H][C@@:5]56[CH2:6][CH:7]=[C:8]4[C@@:14]2([CH3:26])[CH2:15][CH2:16][C@@:17]1([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]1([H])[C@:13]2([CH3:27])[CH2:12][C@@H:11](O[C:11001](=O)[c:11002]3[cH:11007][cH:11006][c:11005](O)[c:11004](O[CH3:11401])[cH:11003]3)[C@:9]4([H])[C@@:10]5([CH3:25])[C:1](=O)[CH2:2][C@@H:3](O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC=C4[C@@]2(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]1([H])[C@]2(C)C[C@@H](OC(=O)c3ccc(O)c(OC)c3)[C@]4([H])[C@@]5(C)C(=O)C[C@@H](O)[C@]6(C)C', '[H][C@@:50]56[CH2:24][CH:119]=[C:144]4[C@@:42]2([CH3:25])[CH2:29][CH2:32][C@@:32]1([CH3:38])[CH2:38][CH2:29][C@@H:32]([CH3:22])[C@H:36]([CH3:26])[C@@:54]1([H])[C@:39]2([CH3:23])[CH2:42][C@@H:69](O[C:165](=O)[c:123]3[cH:124][cH:114][c:150](O)[c:146](O[CH3:56])[cH:112]3)[C@:48]4([H])[C@@:50]5([CH3:12])[C:213](=O)[CH2:46][C@@H:79](O)[C@:39]6([CH3:28])[CH3:16]', '47 52 H 16.58 -15.79 H 17.80 -13.58 H 21.50 -11.63 C:11401 10.55 -8.37 C:30 22.74 -6.83 C:29 20.26 -8.25 C:23 16.17 -16.58 C:24 14.41 -16.58 C:28 22.74 -9.69 C:26 20.26 -13.95 C:27 20.26 -9.71 C:25 16.58 -11.84 O 17.80 -8.34 O 15.35 -11.16 O 11.78 -6.26 O 12.91 -15.37 C:7 19.04 -14.68 C:11006 14.18 -6.26 C:11007 15.39 -6.95 C:11003 14.18 -9.02 C:6 17.80 -15.37 C:21 23.98 -8.97 C:22 23.98 -10.39 C:16 22.74 -12.55 C:15 21.50 -13.27 C:2 14.11 -13.27 C:12 19.04 -10.39 O 11.78 -9.05 O 16.58 -10.41 C:11001 16.58 -9.02 C:1 15.35 -12.55 C:8 19.04 -13.27 C:11005 12.98 -6.95 C:11002 15.39 -8.34 C:11004 12.98 -8.34 C:20 22.74 -8.25 C:19 21.50 -8.97 C:3 14.11 -14.68 C:11 17.80 -11.12 C:4 15.35 -15.37 C:17 22.74 -11.12 C:14 20.26 -12.55 C:5 16.58 -14.68 C:9 17.80 -12.55 C:13 20.26 -11.12 C:18 21.50 -10.39 C:10 16.58 -13.27 43 1 -2 44 2 -2 46 3 -1 4 28 1 36 5 -2 37 6 -1 40 7 -2 40 8 -1 41 9 -1 42 10 -1 45 11 -2 47 12 -1 13 30 2 14 31 2 15 33 1 38 16 -2 17 21 1 17 32 2 18 19 2 18 33 1 19 34 1 20 34 2 20 35 1 21 43 1 22 23 1 22 36 1 23 41 1 24 25 1 24 41 1 25 42 1 26 31 1 26 38 1 27 39 1 27 45 1 28 35 1 29 30 1 39 29 -2 30 34 1 31 47 1 32 42 1 32 44 1 33 35 2 36 37 1 37 46 1 38 40 1 39 44 1 40 43 1 41 46 1 42 45 1 43 47 1 44 47 1 45 46 1', '47 52 H 16.58 -15.79 H 17.80 -13.58 H 21.50 -11.63 C 10.55 -8.37 C 22.74 -6.83 C 20.26 -8.25 C 16.17 -16.58 C 14.41 -16.58 C 22.74 -9.69 C 20.26 -13.95 C 20.26 -9.71 C 16.58 -11.84 O 17.80 -8.34 O 15.35 -11.16 O 11.78 -6.26 O 12.91 -15.37 C 19.04 -14.68 C 14.18 -6.26 C 15.39 -6.95 C 14.18 -9.02 C 17.80 -15.37 C 23.98 -8.97 C 23.98 -10.39 C 22.74 -12.55 C 21.50 -13.27 C 14.11 -13.27 C 19.04 -10.39 O 11.78 -9.05 O 16.58 -10.41 C 16.58 -9.02 C 15.35 -12.55 C 19.04 -13.27 C 12.98 -6.95 C 15.39 -8.34 C 12.98 -8.34 C 22.74 -8.25 C 21.50 -8.97 C 14.11 -14.68 C 17.80 -11.12 C 15.35 -15.37 C 22.74 -11.12 C 20.26 -12.55 C 16.58 -14.68 C 17.80 -12.55 C 20.26 -11.12 C 21.50 -10.39 C 16.58 -13.27 43 1 -2 44 2 -2 46 3 -1 4 28 1 36 5 -2 37 6 -1 40 7 -2 40 8 -1 41 9 -1 42 10 -1 45 11 -2 47 12 -1 13 30 2 14 31 2 15 33 1 38 16 -2 17 21 1 17 32 2 18 19 2 18 33 1 19 34 1 20 34 2 20 35 1 21 43 1 22 23 1 22 36 1 23 41 1 24 25 1 24 41 1 25 42 1 26 31 1 26 38 1 27 39 1 27 45 1 28 35 1 29 30 1 39 29 -2 30 34 1 31 47 1 32 42 1 32 44 1 33 35 2 36 37 1 37 46 1 38 40 1 39 44 1 40 43 1 41 46 1 42 45 1 43 47 1 44 47 1 45 46 1', '47 52 H 16.58 -15.79 H 17.80 -13.58 H 21.50 -11.63 C:56 10.55 -8.37 C:22 22.74 -6.83 C:26 20.26 -8.25 C:28 16.17 -16.58 C:16 14.41 -16.58 C:38 22.74 -9.69 C:25 20.26 -13.95 C:23 20.26 -9.71 C:12 16.58 -11.84 O 17.80 -8.34 O 15.35 -11.16 O 11.78 -6.26 O 12.91 -15.37 C:119 19.04 -14.68 C:114 14.18 -6.26 C:124 15.39 -6.95 C:112 14.18 -9.02 C:24 17.80 -15.37 C:29 23.98 -8.97 C:38 23.98 -10.39 C:32 22.74 -12.55 C:29 21.50 -13.27 C:46 14.11 -13.27 C:42 19.04 -10.39 O 11.78 -9.05 O 16.58 -10.41 C:165 16.58 -9.02 C:213 15.35 -12.55 C:144 19.04 -13.27 C:150 12.98 -6.95 C:123 15.39 -8.34 C:146 12.98 -8.34 C:32 22.74 -8.25 C:36 21.50 -8.97 C:79 14.11 -14.68 C:69 17.80 -11.12 C:39 15.35 -15.37 C:32 22.74 -11.12 C:42 20.26 -12.55 C:50 16.58 -14.68 C:48 17.80 -12.55 C:39 20.26 -11.12 C:54 21.50 -10.39 C:50 16.58 -13.27 43 1 -2 44 2 -2 46 3 -1 4 28 1 36 5 -2 37 6 -1 40 7 -2 40 8 -1 41 9 -1 42 10 -1 45 11 -2 47 12 -1 13 30 2 14 31 2 15 33 1 38 16 -2 17 21 1 17 32 2 18 19 2 18 33 1 19 34 1 20 34 2 20 35 1 21 43 1 22 23 1 22 36 1 23 41 1 24 25 1 24 41 1 25 42 1 26 31 1 26 38 1 27 39 1 27 45 1 28 35 1 29 30 1 39 29 -2 30 34 1 31 47 1 32 42 1 32 44 1 33 35 2 36 37 1 37 46 1 38 40 1 39 44 1 40 43 1 41 46 1 42 45 1 43 47 1 44 47 1 45 46 1', 'C38H54O6', 606.427, 'C', 'cpb06_775_3', 4638, 'Error in the structure in paper', '', '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
(18456, 'Baibutoside', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]57[CH2:7][C@H:6](O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O)[C@@:5]4([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[CH2:204][C@:203](O)([CH2:205]O)[C@H:202]3O)[CH2:2][CH2:1][C@@:10]46[CH2:19][C@@:9]56[CH2:11][CH2:12][C@@:13]8([CH3:18])[C@@:14]7([CH3:30])[CH2:15][C@H:16](O)[C@:17]8([H])[C@@:20]9([CH3:21])[CH2:22][CH2:23][C@@H:24]([C:25]([CH3:26])([CH3:27])O)O9', '[H][C@@]57C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4([H])[C@](C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@](O)(CO)[C@H]3O)CC[C@@]46C[C@@]56CC[C@@]8(C)[C@@]7(C)C[C@H](O)[C@]8([H])[C@@]9(C)CC[C@@H](C(C)(C)O)O9', '[H][C@@:45]57[CH2:35][C@H:79](O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[C@@:53]4([H])[C@:43]([CH3:17])([CH3:28])[C@@H:89](O[C@@H:106]2O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:79]2O[C@@H:111]3O[CH2:76][C@:81](O)([CH2:66]O)[C@H:78]3O)[CH2:30][CH2:32][C@@:29]46[CH2:29][C@@:21]56[CH2:26][CH2:33][C@@:46]8([CH3:21])[C@@:45]7([CH3:20])[CH2:46][C@H:73](O)[C@:58]8([H])[C@@:87]9([CH3:29])[CH2:35][CH2:27][C@@H:82]([C:71]([CH3:28])([CH3:27])O)O9', '67 75 H 20.72 -10.44 H 23.20 -9.85 H 18.25 -14.08 C:26 26.26 -3.55 C:27 27.55 -5.53 C:29 16.07 -14.91 C:28 17.83 -14.87 C:21 24.95 -8.44 C:18 21.97 -7.97 C:30 21.97 -12.23 O 24.39 -13.65 O 6.98 -17.04 O 9.67 -10.85 O 25.57 -10.12 O 22.02 -19.25 O 24.42 -17.82 O 9.67 -13.65 O 19.55 -17.86 O 11.78 -18.07 O 27.42 -4.14 O 9.87 -18.73 C:306 24.39 -15.05 C:205 8.06 -17.93 C:23 23.80 -5.30 C:2 15.77 -11.55 C:22 22.98 -6.42 C:1 17.00 -10.85 C:12 20.72 -8.64 C:11 19.55 -9.38 C:105 12.10 -10.85 C:204 8.67 -16.22 C:15 23.32 -11.25 C:7 20.72 -12.95 C:19 18.25 -10.12 O 13.32 -11.55 O 9.61 -15.18 O 21.97 -15.05 O 14.54 -13.65 O 19.55 -15.08 O 12.10 -15.05 O 25.11 -7.17 C:104 10.89 -11.55 C:16 24.18 -10.12 C:303 22.02 -17.86 C:304 23.20 -17.14 C:103 10.89 -12.95 C:302 20.77 -17.14 C:305 23.20 -15.75 C:202 10.74 -17.14 C:3 15.77 -12.95 C:24 25.11 -5.75 C:6 19.55 -13.68 C:201 10.89 -15.75 C:301 20.77 -15.75 C:101 13.32 -12.95 C:102 12.10 -13.65 C:25 26.26 -4.94 C:4 17.00 -13.68 C:203 9.37 -17.43 C:20 23.76 -7.57 C:8 20.72 -11.55 C:13 21.97 -9.38 C:14 21.97 -10.85 C:17 23.32 -8.91 C:5 18.25 -12.95 C:9 19.55 -10.85 C:10 18.25 -11.55 61 1 -1 64 2 -2 65 3 -2 4 57 1 5 57 1 58 6 -1 58 7 -2 60 8 -2 62 9 -1 63 10 -2 11 22 1 12 23 1 42 13 -2 43 14 -1 44 15 -2 45 16 -1 46 17 -1 47 18 -1 49 19 -2 20 57 1 59 21 -2 48 22 -2 59 23 -1 24 26 1 24 51 1 25 27 1 25 50 1 26 60 1 27 67 1 28 29 1 28 62 1 29 66 1 30 35 1 30 42 1 31 36 1 31 59 1 32 43 1 32 63 1 33 52 1 33 61 1 66 34 -1 67 34 -1 35 55 1 36 53 1 37 48 1 37 54 1 50 38 -1 55 38 -1 52 39 -2 54 39 -2 53 40 -1 56 40 -2 41 51 1 41 60 1 42 46 1 43 64 1 44 45 1 44 47 1 45 48 1 46 56 1 47 54 1 49 53 1 49 59 1 50 58 1 51 57 -1 52 65 1 55 56 1 58 65 1 60 64 1 61 63 1 61 66 1 62 63 1 62 64 1 65 67 1 66 67 1', '67 75 H 20.72 -10.44 H 23.20 -9.85 H 18.25 -14.08 C 26.26 -3.55 C 27.55 -5.53 C 16.07 -14.91 C 17.83 -14.87 C 24.95 -8.44 C 21.97 -7.97 C 21.97 -12.23 O 24.39 -13.65 O 6.98 -17.04 O 9.67 -10.85 O 25.57 -10.12 O 22.02 -19.25 O 24.42 -17.82 O 9.67 -13.65 O 19.55 -17.86 O 11.78 -18.07 O 27.42 -4.14 O 9.87 -18.73 C 24.39 -15.05 C 8.06 -17.93 C 23.80 -5.30 C 15.77 -11.55 C 22.98 -6.42 C 17.00 -10.85 C 20.72 -8.64 C 19.55 -9.38 C 12.10 -10.85 C 8.67 -16.22 C 23.32 -11.25 C 20.72 -12.95 C 18.25 -10.12 O 13.32 -11.55 O 9.61 -15.18 O 21.97 -15.05 O 14.54 -13.65 O 19.55 -15.08 O 12.10 -15.05 O 25.11 -7.17 C 10.89 -11.55 C 24.18 -10.12 C 22.02 -17.86 C 23.20 -17.14 C 10.89 -12.95 C 20.77 -17.14 C 23.20 -15.75 C 10.74 -17.14 C 15.77 -12.95 C 25.11 -5.75 C 19.55 -13.68 C 10.89 -15.75 C 20.77 -15.75 C 13.32 -12.95 C 12.10 -13.65 C 26.26 -4.94 C 17.00 -13.68 C 9.37 -17.43 C 23.76 -7.57 C 20.72 -11.55 C 21.97 -9.38 C 21.97 -10.85 C 23.32 -8.91 C 18.25 -12.95 C 19.55 -10.85 C 18.25 -11.55 61 1 -1 64 2 -2 65 3 -2 4 57 1 5 57 1 58 6 -1 58 7 -2 60 8 -2 62 9 -1 63 10 -2 11 22 1 12 23 1 42 13 -2 43 14 -1 44 15 -2 45 16 -1 46 17 -1 47 18 -1 49 19 -2 20 57 1 59 21 -2 48 22 -2 59 23 -1 24 26 1 24 51 1 25 27 1 25 50 1 26 60 1 27 67 1 28 29 1 28 62 1 29 66 1 30 35 1 30 42 1 31 36 1 31 59 1 32 43 1 32 63 1 33 52 1 33 61 1 66 34 -1 67 34 -1 35 55 1 36 53 1 37 48 1 37 54 1 50 38 -1 55 38 -1 52 39 -2 54 39 -2 53 40 -1 56 40 -2 41 51 1 41 60 1 42 46 1 43 64 1 44 45 1 44 47 1 45 48 1 46 56 1 47 54 1 49 53 1 49 59 1 50 58 1 51 57 -1 52 65 1 55 56 1 58 65 1 60 64 1 61 63 1 61 66 1 62 63 1 62 64 1 65 67 1 66 67 1', '67 75 H 20.72 -10.44 H 23.20 -9.85 H 18.25 -14.08 C:28 26.26 -3.55 C:27 27.55 -5.53 C:17 16.07 -14.91 C:28 17.83 -14.87 C:29 24.95 -8.44 C:21 21.97 -7.97 C:20 21.97 -12.23 O 24.39 -13.65 O 6.98 -17.04 O 9.67 -10.85 O 25.57 -10.12 O 22.02 -19.25 O 24.42 -17.82 O 9.67 -13.65 O 19.55 -17.86 O 11.78 -18.07 O 27.42 -4.14 O 9.87 -18.73 C:63 24.39 -15.05 C:66 8.06 -17.93 C:27 23.80 -5.30 C:30 15.77 -11.55 C:35 22.98 -6.42 C:32 17.00 -10.85 C:33 20.72 -8.64 C:26 19.55 -9.38 C:67 12.10 -10.85 C:76 8.67 -16.22 C:46 23.32 -11.25 C:35 20.72 -12.95 C:29 18.25 -10.12 O 13.32 -11.55 O 9.61 -15.18 O 21.97 -15.05 O 14.54 -13.65 O 19.55 -15.08 O 12.10 -15.05 O 25.11 -7.17 C:71 10.89 -11.55 C:73 24.18 -10.12 C:79 22.02 -17.86 C:72 23.20 -17.14 C:79 10.89 -12.95 C:76 20.77 -17.14 C:78 23.20 -15.75 C:78 10.74 -17.14 C:89 15.77 -12.95 C:82 25.11 -5.75 C:79 19.55 -13.68 C:111 10.89 -15.75 C:105 20.77 -15.75 C:106 13.32 -12.95 C:79 12.10 -13.65 C:71 26.26 -4.94 C:43 17.00 -13.68 C:81 9.37 -17.43 C:87 23.76 -7.57 C:45 20.72 -11.55 C:46 21.97 -9.38 C:45 21.97 -10.85 C:58 23.32 -8.91 C:53 18.25 -12.95 C:21 19.55 -10.85 C:29 18.25 -11.55 61 1 -1 64 2 -2 65 3 -2 4 57 1 5 57 1 58 6 -1 58 7 -2 60 8 -2 62 9 -1 63 10 -2 11 22 1 12 23 1 42 13 -2 43 14 -1 44 15 -2 45 16 -1 46 17 -1 47 18 -1 49 19 -2 20 57 1 59 21 -2 48 22 -2 59 23 -1 24 26 1 24 51 1 25 27 1 25 50 1 26 60 1 27 67 1 28 29 1 28 62 1 29 66 1 30 35 1 30 42 1 31 36 1 31 59 1 32 43 1 32 63 1 33 52 1 33 61 1 66 34 -1 67 34 -1 35 55 1 36 53 1 37 48 1 37 54 1 50 38 -1 55 38 -1 52 39 -2 54 39 -2 53 40 -1 56 40 -2 41 51 1 41 60 1 42 46 1 43 64 1 44 45 1 44 47 1 45 48 1 46 56 1 47 54 1 49 53 1 49 59 1 50 58 1 51 57 -1 52 65 1 55 56 1 58 65 1 60 64 1 61 63 1 61 66 1 62 63 1 62 64 1 65 67 1 66 67 1', 'C46H76O18', 916.505, 'P', 'cb06_923_5', 4639, '', '', '1', 47, NULL, NULL),
(18457, 'Cycloorbicoside D', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]35[CH2:7][C@H:6](O)[C@@:5]2([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@:13]6([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH:23](O)[CH:24](O)[C:25]([CH3:26])([CH3:27])O)[C@@H:16](O)[CH2:15][C@@:14]56[CH3:30]', '[H][C@@]35C[C@H](O)[C@@]2([H])[C@@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]24C[C@@]34CC[C@]6(C)[C@@]([H])([C@H](C)CC(O)C(O)C(C)(C)O)[C@@H](O)C[C@@]56C', '[H][C@@:47]35[CH2:38][C@H:68](O)[C@@:54]2([H])[C@@:43]([CH3:29])([CH3:20])[C@@H:89](O[C@@H:107]1O[CH2:67][C@@H:71](O)[C@H:78](O)[C@H:76]1O)[CH2:29][CH2:32][C@@:30]24[CH2:30][C@@:21]34[CH2:26][CH2:33][C@:46]6([CH3:19])[C@@:57]([H])([C@H:27]([CH3:20])[CH2:43][CH:73](O)[CH:79](O)[C:74]([CH3:25])([CH3:29])O)[C@@H:72](O)[CH2:48][C@@:47]56[CH3:17]', '48 53 H 18.18 -11.02 H 20.62 -10.45 H 15.71 -14.71 C:21 20.29 -7.12 C:26 27.43 -9.43 C:27 25.55 -11.11 C:28 15.29 -15.51 C:29 13.52 -15.55 C:18 19.46 -8.56 C:30 19.46 -12.83 O 7.11 -11.43 O 23.39 -10.10 O 22.86 -10.71 O 17.00 -15.72 O 7.11 -14.24 O 9.55 -15.66 O 25.47 -7.32 O 26.93 -10.76 C:2 13.21 -12.12 C:1 14.46 -11.43 C:12 18.18 -9.26 C:11 16.97 -10.00 C:105 9.55 -11.43 C:22 22.67 -7.87 C:7 18.18 -13.58 C:15 20.77 -11.85 C:19 15.71 -10.71 O 10.77 -12.14 O 12.00 -14.24 C:20 21.24 -8.20 C:104 8.33 -12.14 C:23 23.62 -8.96 C:16 21.65 -10.71 C:6 16.97 -14.31 C:103 8.33 -13.55 C:102 9.55 -14.24 C:24 25.03 -8.66 C:3 13.21 -13.58 C:101 10.77 -13.55 C:25 25.99 -9.72 C:4 14.46 -14.31 C:8 18.18 -12.12 C:17 20.77 -9.55 C:13 19.43 -10.00 C:14 19.43 -11.43 C:5 15.71 -13.58 C:9 16.97 -11.43 C:10 15.71 -12.12 42 1 -1 43 2 -2 46 3 -2 30 4 -2 5 40 1 6 40 1 41 7 -2 41 8 -1 44 9 -1 45 10 -2 31 11 -2 12 32 1 33 13 -1 34 14 -2 35 15 -1 36 16 -2 17 37 1 18 40 1 19 20 1 19 38 1 20 48 1 21 22 1 21 44 1 22 47 1 23 28 1 23 31 1 24 30 1 24 32 1 25 34 1 25 42 1 26 33 1 26 45 1 47 27 -1 48 27 -1 28 39 1 38 29 -1 39 29 -1 30 43 1 31 35 1 32 37 1 33 43 1 34 46 1 35 36 1 36 39 1 37 40 1 38 41 1 41 46 1 42 45 1 42 47 1 43 44 1 44 45 1 46 48 1 47 48 1', '48 53 H 18.18 -11.02 H 20.62 -10.45 H 15.71 -14.71 C 20.29 -7.12 C 27.43 -9.43 C 25.55 -11.11 C 15.29 -15.51 C 13.52 -15.55 C 19.46 -8.56 C 19.46 -12.83 O 7.11 -11.43 O 23.39 -10.10 O 22.86 -10.71 O 17.00 -15.72 O 7.11 -14.24 O 9.55 -15.66 O 25.47 -7.32 O 26.93 -10.76 C 13.21 -12.12 C 14.46 -11.43 C 18.18 -9.26 C 16.97 -10.00 C 9.55 -11.43 C 22.67 -7.87 C 18.18 -13.58 C 20.77 -11.85 C 15.71 -10.71 O 10.77 -12.14 O 12.00 -14.24 C 21.24 -8.20 C 8.33 -12.14 C 23.62 -8.96 C 21.65 -10.71 C 16.97 -14.31 C 8.33 -13.55 C 9.55 -14.24 C 25.03 -8.66 C 13.21 -13.58 C 10.77 -13.55 C 25.99 -9.72 C 14.46 -14.31 C 18.18 -12.12 C 20.77 -9.55 C 19.43 -10.00 C 19.43 -11.43 C 15.71 -13.58 C 16.97 -11.43 C 15.71 -12.12 42 1 -1 43 2 -2 46 3 -2 30 4 -2 5 40 1 6 40 1 41 7 -2 41 8 -1 44 9 -1 45 10 -2 31 11 -2 12 32 1 33 13 -1 34 14 -2 35 15 -1 36 16 -2 17 37 1 18 40 1 19 20 1 19 38 1 20 48 1 21 22 1 21 44 1 22 47 1 23 28 1 23 31 1 24 30 1 24 32 1 25 34 1 25 42 1 26 33 1 26 45 1 47 27 -1 48 27 -1 28 39 1 38 29 -1 39 29 -1 30 43 1 31 35 1 32 37 1 33 43 1 34 46 1 35 36 1 36 39 1 37 40 1 38 41 1 41 46 1 42 45 1 42 47 1 43 44 1 44 45 1 46 48 1 47 48 1', '48 53 H 18.18 -11.02 H 20.62 -10.45 H 15.71 -14.71 C:20 20.29 -7.12 C:25 27.43 -9.43 C:29 25.55 -11.11 C:29 15.29 -15.51 C:20 13.52 -15.55 C:19 19.46 -8.56 C:17 19.46 -12.83 O 7.11 -11.43 O 23.39 -10.10 O 22.86 -10.71 O 17.00 -15.72 O 7.11 -14.24 O 9.55 -15.66 O 25.47 -7.32 O 26.93 -10.76 C:29 13.21 -12.12 C:32 14.46 -11.43 C:33 18.18 -9.26 C:26 16.97 -10.00 C:67 9.55 -11.43 C:43 22.67 -7.87 C:38 18.18 -13.58 C:48 20.77 -11.85 C:30 15.71 -10.71 O 10.77 -12.14 O 12.00 -14.24 C:27 21.24 -8.20 C:71 8.33 -12.14 C:73 23.62 -8.96 C:72 21.65 -10.71 C:68 16.97 -14.31 C:78 8.33 -13.55 C:76 9.55 -14.24 C:79 25.03 -8.66 C:89 13.21 -13.58 C:107 10.77 -13.55 C:74 25.99 -9.72 C:43 14.46 -14.31 C:47 18.18 -12.12 C:57 20.77 -9.55 C:46 19.43 -10.00 C:47 19.43 -11.43 C:54 15.71 -13.58 C:21 16.97 -11.43 C:30 15.71 -12.12 42 1 -1 43 2 -2 46 3 -2 30 4 -2 5 40 1 6 40 1 41 7 -2 41 8 -1 44 9 -1 45 10 -2 31 11 -2 12 32 1 33 13 -1 34 14 -2 35 15 -1 36 16 -2 17 37 1 18 40 1 19 20 1 19 38 1 20 48 1 21 22 1 21 44 1 22 47 1 23 28 1 23 31 1 24 30 1 24 32 1 25 34 1 25 42 1 26 33 1 26 45 1 47 27 -1 48 27 -1 28 39 1 38 29 -1 39 29 -1 30 43 1 31 35 1 32 37 1 33 43 1 34 46 1 35 36 1 36 39 1 37 40 1 38 41 1 41 46 1 42 45 1 42 47 1 43 44 1 44 45 1 46 48 1 47 48 1', 'C35H60O10', 640.392, 'P', 'cnc05_429_1', 4640, '', '', '1', 47, NULL, NULL),
(18458, 'Cycloorbigenin C', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]24[CH2:7][C@H:6](O)[C@@:5]1([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]13[CH2:19][C@@:9]23[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH:23](O)[CH:24](O)[C:25]([CH3:27])([CH3:26])O)[C@@H:16](O)[CH2:15][C@@:14]45[CH3:30]', '[H][C@@]24C[C@H](O)[C@@]1([H])[C@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]5(C)[C@@]([H])([C@H](C)CC(O)C(O)C(C)(C)O)[C@@H](O)C[C@@]45C', '[H][C@@:47]24[CH2:39][C@H:68](O)[C@@:54]1([H])[C@:43]([CH3:20])([CH3:29])[C@@H:78](O)[CH2:31][CH2:33][C@@:30]13[CH2:30][C@@:21]23[CH2:26][CH2:33][C@:46]5([CH3:19])[C@@:58]([H])([C@H:27]([CH3:20])[CH2:43][CH:73](O)[CH:79](O)[C:74]([CH3:29])([CH3:25])O)[C@@H:72](O)[CH2:48][C@@:47]45[CH3:16]', '39 43 H 15.69 -11.04 H 18.13 -10.46 H 13.21 -14.73 C:21 17.80 -7.13 C:27 23.07 -11.13 C:26 24.95 -9.44 C:29 11.02 -15.57 C:28 12.79 -15.53 C:18 16.97 -8.57 C:30 16.97 -12.85 O 20.90 -10.11 O 9.50 -14.26 O 20.37 -10.73 O 14.50 -15.74 O 22.99 -7.33 O 24.45 -10.78 C:2 10.71 -12.14 C:1 11.96 -11.45 C:12 15.69 -9.27 C:11 14.47 -10.01 C:22 20.18 -7.88 C:7 15.69 -13.60 C:15 18.28 -11.87 C:19 13.21 -10.73 C:20 18.75 -8.21 C:23 21.13 -8.97 C:3 10.71 -13.60 C:16 19.16 -10.73 C:6 14.47 -14.33 C:24 22.55 -8.67 C:25 23.51 -9.73 C:4 11.96 -14.33 C:8 15.69 -12.14 C:17 18.28 -9.56 C:13 16.94 -10.01 C:14 16.94 -11.45 C:5 13.21 -13.60 C:9 14.47 -11.45 C:10 13.21 -12.14 33 1 -1 34 2 -2 37 3 -2 25 4 -2 5 31 1 6 31 1 32 7 -1 32 8 -2 35 9 -1 36 10 -2 11 26 1 27 12 -1 28 13 -1 29 14 -2 15 30 1 16 31 1 17 18 1 17 27 1 18 39 1 19 20 1 19 35 1 20 38 1 21 25 1 21 26 1 22 29 1 22 33 1 23 28 1 23 36 1 38 24 -1 39 24 -1 25 34 1 26 30 1 27 32 1 28 34 1 29 37 1 30 31 1 32 37 1 33 36 1 33 38 1 34 35 1 35 36 1 37 39 1 38 39 1', '39 43 H 15.69 -11.04 H 18.13 -10.46 H 13.21 -14.73 C 17.80 -7.13 C 23.07 -11.13 C 24.95 -9.44 C 11.02 -15.57 C 12.79 -15.53 C 16.97 -8.57 C 16.97 -12.85 O 20.90 -10.11 O 9.50 -14.26 O 20.37 -10.73 O 14.50 -15.74 O 22.99 -7.33 O 24.45 -10.78 C 10.71 -12.14 C 11.96 -11.45 C 15.69 -9.27 C 14.47 -10.01 C 20.18 -7.88 C 15.69 -13.60 C 18.28 -11.87 C 13.21 -10.73 C 18.75 -8.21 C 21.13 -8.97 C 10.71 -13.60 C 19.16 -10.73 C 14.47 -14.33 C 22.55 -8.67 C 23.51 -9.73 C 11.96 -14.33 C 15.69 -12.14 C 18.28 -9.56 C 16.94 -10.01 C 16.94 -11.45 C 13.21 -13.60 C 14.47 -11.45 C 13.21 -12.14 33 1 -1 34 2 -2 37 3 -2 25 4 -2 5 31 1 6 31 1 32 7 -1 32 8 -2 35 9 -1 36 10 -2 11 26 1 27 12 -1 28 13 -1 29 14 -2 15 30 1 16 31 1 17 18 1 17 27 1 18 39 1 19 20 1 19 35 1 20 38 1 21 25 1 21 26 1 22 29 1 22 33 1 23 28 1 23 36 1 38 24 -1 39 24 -1 25 34 1 26 30 1 27 32 1 28 34 1 29 37 1 30 31 1 32 37 1 33 36 1 33 38 1 34 35 1 35 36 1 37 39 1 38 39 1', '39 43 H 15.69 -11.04 H 18.13 -10.46 H 13.21 -14.73 C:20 17.80 -7.13 C:29 23.07 -11.13 C:25 24.95 -9.44 C:20 11.02 -15.57 C:29 12.79 -15.53 C:19 16.97 -8.57 C:16 16.97 -12.85 O 20.90 -10.11 O 9.50 -14.26 O 20.37 -10.73 O 14.50 -15.74 O 22.99 -7.33 O 24.45 -10.78 C:31 10.71 -12.14 C:33 11.96 -11.45 C:33 15.69 -9.27 C:26 14.47 -10.01 C:43 20.18 -7.88 C:39 15.69 -13.60 C:48 18.28 -11.87 C:30 13.21 -10.73 C:27 18.75 -8.21 C:73 21.13 -8.97 C:78 10.71 -13.60 C:72 19.16 -10.73 C:68 14.47 -14.33 C:79 22.55 -8.67 C:74 23.51 -9.73 C:43 11.96 -14.33 C:47 15.69 -12.14 C:58 18.28 -9.56 C:46 16.94 -10.01 C:47 16.94 -11.45 C:54 13.21 -13.60 C:21 14.47 -11.45 C:30 13.21 -12.14 33 1 -1 34 2 -2 37 3 -2 25 4 -2 5 31 1 6 31 1 32 7 -1 32 8 -2 35 9 -1 36 10 -2 11 26 1 27 12 -1 28 13 -1 29 14 -2 15 30 1 16 31 1 17 18 1 17 27 1 18 39 1 19 20 1 19 35 1 20 38 1 21 25 1 21 26 1 22 29 1 22 33 1 23 28 1 23 36 1 38 24 -1 39 24 -1 25 34 1 26 30 1 27 32 1 28 34 1 29 37 1 30 31 1 32 37 1 33 36 1 33 38 1 34 35 1 35 36 1 37 39 1 38 39 1', 'C30H52O6', 508.341, 'P', 'cnc05_429_2', 4640, '', '', '1', 47, NULL, NULL),
(18459, 'Cyclogaleginoside D', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]35[CH2:7][C@H:6](O)[C@@:5]2([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O[C:102001]([CH3:102002])=O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@@:13]6([CH3:18])[C@@:14]5([CH3:30])[CH2:15][C@H:16](O)[C@:17]6([H])[C@:20]8([CH3:21])[CH2:22][CH2:23][C@H:24]([C:25]([CH3:27])([CH3:26])O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]7O)O8', '[H][C@@]35C[C@H](O)[C@@]2([H])[C@@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(C)=O)CC[C@@]24C[C@@]34CC[C@@]6(C)[C@@]5(C)C[C@H](O)[C@]6([H])[C@]8(C)CC[C@H](C(C)(C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O8', '[H][C@@:49]35[CH2:39][C@H:70](O)[C@@:54]2([H])[C@@:43]([CH3:29])([CH3:21])[C@@H:92](O[C@@H:105]1O[CH2:67][C@@H:71](O)[C@H:75](O)[C@H:76]1O[C:170]([CH3:21])=O)[CH2:30][CH2:33][C@@:30]24[CH2:32][C@@:22]34[CH2:27][CH2:34][C@@:48]6([CH3:21])[C@@:47]5([CH3:16])[CH2:49][C@H:74](O)[C@:56]6([H])[C@:89]8([CH3:24])[CH2:28][CH2:24][C@H:86]([C:79]([CH3:23])([CH3:25])O[C@@H:99]7O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]7O)O8', '61 68 H 16.85 -11.98 H 19.29 -11.40 H 14.36 -15.64 C:102002 7.08 -18.73 C:27 23.67 -7.09 C:26 22.39 -5.12 C:28 13.95 -16.43 C:29 12.19 -16.47 C:21 21.08 -10.00 C:18 18.11 -9.54 C:30 18.14 -13.77 O 5.84 -16.65 O 25.15 -10.50 O 5.84 -12.41 O 15.65 -16.65 O 21.70 -11.67 O 28.40 -5.33 O 28.62 -8.10 O 5.84 -15.20 O 25.84 -4.12 C:206 26.30 -9.71 C:23 19.92 -6.85 C:2 11.89 -13.10 C:105 8.26 -12.41 C:22 19.10 -7.97 C:1 13.12 -12.41 C:12 16.85 -10.20 C:11 15.65 -10.93 C:7 16.85 -14.50 C:15 19.44 -12.80 C:19 14.36 -11.67 O 9.46 -13.10 O 8.26 -16.61 O 24.92 -7.71 O 10.68 -15.20 O 23.55 -5.71 O 21.25 -8.73 C:102001 7.08 -17.33 C:104 7.03 -13.10 C:6 15.65 -15.23 C:16 20.30 -11.67 C:203 27.23 -6.12 C:204 27.35 -7.51 C:103 7.03 -14.50 C:202 25.96 -5.52 C:205 26.19 -8.31 C:101 9.46 -14.50 C:201 24.81 -6.31 C:3 11.89 -14.50 C:24 21.25 -7.31 C:102 8.26 -15.20 C:25 22.39 -6.51 C:4 13.12 -15.23 C:20 19.88 -9.13 C:8 16.85 -13.10 C:13 18.11 -10.93 C:14 18.11 -12.41 C:17 19.44 -10.47 C:5 14.36 -14.50 C:9 15.65 -12.41 C:10 14.36 -13.10 55 1 -1 58 2 -2 59 3 -2 4 38 1 5 52 1 6 52 1 53 7 -2 53 8 -1 54 9 -1 56 10 -1 57 11 -2 12 38 2 13 21 1 39 14 -2 40 15 -2 41 16 -1 42 17 -1 43 18 -2 44 19 -1 45 20 -2 46 21 -1 22 25 1 22 50 1 23 26 1 23 49 1 24 32 1 24 39 1 25 54 1 26 61 1 27 28 1 27 56 1 28 60 1 29 40 1 29 55 1 30 41 1 30 57 1 60 31 -1 61 31 -1 32 47 1 33 38 1 51 33 -2 34 46 1 34 48 1 47 35 -1 49 35 -1 48 36 -1 36 52 1 37 50 1 37 54 1 39 44 1 40 59 1 41 58 1 42 43 1 42 45 1 43 46 1 44 51 1 45 48 1 47 51 1 49 53 1 50 52 -2 53 59 1 54 58 1 55 57 1 55 60 1 56 57 1 56 58 1 59 61 1 60 61 1', '61 68 H 16.85 -11.98 H 19.29 -11.40 H 14.36 -15.64 C 7.08 -18.73 C 23.67 -7.09 C 22.39 -5.12 C 13.95 -16.43 C 12.19 -16.47 C 21.08 -10.00 C 18.11 -9.54 C 18.14 -13.77 O 5.84 -16.65 O 25.15 -10.50 O 5.84 -12.41 O 15.65 -16.65 O 21.70 -11.67 O 28.40 -5.33 O 28.62 -8.10 O 5.84 -15.20 O 25.84 -4.12 C 26.30 -9.71 C 19.92 -6.85 C 11.89 -13.10 C 8.26 -12.41 C 19.10 -7.97 C 13.12 -12.41 C 16.85 -10.20 C 15.65 -10.93 C 16.85 -14.50 C 19.44 -12.80 C 14.36 -11.67 O 9.46 -13.10 O 8.26 -16.61 O 24.92 -7.71 O 10.68 -15.20 O 23.55 -5.71 O 21.25 -8.73 C 7.08 -17.33 C 7.03 -13.10 C 15.65 -15.23 C 20.30 -11.67 C 27.23 -6.12 C 27.35 -7.51 C 7.03 -14.50 C 25.96 -5.52 C 26.19 -8.31 C 9.46 -14.50 C 24.81 -6.31 C 11.89 -14.50 C 21.25 -7.31 C 8.26 -15.20 C 22.39 -6.51 C 13.12 -15.23 C 19.88 -9.13 C 16.85 -13.10 C 18.11 -10.93 C 18.11 -12.41 C 19.44 -10.47 C 14.36 -14.50 C 15.65 -12.41 C 14.36 -13.10 55 1 -1 58 2 -2 59 3 -2 4 38 1 5 52 1 6 52 1 53 7 -2 53 8 -1 54 9 -1 56 10 -1 57 11 -2 12 38 2 13 21 1 39 14 -2 40 15 -2 41 16 -1 42 17 -1 43 18 -2 44 19 -1 45 20 -2 46 21 -1 22 25 1 22 50 1 23 26 1 23 49 1 24 32 1 24 39 1 25 54 1 26 61 1 27 28 1 27 56 1 28 60 1 29 40 1 29 55 1 30 41 1 30 57 1 60 31 -1 61 31 -1 32 47 1 33 38 1 51 33 -2 34 46 1 34 48 1 47 35 -1 49 35 -1 48 36 -1 36 52 1 37 50 1 37 54 1 39 44 1 40 59 1 41 58 1 42 43 1 42 45 1 43 46 1 44 51 1 45 48 1 47 51 1 49 53 1 50 52 -2 53 59 1 54 58 1 55 57 1 55 60 1 56 57 1 56 58 1 59 61 1 60 61 1', '61 68 H 16.85 -11.98 H 19.29 -11.40 H 14.36 -15.64 C:21 7.08 -18.73 C:23 23.67 -7.09 C:25 22.39 -5.12 C:29 13.95 -16.43 C:21 12.19 -16.47 C:24 21.08 -10.00 C:21 18.11 -9.54 C:16 18.14 -13.77 O 5.84 -16.65 O 25.15 -10.50 O 5.84 -12.41 O 15.65 -16.65 O 21.70 -11.67 O 28.40 -5.33 O 28.62 -8.10 O 5.84 -15.20 O 25.84 -4.12 C:63 26.30 -9.71 C:24 19.92 -6.85 C:30 11.89 -13.10 C:67 8.26 -12.41 C:28 19.10 -7.97 C:33 13.12 -12.41 C:34 16.85 -10.20 C:27 15.65 -10.93 C:39 16.85 -14.50 C:49 19.44 -12.80 C:32 14.36 -11.67 O 9.46 -13.10 O 8.26 -16.61 O 24.92 -7.71 O 10.68 -15.20 O 23.55 -5.71 O 21.25 -8.73 C:170 7.08 -17.33 C:71 7.03 -13.10 C:70 15.65 -15.23 C:74 20.30 -11.67 C:78 27.23 -6.12 C:72 27.35 -7.51 C:75 7.03 -14.50 C:75 25.96 -5.52 C:78 26.19 -8.31 C:105 9.46 -14.50 C:99 24.81 -6.31 C:92 11.89 -14.50 C:86 21.25 -7.31 C:76 8.26 -15.20 C:79 22.39 -6.51 C:43 13.12 -15.23 C:89 19.88 -9.13 C:49 16.85 -13.10 C:48 18.11 -10.93 C:47 18.11 -12.41 C:56 19.44 -10.47 C:54 14.36 -14.50 C:22 15.65 -12.41 C:30 14.36 -13.10 55 1 -1 58 2 -2 59 3 -2 4 38 1 5 52 1 6 52 1 53 7 -2 53 8 -1 54 9 -1 56 10 -1 57 11 -2 12 38 2 13 21 1 39 14 -2 40 15 -2 41 16 -1 42 17 -1 43 18 -2 44 19 -1 45 20 -2 46 21 -1 22 25 1 22 50 1 23 26 1 23 49 1 24 32 1 24 39 1 25 54 1 26 61 1 27 28 1 27 56 1 28 60 1 29 40 1 29 55 1 30 41 1 30 57 1 60 31 -1 61 31 -1 32 47 1 33 38 1 51 33 -2 34 46 1 34 48 1 47 35 -1 49 35 -1 48 36 -1 36 52 1 37 50 1 37 54 1 39 44 1 40 59 1 41 58 1 42 43 1 42 45 1 43 46 1 44 51 1 45 48 1 47 51 1 49 53 1 50 52 -2 53 59 1 54 58 1 55 57 1 55 60 1 56 57 1 56 58 1 59 61 1 60 61 1', 'C43H70O15', 826.475, 'M', 'cnc06_310_1', 4641, '', '', '1', 47, NULL, NULL),
(18460, '', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]35[CH2:7][C@H:6](O)[C@@:5]2([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@@:13]6([CH3:18])[C@@:14]5([CH3:30])[CH2:15][C@H:16](O)[C@:17]6([H])[C@:20]8([CH3:21])[CH2:22][CH2:23][C@H:24]([C:25]([CH3:26])([CH3:27])O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]7O)O8', '[H][C@@]35C[C@H](O)[C@@]2([H])[C@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]24C[C@@]34CC[C@@]6(C)[C@@]5(C)C[C@H](O)[C@]6([H])[C@]8(C)CC[C@H](C(C)(C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O8', '[H][C@@:49]35[CH2:39][C@H:70](O)[C@@:55]2([H])[C@:43]([CH3:21])([CH3:29])[C@@H:90](O[C@@H:107]1O[CH2:67][C@@H:71](O)[C@H:78](O)[C@H:76]1O)[CH2:31][CH2:33][C@@:31]24[CH2:32][C@@:22]34[CH2:27][CH2:34][C@@:48]6([CH3:21])[C@@:47]5([CH3:17])[CH2:49][C@H:74](O)[C@:56]6([H])[C@:89]8([CH3:24])[CH2:28][CH2:24][C@H:86]([C:79]([CH3:21])([CH3:24])O[C@@H:99]7O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]7O)O8', '58 65 H 16.89 -13.04 H 19.33 -12.46 H 14.41 -16.69 C:26 22.44 -6.18 C:27 23.72 -8.15 C:29 12.24 -17.52 C:28 14.00 -17.48 C:21 21.13 -11.06 C:18 18.15 -10.60 C:30 18.18 -14.83 O 25.20 -11.56 O 5.87 -13.47 O 15.69 -17.69 O 21.75 -12.73 O 5.87 -16.26 O 28.44 -6.39 O 28.66 -9.16 O 8.31 -17.66 O 25.89 -5.18 C:206 26.35 -10.77 C:23 19.97 -7.91 C:2 11.94 -14.16 C:22 19.14 -9.03 C:1 13.17 -13.45 C:12 16.89 -11.26 C:11 15.69 -11.99 C:105 8.29 -13.47 C:7 16.89 -15.56 C:15 19.48 -13.86 C:19 14.41 -12.73 O 9.51 -14.16 O 24.97 -8.77 O 10.73 -16.26 O 23.60 -6.77 O 21.30 -9.79 C:104 7.08 -14.16 C:6 15.69 -16.29 C:16 20.35 -12.73 C:103 7.08 -15.56 C:203 27.28 -7.18 C:204 27.39 -8.57 C:102 8.29 -16.26 C:202 26.01 -6.58 C:205 26.24 -9.37 C:3 11.94 -15.56 C:24 21.30 -8.37 C:101 9.51 -15.56 C:201 24.86 -7.37 C:25 22.44 -7.57 C:4 13.17 -16.29 C:20 19.93 -10.19 C:8 16.89 -14.16 C:13 18.15 -11.99 C:14 18.15 -13.45 C:17 19.48 -11.53 C:5 14.41 -15.56 C:9 15.69 -13.45 C:10 14.41 -14.16 52 1 -1 55 2 -2 56 3 -2 4 49 1 5 49 1 50 6 -1 50 7 -2 51 8 -1 53 9 -1 54 10 -2 11 20 1 36 12 -2 37 13 -2 38 14 -1 39 15 -1 40 16 -1 41 17 -2 42 18 -2 43 19 -2 44 20 -1 21 23 1 21 46 1 22 24 1 22 45 1 23 51 1 24 58 1 25 26 1 25 53 1 26 57 1 27 31 1 27 36 1 28 37 1 28 52 1 29 38 1 29 54 1 57 30 -1 58 30 -1 31 47 1 32 44 1 32 48 1 45 33 -1 47 33 -1 48 34 -1 34 49 1 35 46 1 35 51 1 36 39 1 37 56 1 38 55 1 39 42 1 40 41 1 40 43 1 41 44 1 42 47 1 43 48 1 45 50 1 46 49 -2 50 56 1 51 55 1 52 54 1 52 57 1 53 54 1 53 55 1 56 58 1 57 58 1', '58 65 H 16.89 -13.04 H 19.33 -12.46 H 14.41 -16.69 C 22.44 -6.18 C 23.72 -8.15 C 12.24 -17.52 C 14.00 -17.48 C 21.13 -11.06 C 18.15 -10.60 C 18.18 -14.83 O 25.20 -11.56 O 5.87 -13.47 O 15.69 -17.69 O 21.75 -12.73 O 5.87 -16.26 O 28.44 -6.39 O 28.66 -9.16 O 8.31 -17.66 O 25.89 -5.18 C 26.35 -10.77 C 19.97 -7.91 C 11.94 -14.16 C 19.14 -9.03 C 13.17 -13.45 C 16.89 -11.26 C 15.69 -11.99 C 8.29 -13.47 C 16.89 -15.56 C 19.48 -13.86 C 14.41 -12.73 O 9.51 -14.16 O 24.97 -8.77 O 10.73 -16.26 O 23.60 -6.77 O 21.30 -9.79 C 7.08 -14.16 C 15.69 -16.29 C 20.35 -12.73 C 7.08 -15.56 C 27.28 -7.18 C 27.39 -8.57 C 8.29 -16.26 C 26.01 -6.58 C 26.24 -9.37 C 11.94 -15.56 C 21.30 -8.37 C 9.51 -15.56 C 24.86 -7.37 C 22.44 -7.57 C 13.17 -16.29 C 19.93 -10.19 C 16.89 -14.16 C 18.15 -11.99 C 18.15 -13.45 C 19.48 -11.53 C 14.41 -15.56 C 15.69 -13.45 C 14.41 -14.16 52 1 -1 55 2 -2 56 3 -2 4 49 1 5 49 1 50 6 -1 50 7 -2 51 8 -1 53 9 -1 54 10 -2 11 20 1 36 12 -2 37 13 -2 38 14 -1 39 15 -1 40 16 -1 41 17 -2 42 18 -2 43 19 -2 44 20 -1 21 23 1 21 46 1 22 24 1 22 45 1 23 51 1 24 58 1 25 26 1 25 53 1 26 57 1 27 31 1 27 36 1 28 37 1 28 52 1 29 38 1 29 54 1 57 30 -1 58 30 -1 31 47 1 32 44 1 32 48 1 45 33 -1 47 33 -1 48 34 -1 34 49 1 35 46 1 35 51 1 36 39 1 37 56 1 38 55 1 39 42 1 40 41 1 40 43 1 41 44 1 42 47 1 43 48 1 45 50 1 46 49 -2 50 56 1 51 55 1 52 54 1 52 57 1 53 54 1 53 55 1 56 58 1 57 58 1', '58 65 H 16.89 -13.04 H 19.33 -12.46 H 14.41 -16.69 C:21 22.44 -6.18 C:24 23.72 -8.15 C:21 12.24 -17.52 C:29 14.00 -17.48 C:24 21.13 -11.06 C:21 18.15 -10.60 C:17 18.18 -14.83 O 25.20 -11.56 O 5.87 -13.47 O 15.69 -17.69 O 21.75 -12.73 O 5.87 -16.26 O 28.44 -6.39 O 28.66 -9.16 O 8.31 -17.66 O 25.89 -5.18 C:63 26.35 -10.77 C:24 19.97 -7.91 C:31 11.94 -14.16 C:28 19.14 -9.03 C:33 13.17 -13.45 C:34 16.89 -11.26 C:27 15.69 -11.99 C:67 8.29 -13.47 C:39 16.89 -15.56 C:49 19.48 -13.86 C:32 14.41 -12.73 O 9.51 -14.16 O 24.97 -8.77 O 10.73 -16.26 O 23.60 -6.77 O 21.30 -9.79 C:71 7.08 -14.16 C:70 15.69 -16.29 C:74 20.35 -12.73 C:78 7.08 -15.56 C:78 27.28 -7.18 C:72 27.39 -8.57 C:76 8.29 -16.26 C:75 26.01 -6.58 C:78 26.24 -9.37 C:90 11.94 -15.56 C:86 21.30 -8.37 C:107 9.51 -15.56 C:99 24.86 -7.37 C:79 22.44 -7.57 C:43 13.17 -16.29 C:89 19.93 -10.19 C:49 16.89 -14.16 C:48 18.15 -11.99 C:47 18.15 -13.45 C:56 19.48 -11.53 C:55 14.41 -15.56 C:22 15.69 -13.45 C:31 14.41 -14.16 52 1 -1 55 2 -2 56 3 -2 4 49 1 5 49 1 50 6 -1 50 7 -2 51 8 -1 53 9 -1 54 10 -2 11 20 1 36 12 -2 37 13 -2 38 14 -1 39 15 -1 40 16 -1 41 17 -2 42 18 -2 43 19 -2 44 20 -1 21 23 1 21 46 1 22 24 1 22 45 1 23 51 1 24 58 1 25 26 1 25 53 1 26 57 1 27 31 1 27 36 1 28 37 1 28 52 1 29 38 1 29 54 1 57 30 -1 58 30 -1 31 47 1 32 44 1 32 48 1 45 33 -1 47 33 -1 48 34 -1 34 49 1 35 46 1 35 51 1 36 39 1 37 56 1 38 55 1 39 42 1 40 41 1 40 43 1 41 44 1 42 47 1 43 48 1 45 50 1 46 49 -2 50 56 1 51 55 1 52 54 1 52 57 1 53 54 1 53 55 1 56 58 1 57 58 1', 'C41H68O14', 784.454, 'M', 'cnc06_310_2', 4641, '', '', '1', 47, NULL, NULL),
(18461, 'Cyclogalegigenin', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]24[CH2:7][C@H:6](O)[C@@:5]1([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]13[CH2:19][C@@:9]23[CH2:11][CH2:12][C@@:13]5([CH3:18])[C@@:14]4([CH3:30])[CH2:15][C@H:16](O)[C@:17]5([H])[C@:20]6([CH3:21])[CH2:22][CH2:23][C@H:24]([C:25]([CH3:26])([CH3:27])O)O6', '[H][C@@]24C[C@H](O)[C@@]1([H])[C@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@@]5(C)[C@@]4(C)C[C@H](O)[C@]5([H])[C@]6(C)CC[C@H](C(C)(C)O)O6', '[H][C@@:47]24[CH2:39][C@H:68](O)[C@@:54]1([H])[C@:42]([CH3:20])([CH3:23])[C@@H:78](O)[CH2:31][CH2:33][C@@:30]13[CH2:31][C@@:21]23[CH2:26][CH2:33][C@@:45]5([CH3:22])[C@@:46]4([CH3:16])[CH2:47][C@H:73](O)[C@:58]5([H])[C@:87]6([CH3:29])[CH2:35][CH2:26][C@H:85]([C:70]([CH3:27])([CH3:28])O)O6', '38 43 H 16.90 -12.54 H 19.34 -11.96 H 14.41 -16.20 C:26 22.44 -5.68 C:27 23.72 -7.65 C:29 12.24 -17.03 C:28 14.00 -16.99 C:21 21.13 -10.56 C:18 18.16 -10.10 C:30 18.19 -14.33 O 10.73 -15.76 O 15.70 -17.21 O 21.75 -12.23 O 23.60 -6.27 C:2 11.94 -13.66 C:23 19.97 -7.41 C:22 19.15 -8.53 C:1 13.17 -12.97 C:12 16.90 -10.76 C:11 15.70 -11.49 C:7 16.90 -15.06 C:15 19.49 -13.36 C:19 14.41 -12.23 O 21.30 -9.29 C:3 11.94 -15.06 C:6 15.70 -15.79 C:16 20.35 -12.23 C:24 21.30 -7.87 C:25 22.44 -7.07 C:4 13.17 -15.79 C:20 19.93 -9.69 C:8 16.90 -13.66 C:13 18.16 -11.49 C:14 18.16 -12.97 C:17 19.49 -11.03 C:5 14.41 -15.06 C:9 15.70 -12.97 C:10 14.41 -13.66 32 1 -1 35 2 -2 36 3 -2 4 29 1 5 29 1 30 6 -1 30 7 -2 31 8 -1 33 9 -1 34 10 -2 25 11 -1 26 12 -2 27 13 -1 14 29 1 15 18 1 15 25 1 16 17 1 16 28 1 17 31 1 18 38 1 19 20 1 19 33 1 20 37 1 21 26 1 21 32 1 22 27 1 22 34 1 37 23 -1 38 23 -1 24 28 1 24 31 1 25 30 1 26 36 1 27 35 1 28 29 -2 30 36 1 31 35 1 32 34 1 32 37 1 33 34 1 33 35 1 36 38 1 37 38 1', '38 43 H 16.90 -12.54 H 19.34 -11.96 H 14.41 -16.20 C 22.44 -5.68 C 23.72 -7.65 C 12.24 -17.03 C 14.00 -16.99 C 21.13 -10.56 C 18.16 -10.10 C 18.19 -14.33 O 10.73 -15.76 O 15.70 -17.21 O 21.75 -12.23 O 23.60 -6.27 C 11.94 -13.66 C 19.97 -7.41 C 19.15 -8.53 C 13.17 -12.97 C 16.90 -10.76 C 15.70 -11.49 C 16.90 -15.06 C 19.49 -13.36 C 14.41 -12.23 O 21.30 -9.29 C 11.94 -15.06 C 15.70 -15.79 C 20.35 -12.23 C 21.30 -7.87 C 22.44 -7.07 C 13.17 -15.79 C 19.93 -9.69 C 16.90 -13.66 C 18.16 -11.49 C 18.16 -12.97 C 19.49 -11.03 C 14.41 -15.06 C 15.70 -12.97 C 14.41 -13.66 32 1 -1 35 2 -2 36 3 -2 4 29 1 5 29 1 30 6 -1 30 7 -2 31 8 -1 33 9 -1 34 10 -2 25 11 -1 26 12 -2 27 13 -1 14 29 1 15 18 1 15 25 1 16 17 1 16 28 1 17 31 1 18 38 1 19 20 1 19 33 1 20 37 1 21 26 1 21 32 1 22 27 1 22 34 1 37 23 -1 38 23 -1 24 28 1 24 31 1 25 30 1 26 36 1 27 35 1 28 29 -2 30 36 1 31 35 1 32 34 1 32 37 1 33 34 1 33 35 1 36 38 1 37 38 1', '38 43 H 16.90 -12.54 H 19.34 -11.96 H 14.41 -16.20 C:27 22.44 -5.68 C:28 23.72 -7.65 C:20 12.24 -17.03 C:23 14.00 -16.99 C:29 21.13 -10.56 C:22 18.16 -10.10 C:16 18.19 -14.33 O 10.73 -15.76 O 15.70 -17.21 O 21.75 -12.23 O 23.60 -6.27 C:31 11.94 -13.66 C:26 19.97 -7.41 C:35 19.15 -8.53 C:33 13.17 -12.97 C:33 16.90 -10.76 C:26 15.70 -11.49 C:39 16.90 -15.06 C:47 19.49 -13.36 C:31 14.41 -12.23 O 21.30 -9.29 C:78 11.94 -15.06 C:68 15.70 -15.79 C:73 20.35 -12.23 C:85 21.30 -7.87 C:70 22.44 -7.07 C:42 13.17 -15.79 C:87 19.93 -9.69 C:47 16.90 -13.66 C:45 18.16 -11.49 C:46 18.16 -12.97 C:58 19.49 -11.03 C:54 14.41 -15.06 C:21 15.70 -12.97 C:30 14.41 -13.66 32 1 -1 35 2 -2 36 3 -2 4 29 1 5 29 1 30 6 -1 30 7 -2 31 8 -1 33 9 -1 34 10 -2 25 11 -1 26 12 -2 27 13 -1 14 29 1 15 18 1 15 25 1 16 17 1 16 28 1 17 31 1 18 38 1 19 20 1 19 33 1 20 37 1 21 26 1 21 32 1 22 27 1 22 34 1 37 23 -1 38 23 -1 24 28 1 24 31 1 25 30 1 26 36 1 27 35 1 28 29 -2 30 36 1 31 35 1 32 34 1 32 37 1 33 34 1 33 35 1 36 38 1 37 38 1', 'C30H50O5', 490.342, 'M', 'cnc06_310_3', 4641, '', '', '1', 47, NULL, NULL),
(18462, 'Cycloascauloside A', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]46[CH2:7][C@H:6](O)[C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C:102001]([CH3:102002])=O)[CH2:2][CH2:1][C@@:10]35[CH2:19][C@@:9]45[CH2:11][CH2:12][C@@:13]7([CH3:18])[C@@:14]6([CH3:30])[CH2:15][C@H:16](O)[C@:17]7([H])[C@:20]8([CH3:21])[CH2:22][CH2:23][C@H:24]([C:25]([CH3:26])([CH3:27])O)O8', '[H][C@@]46C[C@H](O)[C@@]3([H])[C@](C)(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)CC[C@@]35C[C@@]45CC[C@@]7(C)[C@@]6(C)C[C@H](O)[C@]7([H])[C@]8(C)CC[C@H](C(C)(C)O)O8', '[H][C@@:46]46[CH2:38][C@H:68](O)[C@@:54]3([H])[C@:43]([CH3:20])([CH3:29])[C@@H:88](O[C@@H:105]2O[C@H:78]([CH2:68]O[C@@H:101]1O[C@@H:69]([CH3:18])[C@H:75](O)[C@@H:72](O)[C@H:72]1O)[C@@H:72](O)[C@H:79](O)[C@H:79]2O[C:170]([CH3:20])=O)[CH2:30][CH2:33][C@@:30]35[CH2:30][C@@:20]45[CH2:26][CH2:34][C@@:46]7([CH3:22])[C@@:46]6([CH3:16])[CH2:47][C@H:73](O)[C@:59]7([H])[C@:87]8([CH3:29])[CH2:35][CH2:26][C@H:85]([C:70]([CH3:28])([CH3:20])O)O8', '62 69 H 19.38 -11.66 H 21.81 -11.08 H 16.90 -15.36 C:102002 9.56 -18.43 C:206 9.49 -5.84 C:26 24.92 -4.84 C:27 26.20 -6.82 C:29 14.70 -16.19 C:28 16.49 -16.15 C:21 23.61 -9.70 C:18 20.63 -9.24 C:30 20.66 -13.48 O 8.35 -16.33 O 18.18 -16.36 O 24.23 -11.35 O 11.92 -4.44 O 14.32 -5.84 O 8.35 -12.09 O 14.32 -8.64 O 8.35 -14.93 O 26.08 -5.43 C:23 22.45 -6.58 C:2 14.40 -12.80 C:106 10.77 -10.69 C:22 21.63 -7.70 C:1 15.65 -12.09 C:12 19.38 -9.89 C:11 18.18 -10.61 C:7 19.38 -14.22 C:15 21.96 -12.49 C:19 16.90 -11.35 O 11.92 -9.99 O 10.77 -16.33 O 10.74 -7.94 O 11.95 -12.80 O 13.17 -14.93 O 23.78 -8.45 C:102001 9.56 -17.03 C:205 10.74 -6.54 C:6 18.18 -14.96 C:16 22.83 -11.35 C:204 11.92 -5.84 C:203 13.12 -6.54 C:104 9.54 -12.80 C:202 13.12 -7.94 C:103 9.54 -14.22 C:105 10.77 -12.09 C:201 11.92 -8.61 C:101 11.95 -14.22 C:3 14.40 -14.22 C:24 23.78 -7.04 C:102 10.77 -14.93 C:25 24.92 -6.23 C:4 15.65 -14.96 C:20 22.41 -8.83 C:8 19.38 -12.80 C:13 20.63 -10.61 C:14 20.63 -12.09 C:17 21.96 -10.16 C:5 16.90 -14.22 C:9 18.18 -12.09 C:10 16.90 -12.80 56 1 -1 59 2 -2 60 3 -2 4 38 1 39 5 -1 6 53 1 7 53 1 54 8 -1 54 9 -2 55 10 -1 57 11 -1 58 12 -2 13 38 2 40 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -1 46 20 -1 21 53 1 22 25 1 22 51 1 23 26 1 23 50 1 24 32 1 47 24 -1 25 55 1 26 62 1 27 28 1 27 57 1 28 61 1 29 40 1 29 56 1 30 41 1 30 58 1 61 31 -1 62 31 -1 48 32 -2 33 38 1 52 33 -2 34 39 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 55 1 39 42 1 40 60 1 41 59 1 42 43 1 43 45 1 44 46 1 44 47 1 45 48 1 46 52 1 49 52 1 50 54 1 51 53 -2 54 60 1 55 59 1 56 58 1 56 61 1 57 58 1 57 59 1 60 62 1 61 62 1', '62 69 H 19.38 -11.66 H 21.81 -11.08 H 16.90 -15.36 C 9.56 -18.43 C 9.49 -5.84 C 24.92 -4.84 C 26.20 -6.82 C 14.70 -16.19 C 16.49 -16.15 C 23.61 -9.70 C 20.63 -9.24 C 20.66 -13.48 O 8.35 -16.33 O 18.18 -16.36 O 24.23 -11.35 O 11.92 -4.44 O 14.32 -5.84 O 8.35 -12.09 O 14.32 -8.64 O 8.35 -14.93 O 26.08 -5.43 C 22.45 -6.58 C 14.40 -12.80 C 10.77 -10.69 C 21.63 -7.70 C 15.65 -12.09 C 19.38 -9.89 C 18.18 -10.61 C 19.38 -14.22 C 21.96 -12.49 C 16.90 -11.35 O 11.92 -9.99 O 10.77 -16.33 O 10.74 -7.94 O 11.95 -12.80 O 13.17 -14.93 O 23.78 -8.45 C 9.56 -17.03 C 10.74 -6.54 C 18.18 -14.96 C 22.83 -11.35 C 11.92 -5.84 C 13.12 -6.54 C 9.54 -12.80 C 13.12 -7.94 C 9.54 -14.22 C 10.77 -12.09 C 11.92 -8.61 C 11.95 -14.22 C 14.40 -14.22 C 23.78 -7.04 C 10.77 -14.93 C 24.92 -6.23 C 15.65 -14.96 C 22.41 -8.83 C 19.38 -12.80 C 20.63 -10.61 C 20.63 -12.09 C 21.96 -10.16 C 16.90 -14.22 C 18.18 -12.09 C 16.90 -12.80 56 1 -1 59 2 -2 60 3 -2 4 38 1 39 5 -1 6 53 1 7 53 1 54 8 -1 54 9 -2 55 10 -1 57 11 -1 58 12 -2 13 38 2 40 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -1 46 20 -1 21 53 1 22 25 1 22 51 1 23 26 1 23 50 1 24 32 1 47 24 -1 25 55 1 26 62 1 27 28 1 27 57 1 28 61 1 29 40 1 29 56 1 30 41 1 30 58 1 61 31 -1 62 31 -1 48 32 -2 33 38 1 52 33 -2 34 39 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 55 1 39 42 1 40 60 1 41 59 1 42 43 1 43 45 1 44 46 1 44 47 1 45 48 1 46 52 1 49 52 1 50 54 1 51 53 -2 54 60 1 55 59 1 56 58 1 56 61 1 57 58 1 57 59 1 60 62 1 61 62 1', '62 69 H 19.38 -11.66 H 21.81 -11.08 H 16.90 -15.36 C:20 9.56 -18.43 C:18 9.49 -5.84 C:28 24.92 -4.84 C:20 26.20 -6.82 C:20 14.70 -16.19 C:29 16.49 -16.15 C:29 23.61 -9.70 C:22 20.63 -9.24 C:16 20.66 -13.48 O 8.35 -16.33 O 18.18 -16.36 O 24.23 -11.35 O 11.92 -4.44 O 14.32 -5.84 O 8.35 -12.09 O 14.32 -8.64 O 8.35 -14.93 O 26.08 -5.43 C:26 22.45 -6.58 C:30 14.40 -12.80 C:68 10.77 -10.69 C:35 21.63 -7.70 C:33 15.65 -12.09 C:34 19.38 -9.89 C:26 18.18 -10.61 C:38 19.38 -14.22 C:47 21.96 -12.49 C:30 16.90 -11.35 O 11.92 -9.99 O 10.77 -16.33 O 10.74 -7.94 O 11.95 -12.80 O 13.17 -14.93 O 23.78 -8.45 C:170 9.56 -17.03 C:69 10.74 -6.54 C:68 18.18 -14.96 C:73 22.83 -11.35 C:75 11.92 -5.84 C:72 13.12 -6.54 C:72 9.54 -12.80 C:72 13.12 -7.94 C:79 9.54 -14.22 C:78 10.77 -12.09 C:101 11.92 -8.61 C:105 11.95 -14.22 C:88 14.40 -14.22 C:85 23.78 -7.04 C:79 10.77 -14.93 C:70 24.92 -6.23 C:43 15.65 -14.96 C:87 22.41 -8.83 C:46 19.38 -12.80 C:46 20.63 -10.61 C:46 20.63 -12.09 C:59 21.96 -10.16 C:54 16.90 -14.22 C:20 18.18 -12.09 C:30 16.90 -12.80 56 1 -1 59 2 -2 60 3 -2 4 38 1 39 5 -1 6 53 1 7 53 1 54 8 -1 54 9 -2 55 10 -1 57 11 -1 58 12 -2 13 38 2 40 14 -2 41 15 -1 42 16 -2 43 17 -1 44 18 -2 45 19 -1 46 20 -1 21 53 1 22 25 1 22 51 1 23 26 1 23 50 1 24 32 1 47 24 -1 25 55 1 26 62 1 27 28 1 27 57 1 28 61 1 29 40 1 29 56 1 30 41 1 30 58 1 61 31 -1 62 31 -1 48 32 -2 33 38 1 52 33 -2 34 39 1 34 48 1 35 47 1 35 49 1 49 36 -1 50 36 -1 37 51 1 37 55 1 39 42 1 40 60 1 41 59 1 42 43 1 43 45 1 44 46 1 44 47 1 45 48 1 46 52 1 49 52 1 50 54 1 51 53 -2 54 60 1 55 59 1 56 58 1 56 61 1 57 58 1 57 59 1 60 62 1 61 62 1', 'C44H72O15', 840.486, 'P', 'cnc06_445_1', 4642, '', '', '1', 47, NULL, NULL),
(18463, 'Cyclogalegigenin', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]24[CH2:7][C@H:6](O)[C@@:5]1([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]13[CH2:19][C@@:9]23[CH2:11][CH2:12][C@@:13]5([CH3:18])[C@@:14]4([CH3:30])[CH2:15][C@H:16](O)[C@:17]5([H])[C@:20]6([CH3:21])[CH2:22][CH2:23][C@H:24]([C:25]([CH3:27])([CH3:26])O)O6', '[H][C@@]24C[C@H](O)[C@@]1([H])[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@@]5(C)[C@@]4(C)C[C@H](O)[C@]5([H])[C@]6(C)CC[C@H](C(C)(C)O)O6', '[H][C@@:47]24[CH2:38][C@H:68](O)[C@@:53]1([H])[C@@:42]([CH3:29])([CH3:20])[C@@H:78](O)[CH2:32][CH2:33][C@@:30]13[CH2:31][C@@:21]23[CH2:26][CH2:33][C@@:45]5([CH3:22])[C@@:47]4([CH3:16])[CH2:47][C@H:73](O)[C@:58]5([H])[C@:87]6([CH3:28])[CH2:35][CH2:26][C@H:85]([C:70]([CH3:28])([CH3:27])O)O6', '38 43 H 16.92 -12.47 H 19.35 -11.89 H 14.45 -16.16 C:27 23.73 -7.64 C:26 22.45 -5.67 C:28 14.04 -16.95 C:29 12.25 -16.99 C:21 21.14 -10.52 C:18 18.17 -10.06 C:30 18.20 -14.29 O 10.73 -15.73 O 15.73 -17.16 O 21.76 -12.16 O 23.61 -6.26 C:2 11.96 -13.61 C:23 19.99 -7.40 C:22 19.17 -8.52 C:1 13.20 -12.90 C:12 16.92 -10.70 C:11 15.73 -11.42 C:7 16.92 -15.02 C:15 19.50 -13.30 C:19 14.45 -12.16 O 21.31 -9.27 C:3 11.96 -15.02 C:6 15.73 -15.76 C:16 20.36 -12.16 C:24 21.31 -7.86 C:25 22.45 -7.05 C:4 13.20 -15.76 C:20 19.95 -9.65 C:8 16.92 -13.61 C:13 18.17 -11.42 C:14 18.17 -12.90 C:17 19.50 -10.97 C:5 14.45 -15.02 C:9 15.73 -12.90 C:10 14.45 -13.61 32 1 -1 35 2 -2 36 3 -2 4 29 1 5 29 1 30 6 -2 30 7 -1 31 8 -1 33 9 -1 34 10 -2 25 11 -1 26 12 -2 27 13 -1 14 29 1 15 18 1 15 25 1 16 17 1 16 28 1 17 31 1 18 38 1 19 20 1 19 33 1 20 37 1 21 26 1 21 32 1 22 27 1 22 34 1 37 23 -1 38 23 -1 24 28 1 24 31 1 25 30 1 26 36 1 27 35 1 28 29 -2 30 36 1 31 35 1 32 34 1 32 37 1 33 34 1 33 35 1 36 38 1 37 38 1', '38 43 H 16.92 -12.47 H 19.35 -11.89 H 14.45 -16.16 C 23.73 -7.64 C 22.45 -5.67 C 14.04 -16.95 C 12.25 -16.99 C 21.14 -10.52 C 18.17 -10.06 C 18.20 -14.29 O 10.73 -15.73 O 15.73 -17.16 O 21.76 -12.16 O 23.61 -6.26 C 11.96 -13.61 C 19.99 -7.40 C 19.17 -8.52 C 13.20 -12.90 C 16.92 -10.70 C 15.73 -11.42 C 16.92 -15.02 C 19.50 -13.30 C 14.45 -12.16 O 21.31 -9.27 C 11.96 -15.02 C 15.73 -15.76 C 20.36 -12.16 C 21.31 -7.86 C 22.45 -7.05 C 13.20 -15.76 C 19.95 -9.65 C 16.92 -13.61 C 18.17 -11.42 C 18.17 -12.90 C 19.50 -10.97 C 14.45 -15.02 C 15.73 -12.90 C 14.45 -13.61 32 1 -1 35 2 -2 36 3 -2 4 29 1 5 29 1 30 6 -2 30 7 -1 31 8 -1 33 9 -1 34 10 -2 25 11 -1 26 12 -2 27 13 -1 14 29 1 15 18 1 15 25 1 16 17 1 16 28 1 17 31 1 18 38 1 19 20 1 19 33 1 20 37 1 21 26 1 21 32 1 22 27 1 22 34 1 37 23 -1 38 23 -1 24 28 1 24 31 1 25 30 1 26 36 1 27 35 1 28 29 -2 30 36 1 31 35 1 32 34 1 32 37 1 33 34 1 33 35 1 36 38 1 37 38 1', '38 43 H 16.92 -12.47 H 19.35 -11.89 H 14.45 -16.16 C:28 23.73 -7.64 C:27 22.45 -5.67 C:29 14.04 -16.95 C:20 12.25 -16.99 C:28 21.14 -10.52 C:22 18.17 -10.06 C:16 18.20 -14.29 O 10.73 -15.73 O 15.73 -17.16 O 21.76 -12.16 O 23.61 -6.26 C:32 11.96 -13.61 C:26 19.99 -7.40 C:35 19.17 -8.52 C:33 13.20 -12.90 C:33 16.92 -10.70 C:26 15.73 -11.42 C:38 16.92 -15.02 C:47 19.50 -13.30 C:31 14.45 -12.16 O 21.31 -9.27 C:78 11.96 -15.02 C:68 15.73 -15.76 C:73 20.36 -12.16 C:85 21.31 -7.86 C:70 22.45 -7.05 C:42 13.20 -15.76 C:87 19.95 -9.65 C:47 16.92 -13.61 C:45 18.17 -11.42 C:47 18.17 -12.90 C:58 19.50 -10.97 C:53 14.45 -15.02 C:21 15.73 -12.90 C:30 14.45 -13.61 32 1 -1 35 2 -2 36 3 -2 4 29 1 5 29 1 30 6 -2 30 7 -1 31 8 -1 33 9 -1 34 10 -2 25 11 -1 26 12 -2 27 13 -1 14 29 1 15 18 1 15 25 1 16 17 1 16 28 1 17 31 1 18 38 1 19 20 1 19 33 1 20 37 1 21 26 1 21 32 1 22 27 1 22 34 1 37 23 -1 38 23 -1 24 28 1 24 31 1 25 30 1 26 36 1 27 35 1 28 29 -2 30 36 1 31 35 1 32 34 1 32 37 1 33 34 1 33 35 1 36 38 1 37 38 1', 'C30H50O5', 490.342, 'P', 'cnc06_445_2', 4642, '', '', '1', 47, NULL, NULL),
(18464, 'Schisanterpene B', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:17]2([C@@:20]1([CH3:21])[CH2:22][CH2:23][C:24](=O)O1)[CH2:16][CH2:15][C@:14]5([CH3:30])[C@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]36[CH2:19][C@@:10]34[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:28])([CH3:29])[C@:5]4([H])[CH2:6][C@H:7](O)[C@@:8]56[H]', '[H][C@]2([C@@]1(C)CCC(=O)O1)CC[C@]5(C)[C@]2(C)CC[C@@]36C[C@@]34CCC(=O)[C@](C)(C)[C@]4([H])C[C@H](O)[C@@]56[H]', '[H][C@:55]2([C@@:89]1([CH3:27])[CH2:34][CH2:28][C:178](=O)O1)[CH2:23][CH2:36][C@:48]5([CH3:19])[C@:47]2([CH3:19])[CH2:33][CH2:27][C@@:20]36[CH2:28][C@@:27]34[CH2:33][CH2:37][C:216](=O)[C@:50]([CH3:22])([CH3:21])[C@:47]4([H])[CH2:31][C@H:71](O)[C@@:54]56[H]', '34 39 H 20.00 -11.33 H 15.08 -15.57 H 17.56 -11.91 C:28 14.67 -16.36 C:29 12.91 -16.40 C:21 21.80 -9.93 C:18 18.82 -9.47 C:30 18.85 -13.71 O 23.11 -6.44 O 11.40 -15.17 O 18.75 -15.17 C:23 20.64 -6.79 C:2 12.61 -13.02 C:22 19.81 -7.91 C:16 21.02 -11.60 C:1 13.84 -12.32 C:15 20.15 -12.74 C:12 17.56 -10.13 C:11 16.36 -10.86 C:6 16.36 -15.17 C:19 15.08 -11.60 O 21.97 -8.66 C:24 21.97 -7.25 C:3 12.61 -14.46 C:7 17.56 -14.46 C:4 13.84 -15.17 C:20 20.60 -9.06 C:17 20.15 -10.40 C:5 15.08 -14.46 C:13 18.82 -10.86 C:14 18.82 -12.32 C:8 17.56 -13.02 C:10 15.08 -13.02 C:9 16.36 -12.32 28 1 -2 29 2 -2 32 3 -1 26 4 -2 26 5 -1 27 6 -2 30 7 -1 31 8 -2 9 23 2 10 24 2 25 11 -1 12 14 1 12 23 1 13 16 1 13 24 1 14 27 1 15 17 1 15 28 1 16 33 1 17 31 1 18 19 1 18 30 1 19 34 1 20 25 1 20 29 1 33 21 -1 34 21 -1 22 23 1 22 27 1 24 26 1 25 32 1 26 29 1 27 28 1 28 30 1 29 33 1 30 31 1 31 32 1 32 34 1 33 34 1', '34 39 H 20.00 -11.33 H 15.08 -15.57 H 17.56 -11.91 C 14.67 -16.36 C 12.91 -16.40 C 21.80 -9.93 C 18.82 -9.47 C 18.85 -13.71 O 23.11 -6.44 O 11.40 -15.17 O 18.75 -15.17 C 20.64 -6.79 C 12.61 -13.02 C 19.81 -7.91 C 21.02 -11.60 C 13.84 -12.32 C 20.15 -12.74 C 17.56 -10.13 C 16.36 -10.86 C 16.36 -15.17 C 15.08 -11.60 O 21.97 -8.66 C 21.97 -7.25 C 12.61 -14.46 C 17.56 -14.46 C 13.84 -15.17 C 20.60 -9.06 C 20.15 -10.40 C 15.08 -14.46 C 18.82 -10.86 C 18.82 -12.32 C 17.56 -13.02 C 15.08 -13.02 C 16.36 -12.32 28 1 -2 29 2 -2 32 3 -1 26 4 -2 26 5 -1 27 6 -2 30 7 -1 31 8 -2 9 23 2 10 24 2 25 11 -1 12 14 1 12 23 1 13 16 1 13 24 1 14 27 1 15 17 1 15 28 1 16 33 1 17 31 1 18 19 1 18 30 1 19 34 1 20 25 1 20 29 1 33 21 -1 34 21 -1 22 23 1 22 27 1 24 26 1 25 32 1 26 29 1 27 28 1 28 30 1 29 33 1 30 31 1 31 32 1 32 34 1 33 34 1', '34 39 H 20.00 -11.33 H 15.08 -15.57 H 17.56 -11.91 C:22 14.67 -16.36 C:21 12.91 -16.40 C:27 21.80 -9.93 C:19 18.82 -9.47 C:19 18.85 -13.71 O 23.11 -6.44 O 11.40 -15.17 O 18.75 -15.17 C:28 20.64 -6.79 C:37 12.61 -13.02 C:34 19.81 -7.91 C:23 21.02 -11.60 C:33 13.84 -12.32 C:36 20.15 -12.74 C:33 17.56 -10.13 C:27 16.36 -10.86 C:31 16.36 -15.17 C:28 15.08 -11.60 O 21.97 -8.66 C:178 21.97 -7.25 C:216 12.61 -14.46 C:71 17.56 -14.46 C:50 13.84 -15.17 C:89 20.60 -9.06 C:55 20.15 -10.40 C:47 15.08 -14.46 C:47 18.82 -10.86 C:48 18.82 -12.32 C:54 17.56 -13.02 C:27 15.08 -13.02 C:20 16.36 -12.32 28 1 -2 29 2 -2 32 3 -1 26 4 -2 26 5 -1 27 6 -2 30 7 -1 31 8 -2 9 23 2 10 24 2 25 11 -1 12 14 1 12 23 1 13 16 1 13 24 1 14 27 1 15 17 1 15 28 1 16 33 1 17 31 1 18 19 1 18 30 1 19 34 1 20 25 1 20 29 1 33 21 -1 34 21 -1 22 23 1 22 27 1 24 26 1 25 32 1 26 29 1 27 28 1 28 30 1 29 33 1 30 31 1 31 32 1 32 34 1 33 34 1', 'C27H40O4', 428.31, 'C', 'cpb06_542_1', 4643, '', '', '1', 47, NULL, NULL),
(18465, 'Propinquanin E', '', 'Lignans', 'Lignans', 'Dibenzocyclooctadienes', '[CH3:7004][CH:7003]=[C:7002]([CH3:7201])[C:7001](=O)O[C@H:7]4[c:1]2[cH:6][c:5]1O[CH2:4001]O[c:4]1[c:3](O)[c:2]2[c:102]3[c:103](O)[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106][c:101]3[C@H:107](O[C:107001](=O)[C:107002]([CH3:107005])=[CH:107003][CH3:107004])[C@@:108]([CH3:109])(O)[C@H:8]4[CH3:9]', 'CC=C(C)C(=O)O[C@H]4c2cc1OCOc1c(O)c2c3c(O)c(OC)c(OC)cc3[C@H](OC(=O)C(C)=CC)[C@@](C)(O)[C@H]4C', '[CH3:20][CH:141]=[C:127]([CH3:16])[C:166](=O)O[C@H:84]4[c:134]2[cH:101][c:149]1O[CH2:9999]O[c:134]1[c:137](O)[c:116]2[c:112]3[c:146](O)[c:135](O[CH3:61])[c:151](O[CH3:56])[cH:109][c:132]3[C@H:85](O[C:165](=O)[C:126]([CH3:16])=[CH:141][CH3:20])[C@@:74]([CH3:17])(O)[C@H:43]4[CH3:29]', '42 45 C:7004 22.82 -7.44 C:107004 16.09 -17.29 C:105001 13.29 -16.10 C:104001 11.67 -12.76 C:7201 19.74 -5.40 C:107005 19.71 -16.57 C:9 20.40 -9.74 C:109 20.50 -11.49 O 20.90 -8.91 O 16.42 -14.86 O 13.13 -11.40 O 13.13 -10.52 O 19.96 -12.76 C:7003 21.96 -6.33 C:107003 17.48 -17.48 C:106 16.36 -14.02 C:6 16.36 -7.91 C:4001 12.99 -6.53 O 14.65 -15.74 O 12.67 -13.75 O 14.37 -6.31 O 12.77 -7.91 O 18.65 -7.99 O 18.65 -13.95 C:7002 20.58 -6.51 C:107002 18.33 -16.37 C:7001 20.04 -7.80 C:107001 17.80 -15.06 C:103 14.37 -12.04 C:3 14.37 -9.91 C:105 15.01 -14.38 C:5 15.01 -7.56 C:1 16.72 -9.28 C:101 16.72 -12.66 C:104 14.02 -13.39 C:4 14.02 -8.56 C:2 15.73 -10.27 C:102 15.73 -11.67 C:8 19.11 -10.27 C:7 18.12 -9.28 C:107 18.12 -12.66 C:108 19.11 -11.67 1 14 1 2 15 1 3 19 1 4 20 1 5 25 1 6 26 1 39 7 -2 42 8 -1 9 27 2 10 28 2 11 29 1 12 30 1 42 13 -2 14 25 2 15 26 2 16 31 2 16 34 1 17 32 2 17 33 1 18 21 1 18 22 1 19 31 1 20 35 1 21 32 1 22 36 1 23 27 1 40 23 -2 24 28 1 41 24 -1 25 27 1 26 28 1 29 35 2 29 38 1 30 36 2 30 37 1 31 35 1 32 36 1 33 37 2 33 40 1 34 38 2 34 41 1 37 38 1 39 40 1 39 42 1 41 42 1', '42 45 C 22.82 -7.44 C 16.09 -17.29 C 13.29 -16.10 C 11.67 -12.76 C 19.74 -5.40 C 19.71 -16.57 C 20.40 -9.74 C 20.50 -11.49 O 20.90 -8.91 O 16.42 -14.86 O 13.13 -11.40 O 13.13 -10.52 O 19.96 -12.76 C 21.96 -6.33 C 17.48 -17.48 C 16.36 -14.02 C 16.36 -7.91 C 12.99 -6.53 O 14.65 -15.74 O 12.67 -13.75 O 14.37 -6.31 O 12.77 -7.91 O 18.65 -7.99 O 18.65 -13.95 C 20.58 -6.51 C 18.33 -16.37 C 20.04 -7.80 C 17.80 -15.06 C 14.37 -12.04 C 14.37 -9.91 C 15.01 -14.38 C 15.01 -7.56 C 16.72 -9.28 C 16.72 -12.66 C 14.02 -13.39 C 14.02 -8.56 C 15.73 -10.27 C 15.73 -11.67 C 19.11 -10.27 C 18.12 -9.28 C 18.12 -12.66 C 19.11 -11.67 1 14 1 2 15 1 3 19 1 4 20 1 5 25 1 6 26 1 39 7 -2 42 8 -1 9 27 2 10 28 2 11 29 1 12 30 1 42 13 -2 14 25 2 15 26 2 16 31 2 16 34 1 17 32 2 17 33 1 18 21 1 18 22 1 19 31 1 20 35 1 21 32 1 22 36 1 23 27 1 40 23 -2 24 28 1 41 24 -1 25 27 1 26 28 1 29 35 2 29 38 1 30 36 2 30 37 1 31 35 1 32 36 1 33 37 2 33 40 1 34 38 2 34 41 1 37 38 1 39 40 1 39 42 1 41 42 1', '42 45 C:20 22.82 -7.44 C:20 16.09 -17.29 C:56 13.29 -16.10 C:61 11.67 -12.76 C:16 19.74 -5.40 C:16 19.71 -16.57 C:29 20.40 -9.74 C:17 20.50 -11.49 O 20.90 -8.91 O 16.42 -14.86 O 13.13 -11.40 O 13.13 -10.52 O 19.96 -12.76 C:141 21.96 -6.33 C:141 17.48 -17.48 C:109 16.36 -14.02 C:101 16.36 -7.91 C 12.99 -6.53 O 14.65 -15.74 O 12.67 -13.75 O 14.37 -6.31 O 12.77 -7.91 O 18.65 -7.99 O 18.65 -13.95 C:127 20.58 -6.51 C:126 18.33 -16.37 C:166 20.04 -7.80 C:165 17.80 -15.06 C:146 14.37 -12.04 C:137 14.37 -9.91 C:151 15.01 -14.38 C:149 15.01 -7.56 C:134 16.72 -9.28 C:132 16.72 -12.66 C:135 14.02 -13.39 C:134 14.02 -8.56 C:116 15.73 -10.27 C:112 15.73 -11.67 C:43 19.11 -10.27 C:84 18.12 -9.28 C:85 18.12 -12.66 C:74 19.11 -11.67 1 14 1 2 15 1 3 19 1 4 20 1 5 25 1 6 26 1 39 7 -2 42 8 -1 9 27 2 10 28 2 11 29 1 12 30 1 42 13 -2 14 25 2 15 26 2 16 31 2 16 34 1 17 32 2 17 33 1 18 21 1 18 22 1 19 31 1 20 35 1 21 32 1 22 36 1 23 27 1 40 23 -2 24 28 1 41 24 -1 25 27 1 26 28 1 29 35 2 29 38 1 30 36 2 30 37 1 31 35 1 32 36 1 33 37 2 33 40 1 34 38 2 34 41 1 37 38 1 39 40 1 39 42 1 41 42 1', 'C31H36O11', 584.325, 'C', 'cpb06_542_2', 4643, '', '', '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
(18466, 'Propinquanin F', '', 'Lignans', 'Lignans', 'Dibenzocyclooctadienes', '[CH3:103004][CH:103003]=[C:103002]([CH3:103005])[C:103001](=O)O[c:103]3[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106][c:101]2[CH2:107][C@H:108]([CH3:109])[C@@H:8]([CH3:9])[C@@H:7](O)[c:1]1[cH:6][c:5](O[CH3:5001])[c:4](O[CH3:4001])[c:3](O[CH3:3001])[c:2]1[c:102]23', 'CC=C(C)C(=O)Oc3c(OC)c(OC)cc2C[C@H](C)[C@@H](C)[C@@H](O)c1cc(OC)c(OC)c(OC)c1c23', '[CH3:20][CH:139]=[C:127]([CH3:15])[C:167](=O)O[c:142]3[c:139](O[CH3:61])[c:151](O[CH3:61])[cH:113][c:135]2[CH2:39][C@H:35]([CH3:15])[C@@H:43]([CH3:20])[C@@H:83](O)[c:141]1[cH:107][c:153](O[CH3:56])[c:140](O[CH3:56])[c:151](O[CH3:61])[c:119]1[c:123]23', '36 38 C:103004 11.78 -14.43 C:105001 15.57 -16.85 C:5001 17.92 -6.00 C:4001 14.59 -7.63 C:104001 14.59 -15.87 C:3001 14.20 -10.50 C:103005 12.98 -10.87 C:109 22.67 -12.97 C:9 22.67 -10.50 O 14.20 -14.32 O 20.91 -8.76 C:103003 11.78 -13.03 C:106 18.64 -14.78 C:6 18.64 -8.68 C:107 20.38 -13.42 O 16.94 -16.49 O 16.94 -6.99 O 14.94 -8.97 O 14.94 -14.51 O 15.40 -11.28 O 15.40 -12.16 C:103002 12.98 -12.27 C:103001 14.20 -12.92 C:101 19.00 -13.42 C:105 17.30 -15.14 C:5 17.30 -8.33 C:1 19.00 -10.04 C:4 16.31 -9.32 C:104 16.31 -14.15 C:3 16.66 -10.67 C:103 16.66 -12.80 C:102 18.01 -12.43 C:2 18.01 -11.03 C:108 21.37 -12.43 C:8 21.37 -11.03 C:7 20.38 -10.04 1 12 1 2 16 1 3 17 1 4 18 1 5 19 1 6 20 1 7 22 1 34 8 -1 35 9 -2 10 23 2 36 11 -2 12 22 2 13 24 1 13 25 2 14 26 2 14 27 1 15 24 1 15 34 1 16 25 1 17 26 1 18 28 1 19 29 1 20 30 1 21 23 1 21 31 1 22 23 1 24 32 2 25 29 1 26 28 1 27 33 2 27 36 1 28 30 2 29 31 2 30 33 1 31 32 1 32 33 1 34 35 1 35 36 1', '36 38 C 11.78 -14.43 C 15.57 -16.85 C 17.92 -6.00 C 14.59 -7.63 C 14.59 -15.87 C 14.20 -10.50 C 12.98 -10.87 C 22.67 -12.97 C 22.67 -10.50 O 14.20 -14.32 O 20.91 -8.76 C 11.78 -13.03 C 18.64 -14.78 C 18.64 -8.68 C 20.38 -13.42 O 16.94 -16.49 O 16.94 -6.99 O 14.94 -8.97 O 14.94 -14.51 O 15.40 -11.28 O 15.40 -12.16 C 12.98 -12.27 C 14.20 -12.92 C 19.00 -13.42 C 17.30 -15.14 C 17.30 -8.33 C 19.00 -10.04 C 16.31 -9.32 C 16.31 -14.15 C 16.66 -10.67 C 16.66 -12.80 C 18.01 -12.43 C 18.01 -11.03 C 21.37 -12.43 C 21.37 -11.03 C 20.38 -10.04 1 12 1 2 16 1 3 17 1 4 18 1 5 19 1 6 20 1 7 22 1 34 8 -1 35 9 -2 10 23 2 36 11 -2 12 22 2 13 24 1 13 25 2 14 26 2 14 27 1 15 24 1 15 34 1 16 25 1 17 26 1 18 28 1 19 29 1 20 30 1 21 23 1 21 31 1 22 23 1 24 32 2 25 29 1 26 28 1 27 33 2 27 36 1 28 30 2 29 31 2 30 33 1 31 32 1 32 33 1 34 35 1 35 36 1', '36 38 C:20 11.78 -14.43 C:61 15.57 -16.85 C:56 17.92 -6.00 C:56 14.59 -7.63 C:61 14.59 -15.87 C:61 14.20 -10.50 C:15 12.98 -10.87 C:15 22.67 -12.97 C:20 22.67 -10.50 O 14.20 -14.32 O 20.91 -8.76 C:139 11.78 -13.03 C:113 18.64 -14.78 C:107 18.64 -8.68 C:39 20.38 -13.42 O 16.94 -16.49 O 16.94 -6.99 O 14.94 -8.97 O 14.94 -14.51 O 15.40 -11.28 O 15.40 -12.16 C:127 12.98 -12.27 C:167 14.20 -12.92 C:135 19.00 -13.42 C:151 17.30 -15.14 C:153 17.30 -8.33 C:141 19.00 -10.04 C:140 16.31 -9.32 C:139 16.31 -14.15 C:151 16.66 -10.67 C:142 16.66 -12.80 C:123 18.01 -12.43 C:119 18.01 -11.03 C:35 21.37 -12.43 C:43 21.37 -11.03 C:83 20.38 -10.04 1 12 1 2 16 1 3 17 1 4 18 1 5 19 1 6 20 1 7 22 1 34 8 -1 35 9 -2 10 23 2 36 11 -2 12 22 2 13 24 1 13 25 2 14 26 2 14 27 1 15 24 1 15 34 1 16 25 1 17 26 1 18 28 1 19 29 1 20 30 1 21 23 1 21 31 1 22 23 1 24 32 2 25 29 1 26 28 1 27 33 2 27 36 1 28 30 2 29 31 2 30 33 1 31 32 1 32 33 1 34 35 1 35 36 1', 'C28H36O8', 500.295, 'C', 'cpb06_542_4', 4643, '', '', '1', 47, NULL, NULL),
(18467, '', '12-Deacetyloxy-15a-hydroxy-23-epi-26-deoxyactein', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]47[CH2:6][CH2:7][C@@:8]3([H])[C@:14]2([CH3:30])[C@@H:15](O)[C@:16]1([H])O[C@:23]9([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[CH2:12][CH2:11][C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C@@:4]7([CH3:29])[CH3:28])O[CH2:26][C@:25]8([CH3:27])O[C@@:24]89[H]', '[H][C@@]47CC[C@@]3([H])[C@]2(C)[C@@H](O)[C@]1([H])O[C@]9(C[C@@H](C)[C@]1([H])[C@@]2(C)CC[C@]35C[C@]45CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@]7(C)C)OC[C@]8(C)O[C@@]89[H]', '[H][C@@:48]47[CH2:21][CH2:26][C@@:49]3([H])[C@:48]2([CH3:13])[C@@H:84](O)[C@:84]1([H])O[C@:106]9([CH2:38][C@@H:24]([CH3:20])[C@:55]1([H])[C@@:45]2([CH3:21])[CH2:34][CH2:26][C@:21]35[CH2:31][C@:27]45[CH2:33][CH2:30][C@H:89](O[C@@H:108]6O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]6O)[C@@:41]7([CH3:15])[CH3:26])O[CH2:68][C@:62]8([CH3:14])O[C@@:62]89[H]', '49 57 H 15.85 -14.88 H 18.36 -11.14 H 22.43 -11.56 H 23.92 -7.30 H 20.58 -8.90 C:21 20.73 -7.21 C:29 13.62 -15.74 C:28 15.42 -15.70 C:27 27.22 -7.71 C:18 19.66 -8.63 C:30 19.66 -12.98 O 7.24 -11.61 O 7.24 -14.41 O 9.67 -15.81 O 21.39 -13.33 C:2 13.31 -12.27 C:6 17.13 -14.48 C:7 18.36 -13.75 C:1 14.58 -11.56 C:12 18.36 -9.36 C:11 17.13 -10.10 C:105 9.67 -11.61 C:26 26.12 -9.77 C:22 23.00 -8.17 C:19 15.85 -10.84 O 10.88 -12.31 O 24.83 -10.37 O 12.10 -14.41 O 25.49 -7.00 O 23.30 -10.65 C:20 21.57 -8.34 C:104 8.46 -12.31 C:103 8.46 -13.71 C:102 9.67 -14.41 C:3 13.31 -13.75 C:15 21.00 -11.98 C:101 10.88 -13.71 C:4 14.58 -14.48 C:25 25.95 -8.34 C:5 15.85 -13.75 C:8 18.36 -12.27 C:16 21.88 -10.84 C:13 19.63 -10.10 C:24 24.56 -8.07 C:17 21.00 -9.64 C:14 19.63 -11.56 C:10 15.85 -12.27 C:9 17.13 -11.56 C:23 23.86 -9.32 40 1 -2 41 2 -1 42 3 -2 44 4 -2 45 5 -2 31 6 -2 38 7 -1 38 8 -2 39 9 -2 43 10 -1 46 11 -2 32 12 -2 33 13 -1 34 14 -2 36 15 -2 16 19 1 16 35 1 17 18 1 17 40 1 18 41 1 19 47 1 20 21 1 20 43 1 21 48 1 22 26 1 22 32 1 23 27 1 23 39 1 24 31 1 24 49 1 47 25 -1 48 25 -1 26 37 1 49 27 -2 35 28 -1 37 28 -1 29 39 1 29 44 1 30 42 1 30 49 1 31 45 1 32 33 1 33 34 1 34 37 1 35 38 1 36 42 1 36 46 1 38 40 1 39 44 1 40 47 1 41 46 1 41 48 1 42 45 1 43 45 1 43 46 1 49 44 -1 47 48 1', '49 57 H 15.85 -14.88 H 18.36 -11.14 H 22.43 -11.56 H 23.92 -7.30 H 20.58 -8.90 C 20.73 -7.21 C 13.62 -15.74 C 15.42 -15.70 C 27.22 -7.71 C 19.66 -8.63 C 19.66 -12.98 O 7.24 -11.61 O 7.24 -14.41 O 9.67 -15.81 O 21.39 -13.33 C 13.31 -12.27 C 17.13 -14.48 C 18.36 -13.75 C 14.58 -11.56 C 18.36 -9.36 C 17.13 -10.10 C 9.67 -11.61 C 26.12 -9.77 C 23.00 -8.17 C 15.85 -10.84 O 10.88 -12.31 O 24.83 -10.37 O 12.10 -14.41 O 25.49 -7.00 O 23.30 -10.65 C 21.57 -8.34 C 8.46 -12.31 C 8.46 -13.71 C 9.67 -14.41 C 13.31 -13.75 C 21.00 -11.98 C 10.88 -13.71 C 14.58 -14.48 C 25.95 -8.34 C 15.85 -13.75 C 18.36 -12.27 C 21.88 -10.84 C 19.63 -10.10 C 24.56 -8.07 C 21.00 -9.64 C 19.63 -11.56 C 15.85 -12.27 C 17.13 -11.56 C 23.86 -9.32 40 1 -2 41 2 -1 42 3 -2 44 4 -2 45 5 -2 31 6 -2 38 7 -1 38 8 -2 39 9 -2 43 10 -1 46 11 -2 32 12 -2 33 13 -1 34 14 -2 36 15 -2 16 19 1 16 35 1 17 18 1 17 40 1 18 41 1 19 47 1 20 21 1 20 43 1 21 48 1 22 26 1 22 32 1 23 27 1 23 39 1 24 31 1 24 49 1 47 25 -1 48 25 -1 26 37 1 49 27 -2 35 28 -1 37 28 -1 29 39 1 29 44 1 30 42 1 30 49 1 31 45 1 32 33 1 33 34 1 34 37 1 35 38 1 36 42 1 36 46 1 38 40 1 39 44 1 40 47 1 41 46 1 41 48 1 42 45 1 43 45 1 43 46 1 49 44 -1 47 48 1', '49 57 H 15.85 -14.88 H 18.36 -11.14 H 22.43 -11.56 H 23.92 -7.30 H 20.58 -8.90 C:20 20.73 -7.21 C:15 13.62 -15.74 C:26 15.42 -15.70 C:14 27.22 -7.71 C:21 19.66 -8.63 C:13 19.66 -12.98 O 7.24 -11.61 O 7.24 -14.41 O 9.67 -15.81 O 21.39 -13.33 C:30 13.31 -12.27 C:21 17.13 -14.48 C:26 18.36 -13.75 C:33 14.58 -11.56 C:34 18.36 -9.36 C:26 17.13 -10.10 C:67 9.67 -11.61 C:68 26.12 -9.77 C:38 23.00 -8.17 C:31 15.85 -10.84 O 10.88 -12.31 O 24.83 -10.37 O 12.10 -14.41 O 25.49 -7.00 O 23.30 -10.65 C:24 21.57 -8.34 C:71 8.46 -12.31 C:79 8.46 -13.71 C:76 9.67 -14.41 C:89 13.31 -13.75 C:84 21.00 -11.98 C:108 10.88 -13.71 C:41 14.58 -14.48 C:62 25.95 -8.34 C:48 15.85 -13.75 C:49 18.36 -12.27 C:84 21.88 -10.84 C:45 19.63 -10.10 C:62 24.56 -8.07 C:55 21.00 -9.64 C:48 19.63 -11.56 C:27 15.85 -12.27 C:21 17.13 -11.56 C:106 23.86 -9.32 40 1 -2 41 2 -1 42 3 -2 44 4 -2 45 5 -2 31 6 -2 38 7 -1 38 8 -2 39 9 -2 43 10 -1 46 11 -2 32 12 -2 33 13 -1 34 14 -2 36 15 -2 16 19 1 16 35 1 17 18 1 17 40 1 18 41 1 19 47 1 20 21 1 20 43 1 21 48 1 22 26 1 22 32 1 23 27 1 23 39 1 24 31 1 24 49 1 47 25 -1 48 25 -1 26 37 1 49 27 -2 35 28 -1 37 28 -1 29 39 1 29 44 1 30 42 1 30 49 1 31 45 1 32 33 1 33 34 1 34 37 1 35 38 1 36 42 1 36 46 1 38 40 1 39 44 1 40 47 1 41 46 1 41 48 1 42 45 1 43 45 1 43 46 1 49 44 -1 47 48 1', 'C35H54O9', 618.409, 'P', 'cpb06_823_1', 4644, '', '', '1', 47, NULL, NULL),
(18468, '', '12-Deacetyloxy-23-epi-26-deoxyactein', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:16]69[CH2:15][C@@:14]5([CH3:30])[C@:8]3([H])[CH2:7][CH2:6][C@@:5]2([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]6([H])[C@H:20]([CH3:21])[CH2:22][C@:23]8(O[CH2:26][C@:25]7([CH3:27])O[C@@:24]78[H])O9', '[H][C@]69C[C@@]5(C)[C@]3([H])CC[C@@]2([H])[C@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]24C[C@@]34CC[C@]5(C)[C@@]6([H])[C@H](C)C[C@]8(OC[C@]7(C)O[C@@]78[H])O9', '[H][C@:75]69[CH2:44][C@@:45]5([CH3:20])[C@:47]3([H])[CH2:26][CH2:21][C@@:48]2([H])[C@:41]([CH3:15])([CH3:26])[C@@H:88](O[C@@H:108]1O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]1O)[CH2:30][CH2:32][C@@:27]24[CH2:30][C@@:20]34[CH2:26][CH2:33][C@:46]5([CH3:21])[C@@:57]6([H])[C@H:24]([CH3:21])[CH2:38][C@:106]8(O[CH2:68][C@:62]7([CH3:14])O[C@@:63]78[H])O9', '48 56 H 22.43 -11.56 H 15.85 -14.88 H 18.36 -11.14 H 23.92 -7.30 H 20.58 -8.90 C:21 20.73 -7.21 C:29 13.62 -15.74 C:28 15.42 -15.70 C:27 27.22 -7.71 C:18 19.66 -8.63 C:30 19.66 -12.98 O 7.24 -11.61 O 7.24 -14.41 O 9.67 -15.81 C:2 13.31 -12.27 C:6 17.13 -14.48 C:7 18.36 -13.75 C:1 14.58 -11.56 C:12 18.36 -9.36 C:11 17.13 -10.10 C:105 9.67 -11.61 C:26 26.12 -9.77 C:22 23.00 -8.17 C:15 21.00 -11.98 C:19 15.85 -10.84 O 10.88 -12.31 O 24.83 -10.37 O 12.10 -14.41 O 25.49 -7.00 O 23.30 -10.65 C:20 21.57 -8.34 C:104 8.46 -12.31 C:103 8.46 -13.71 C:102 9.67 -14.41 C:3 13.31 -13.75 C:101 10.88 -13.71 C:4 14.58 -14.48 C:16 21.88 -10.84 C:25 25.95 -8.34 C:5 15.85 -13.75 C:8 18.36 -12.27 C:13 19.63 -10.10 C:14 19.63 -11.56 C:24 24.56 -8.07 C:17 21.00 -9.64 C:10 15.85 -12.27 C:9 17.13 -11.56 C:23 23.86 -9.32 38 1 -2 40 2 -2 41 3 -1 44 4 -2 45 5 -2 31 6 -2 37 7 -1 37 8 -2 39 9 -2 42 10 -1 43 11 -2 32 12 -2 33 13 -1 34 14 -2 15 18 1 15 35 1 16 17 1 16 40 1 17 41 1 18 46 1 19 20 1 19 42 1 20 47 1 21 26 1 21 32 1 22 27 1 22 39 1 23 31 1 23 48 1 24 38 1 24 43 1 46 25 -1 47 25 -1 26 36 1 48 27 -2 35 28 -1 36 28 -1 29 39 1 29 44 1 30 38 1 30 48 1 31 45 1 32 33 1 33 34 1 34 36 1 35 37 1 37 40 1 38 45 1 39 44 1 40 46 1 41 43 1 41 47 1 42 43 1 42 45 1 48 44 -1 46 47 1', '48 56 H 22.43 -11.56 H 15.85 -14.88 H 18.36 -11.14 H 23.92 -7.30 H 20.58 -8.90 C 20.73 -7.21 C 13.62 -15.74 C 15.42 -15.70 C 27.22 -7.71 C 19.66 -8.63 C 19.66 -12.98 O 7.24 -11.61 O 7.24 -14.41 O 9.67 -15.81 C 13.31 -12.27 C 17.13 -14.48 C 18.36 -13.75 C 14.58 -11.56 C 18.36 -9.36 C 17.13 -10.10 C 9.67 -11.61 C 26.12 -9.77 C 23.00 -8.17 C 21.00 -11.98 C 15.85 -10.84 O 10.88 -12.31 O 24.83 -10.37 O 12.10 -14.41 O 25.49 -7.00 O 23.30 -10.65 C 21.57 -8.34 C 8.46 -12.31 C 8.46 -13.71 C 9.67 -14.41 C 13.31 -13.75 C 10.88 -13.71 C 14.58 -14.48 C 21.88 -10.84 C 25.95 -8.34 C 15.85 -13.75 C 18.36 -12.27 C 19.63 -10.10 C 19.63 -11.56 C 24.56 -8.07 C 21.00 -9.64 C 15.85 -12.27 C 17.13 -11.56 C 23.86 -9.32 38 1 -2 40 2 -2 41 3 -1 44 4 -2 45 5 -2 31 6 -2 37 7 -1 37 8 -2 39 9 -2 42 10 -1 43 11 -2 32 12 -2 33 13 -1 34 14 -2 15 18 1 15 35 1 16 17 1 16 40 1 17 41 1 18 46 1 19 20 1 19 42 1 20 47 1 21 26 1 21 32 1 22 27 1 22 39 1 23 31 1 23 48 1 24 38 1 24 43 1 46 25 -1 47 25 -1 26 36 1 48 27 -2 35 28 -1 36 28 -1 29 39 1 29 44 1 30 38 1 30 48 1 31 45 1 32 33 1 33 34 1 34 36 1 35 37 1 37 40 1 38 45 1 39 44 1 40 46 1 41 43 1 41 47 1 42 43 1 42 45 1 48 44 -1 46 47 1', '48 56 H 22.43 -11.56 H 15.85 -14.88 H 18.36 -11.14 H 23.92 -7.30 H 20.58 -8.90 C:21 20.73 -7.21 C:15 13.62 -15.74 C:26 15.42 -15.70 C:14 27.22 -7.71 C:21 19.66 -8.63 C:20 19.66 -12.98 O 7.24 -11.61 O 7.24 -14.41 O 9.67 -15.81 C:30 13.31 -12.27 C:21 17.13 -14.48 C:26 18.36 -13.75 C:32 14.58 -11.56 C:33 18.36 -9.36 C:26 17.13 -10.10 C:67 9.67 -11.61 C:68 26.12 -9.77 C:38 23.00 -8.17 C:44 21.00 -11.98 C:30 15.85 -10.84 O 10.88 -12.31 O 24.83 -10.37 O 12.10 -14.41 O 25.49 -7.00 O 23.30 -10.65 C:24 21.57 -8.34 C:71 8.46 -12.31 C:79 8.46 -13.71 C:76 9.67 -14.41 C:88 13.31 -13.75 C:108 10.88 -13.71 C:41 14.58 -14.48 C:75 21.88 -10.84 C:62 25.95 -8.34 C:48 15.85 -13.75 C:47 18.36 -12.27 C:46 19.63 -10.10 C:45 19.63 -11.56 C:63 24.56 -8.07 C:57 21.00 -9.64 C:27 15.85 -12.27 C:20 17.13 -11.56 C:106 23.86 -9.32 38 1 -2 40 2 -2 41 3 -1 44 4 -2 45 5 -2 31 6 -2 37 7 -1 37 8 -2 39 9 -2 42 10 -1 43 11 -2 32 12 -2 33 13 -1 34 14 -2 15 18 1 15 35 1 16 17 1 16 40 1 17 41 1 18 46 1 19 20 1 19 42 1 20 47 1 21 26 1 21 32 1 22 27 1 22 39 1 23 31 1 23 48 1 24 38 1 24 43 1 46 25 -1 47 25 -1 26 36 1 48 27 -2 35 28 -1 36 28 -1 29 39 1 29 44 1 30 38 1 30 48 1 31 45 1 32 33 1 33 34 1 34 36 1 35 37 1 37 40 1 38 45 1 39 44 1 40 46 1 41 43 1 41 47 1 42 43 1 42 45 1 48 44 -1 46 47 1', 'C35H54O8', 602.409, 'P', 'cpb06_823_2', 4644, '', '', '1', 47, NULL, NULL),
(18469, '', '24-O-Acetyldahurinol-3-O-b -D-xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:23]1([C@@H:24](O[C:24001]([CH3:24002])=O)[C:25]([CH3:27])([CH3:26])O)[CH2:22][C@@H:20]([CH3:21])[C@@:17]6([H])[C@@H:16](O1)[C:15](=O)[C@@:14]7([CH3:30])[C@:8]4([H])[CH2:7][CH2:6][C@@:5]3([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]2O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:1][C@@:10]35[CH2:19][C@@:9]45[CH2:11][CH2:12][C@:13]67[CH3:18]', '[H][C@]1([C@@H](OC(C)=O)C(C)(C)O)C[C@@H](C)[C@@]6([H])[C@@H](O1)C(=O)[C@@]7(C)[C@]4([H])CC[C@@]3([H])[C@](C)(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]35C[C@@]45CC[C@]67C', '[H][C@:80]1([C@@H:81](O[C:171]([CH3:21])=O)[C:72]([CH3:27])([CH3:27])O)[CH2:38][C@@H:33]([CH3:20])[C@@:53]6([H])[C@@H:84](O1)[C:214](=O)[C@@:55]7([CH3:18])[C@:44]4([H])[CH2:26][CH2:21][C@@:48]3([H])[C@:42]([CH3:16])([CH3:26])[C@@H:89](O[C@@H:108]2O[CH2:67][C@@H:72](O)[C@H:79](O)[C@H:76]2O)[CH2:30][CH2:33][C@@:27]35[CH2:32][C@@:20]45[CH2:26][CH2:32][C@:40]67[CH3:21]', '51 57 H 23.86 -8.73 H 15.47 -15.14 H 17.97 -11.43 H 20.43 -10.86 C:24002 27.31 -6.73 C:21 20.30 -7.53 C:27 25.10 -11.88 C:26 27.07 -10.40 C:29 13.26 -15.98 C:28 15.05 -15.94 C:18 19.27 -8.95 C:30 19.27 -13.25 O 27.59 -9.14 O 20.98 -13.61 O 6.90 -11.88 O 6.90 -14.68 O 9.32 -16.08 O 26.51 -11.73 C:2 12.96 -12.54 C:105 9.32 -11.88 C:1 14.22 -11.84 C:6 16.75 -14.74 C:7 17.97 -14.01 C:12 17.97 -9.66 C:11 16.75 -10.40 C:22 22.56 -8.49 C:19 15.47 -11.12 O 10.53 -12.58 O 25.36 -8.17 O 11.74 -14.68 O 22.86 -10.93 C:24001 26.75 -8.01 C:15 20.59 -12.27 C:20 21.15 -8.66 C:104 8.11 -12.58 C:103 8.11 -13.98 C:102 9.32 -14.68 C:101 10.53 -13.98 C:3 12.96 -14.01 C:16 21.47 -11.12 C:24 24.81 -9.46 C:25 25.66 -10.59 C:4 14.22 -14.74 C:23 23.40 -9.62 C:5 15.47 -14.01 C:8 17.97 -12.54 C:17 20.59 -9.95 C:13 19.24 -10.40 C:14 19.24 -11.84 C:10 15.47 -12.54 C:9 16.75 -11.84 44 1 -1 45 2 -2 46 3 -1 47 4 -2 5 32 1 34 6 -2 7 42 1 8 42 1 43 9 -1 43 10 -2 48 11 -1 49 12 -2 13 32 2 14 33 2 35 15 -2 36 16 -1 37 17 -2 18 42 1 19 21 1 19 39 1 20 28 1 20 35 1 21 50 1 22 23 1 22 45 1 23 46 1 24 25 1 24 48 1 25 51 1 26 34 1 26 44 1 50 27 -1 51 27 -1 28 38 1 29 32 1 41 29 -1 38 30 -1 39 30 -1 40 31 -1 31 44 1 33 40 1 33 49 1 34 47 1 35 36 1 36 37 1 37 38 1 39 43 1 40 47 1 41 42 1 41 44 1 43 45 1 45 50 1 46 49 1 46 51 1 47 48 1 48 49 1 50 51 1', '51 57 H 23.86 -8.73 H 15.47 -15.14 H 17.97 -11.43 H 20.43 -10.86 C 27.31 -6.73 C 20.30 -7.53 C 25.10 -11.88 C 27.07 -10.40 C 13.26 -15.98 C 15.05 -15.94 C 19.27 -8.95 C 19.27 -13.25 O 27.59 -9.14 O 20.98 -13.61 O 6.90 -11.88 O 6.90 -14.68 O 9.32 -16.08 O 26.51 -11.73 C 12.96 -12.54 C 9.32 -11.88 C 14.22 -11.84 C 16.75 -14.74 C 17.97 -14.01 C 17.97 -9.66 C 16.75 -10.40 C 22.56 -8.49 C 15.47 -11.12 O 10.53 -12.58 O 25.36 -8.17 O 11.74 -14.68 O 22.86 -10.93 C 26.75 -8.01 C 20.59 -12.27 C 21.15 -8.66 C 8.11 -12.58 C 8.11 -13.98 C 9.32 -14.68 C 10.53 -13.98 C 12.96 -14.01 C 21.47 -11.12 C 24.81 -9.46 C 25.66 -10.59 C 14.22 -14.74 C 23.40 -9.62 C 15.47 -14.01 C 17.97 -12.54 C 20.59 -9.95 C 19.24 -10.40 C 19.24 -11.84 C 15.47 -12.54 C 16.75 -11.84 44 1 -1 45 2 -2 46 3 -1 47 4 -2 5 32 1 34 6 -2 7 42 1 8 42 1 43 9 -1 43 10 -2 48 11 -1 49 12 -2 13 32 2 14 33 2 35 15 -2 36 16 -1 37 17 -2 18 42 1 19 21 1 19 39 1 20 28 1 20 35 1 21 50 1 22 23 1 22 45 1 23 46 1 24 25 1 24 48 1 25 51 1 26 34 1 26 44 1 50 27 -1 51 27 -1 28 38 1 29 32 1 41 29 -1 38 30 -1 39 30 -1 40 31 -1 31 44 1 33 40 1 33 49 1 34 47 1 35 36 1 36 37 1 37 38 1 39 43 1 40 47 1 41 42 1 41 44 1 43 45 1 45 50 1 46 49 1 46 51 1 47 48 1 48 49 1 50 51 1', '51 57 H 23.86 -8.73 H 15.47 -15.14 H 17.97 -11.43 H 20.43 -10.86 C:21 27.31 -6.73 C:20 20.30 -7.53 C:27 25.10 -11.88 C:27 27.07 -10.40 C:16 13.26 -15.98 C:26 15.05 -15.94 C:21 19.27 -8.95 C:18 19.27 -13.25 O 27.59 -9.14 O 20.98 -13.61 O 6.90 -11.88 O 6.90 -14.68 O 9.32 -16.08 O 26.51 -11.73 C:30 12.96 -12.54 C:67 9.32 -11.88 C:33 14.22 -11.84 C:21 16.75 -14.74 C:26 17.97 -14.01 C:32 17.97 -9.66 C:26 16.75 -10.40 C:38 22.56 -8.49 C:32 15.47 -11.12 O 10.53 -12.58 O 25.36 -8.17 O 11.74 -14.68 O 22.86 -10.93 C:171 26.75 -8.01 C:214 20.59 -12.27 C:33 21.15 -8.66 C:72 8.11 -12.58 C:79 8.11 -13.98 C:76 9.32 -14.68 C:108 10.53 -13.98 C:89 12.96 -14.01 C:84 21.47 -11.12 C:81 24.81 -9.46 C:72 25.66 -10.59 C:42 14.22 -14.74 C:80 23.40 -9.62 C:48 15.47 -14.01 C:44 17.97 -12.54 C:53 20.59 -9.95 C:40 19.24 -10.40 C:55 19.24 -11.84 C:27 15.47 -12.54 C:20 16.75 -11.84 44 1 -1 45 2 -2 46 3 -1 47 4 -2 5 32 1 34 6 -2 7 42 1 8 42 1 43 9 -1 43 10 -2 48 11 -1 49 12 -2 13 32 2 14 33 2 35 15 -2 36 16 -1 37 17 -2 18 42 1 19 21 1 19 39 1 20 28 1 20 35 1 21 50 1 22 23 1 22 45 1 23 46 1 24 25 1 24 48 1 25 51 1 26 34 1 26 44 1 50 27 -1 51 27 -1 28 38 1 29 32 1 41 29 -1 38 30 -1 39 30 -1 40 31 -1 31 44 1 33 40 1 33 49 1 34 47 1 35 36 1 36 37 1 37 38 1 39 43 1 40 47 1 41 42 1 41 44 1 43 45 1 45 50 1 46 49 1 46 51 1 47 48 1 48 49 1 50 51 1', 'C37H58O10', 662.422, 'P', 'cpb06_823_3', 4644, '', '', '1', 47, NULL, NULL),
(18470, '', '12b-Hydroxycimigenol-3-O-b -D-xylopyranosyl-(1→3)-b -D-xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]48[CH2:6][CH2:7][C@@:8]3([H])[C@:14]2([CH3:30])[C@@H:15](O)[C@:16]19O[C@H:23]([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[C@H:12](O)[CH2:11][C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]7O[CH2:105][C@@H:104](O)[C@H:103](O[C@@H:201]6O[CH2:205][C@@H:204](O)[C@H:203](O)[C@H:202]6O)[C@H:102]7O)[C@@:4]8([CH3:29])[CH3:28])[C@@H:24]([C:25]([CH3:26])([CH3:27])O)O9', '[H][C@@]48CC[C@@]3([H])[C@]2(C)[C@@H](O)[C@]19O[C@H](C[C@@H](C)[C@]1([H])[C@@]2(C)[C@H](O)C[C@]35C[C@]45CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)[C@@]8(C)C)[C@@H](C(C)(C)O)O9', '[H][C@@:47]48[CH2:21][CH2:26][C@@:47]3([H])[C@:48]2([CH3:12])[C@@H:80](O)[C@:112]19O[C@H:72]([CH2:39][C@@H:24]([CH3:21])[C@:60]1([H])[C@@:48]2([CH3:12])[C@H:73](O)[CH2:41][C@:21]35[CH2:31][C@:27]45[CH2:33][CH2:30][C@H:89](O[C@@H:107]7O[CH2:67][C@@H:69](O)[C@H:88](O[C@@H:106]6O[CH2:67][C@@H:71](O)[C@H:78](O)[C@H:75]6O)[C@H:75]7O)[C@@:41]8([CH3:15])[CH3:26])[C@@H:90]([C:71]([CH3:26])([CH3:27])O)O9', '57 65 H 18.39 -14.69 H 20.85 -11.02 H 23.04 -8.80 C:21 23.19 -7.14 C:26 29.16 -9.79 C:27 28.60 -12.12 C:29 16.17 -15.54 C:28 17.96 -15.54 C:18 22.15 -8.53 C:30 22.15 -12.82 O 4.97 -11.45 O 9.82 -11.45 O 20.85 -7.85 O 4.97 -14.25 O 7.41 -15.66 O 12.25 -15.66 O 23.84 -13.20 O 29.56 -11.13 C:2 15.87 -12.12 C:1 17.10 -11.45 C:6 19.63 -14.30 C:7 20.85 -13.56 C:205 7.41 -11.45 C:105 12.25 -11.45 C:22 25.44 -8.07 C:11 19.63 -9.99 C:19 18.39 -10.71 O 8.61 -12.16 O 13.46 -12.16 O 14.67 -14.25 O 9.82 -14.25 O 25.10 -9.52 O 25.68 -11.45 C:20 24.03 -8.25 C:204 6.18 -12.16 C:104 11.03 -12.16 C:12 20.85 -9.25 C:203 6.18 -13.56 C:202 7.41 -14.25 C:102 12.25 -14.25 C:23 26.28 -9.25 C:3 15.87 -13.56 C:15 23.46 -11.85 C:201 8.61 -13.56 C:101 13.46 -13.56 C:103 11.03 -13.56 C:24 26.85 -10.47 C:25 28.21 -10.80 C:4 17.10 -14.30 C:5 18.39 -13.56 C:8 20.85 -12.12 C:17 23.46 -9.52 C:13 22.15 -9.99 C:14 22.15 -11.45 C:10 18.39 -12.12 C:9 19.63 -11.45 C:16 24.33 -10.71 50 1 -2 51 2 -1 52 3 -2 34 4 -2 5 48 1 6 48 1 49 7 -1 49 8 -2 53 9 -1 54 10 -2 35 11 -2 36 12 -2 37 13 -1 38 14 -1 39 15 -2 40 16 -2 43 17 -2 18 48 1 19 20 1 19 42 1 20 55 1 21 22 1 21 50 1 22 51 1 23 28 1 23 35 1 24 29 1 24 36 1 25 34 1 25 41 1 26 37 1 26 56 1 55 27 -1 56 27 -1 28 44 1 29 45 1 42 30 -1 45 30 -1 44 31 -1 46 31 -1 41 32 -2 57 32 -1 47 33 -1 57 33 -2 34 52 1 35 38 1 36 46 1 37 53 1 38 39 1 39 44 1 40 45 1 40 46 1 41 47 1 42 49 1 43 54 1 43 57 1 47 48 1 49 50 1 50 55 1 51 54 1 51 56 1 52 53 1 52 57 1 53 54 1 55 56 1', '57 65 H 18.39 -14.69 H 20.85 -11.02 H 23.04 -8.80 C 23.19 -7.14 C 29.16 -9.79 C 28.60 -12.12 C 16.17 -15.54 C 17.96 -15.54 C 22.15 -8.53 C 22.15 -12.82 O 4.97 -11.45 O 9.82 -11.45 O 20.85 -7.85 O 4.97 -14.25 O 7.41 -15.66 O 12.25 -15.66 O 23.84 -13.20 O 29.56 -11.13 C 15.87 -12.12 C 17.10 -11.45 C 19.63 -14.30 C 20.85 -13.56 C 7.41 -11.45 C 12.25 -11.45 C 25.44 -8.07 C 19.63 -9.99 C 18.39 -10.71 O 8.61 -12.16 O 13.46 -12.16 O 14.67 -14.25 O 9.82 -14.25 O 25.10 -9.52 O 25.68 -11.45 C 24.03 -8.25 C 6.18 -12.16 C 11.03 -12.16 C 20.85 -9.25 C 6.18 -13.56 C 7.41 -14.25 C 12.25 -14.25 C 26.28 -9.25 C 15.87 -13.56 C 23.46 -11.85 C 8.61 -13.56 C 13.46 -13.56 C 11.03 -13.56 C 26.85 -10.47 C 28.21 -10.80 C 17.10 -14.30 C 18.39 -13.56 C 20.85 -12.12 C 23.46 -9.52 C 22.15 -9.99 C 22.15 -11.45 C 18.39 -12.12 C 19.63 -11.45 C 24.33 -10.71 50 1 -2 51 2 -1 52 3 -2 34 4 -2 5 48 1 6 48 1 49 7 -1 49 8 -2 53 9 -1 54 10 -2 35 11 -2 36 12 -2 37 13 -1 38 14 -1 39 15 -2 40 16 -2 43 17 -2 18 48 1 19 20 1 19 42 1 20 55 1 21 22 1 21 50 1 22 51 1 23 28 1 23 35 1 24 29 1 24 36 1 25 34 1 25 41 1 26 37 1 26 56 1 55 27 -1 56 27 -1 28 44 1 29 45 1 42 30 -1 45 30 -1 44 31 -1 46 31 -1 41 32 -2 57 32 -1 47 33 -1 57 33 -2 34 52 1 35 38 1 36 46 1 37 53 1 38 39 1 39 44 1 40 45 1 40 46 1 41 47 1 42 49 1 43 54 1 43 57 1 47 48 1 49 50 1 50 55 1 51 54 1 51 56 1 52 53 1 52 57 1 53 54 1 55 56 1', '57 65 H 18.39 -14.69 H 20.85 -11.02 H 23.04 -8.80 C:21 23.19 -7.14 C:26 29.16 -9.79 C:27 28.60 -12.12 C:15 16.17 -15.54 C:26 17.96 -15.54 C:12 22.15 -8.53 C:12 22.15 -12.82 O 4.97 -11.45 O 9.82 -11.45 O 20.85 -7.85 O 4.97 -14.25 O 7.41 -15.66 O 12.25 -15.66 O 23.84 -13.20 O 29.56 -11.13 C:30 15.87 -12.12 C:33 17.10 -11.45 C:21 19.63 -14.30 C:26 20.85 -13.56 C:67 7.41 -11.45 C:67 12.25 -11.45 C:39 25.44 -8.07 C:41 19.63 -9.99 C:31 18.39 -10.71 O 8.61 -12.16 O 13.46 -12.16 O 14.67 -14.25 O 9.82 -14.25 O 25.10 -9.52 O 25.68 -11.45 C:24 24.03 -8.25 C:71 6.18 -12.16 C:69 11.03 -12.16 C:73 20.85 -9.25 C:78 6.18 -13.56 C:75 7.41 -14.25 C:75 12.25 -14.25 C:72 26.28 -9.25 C:89 15.87 -13.56 C:80 23.46 -11.85 C:106 8.61 -13.56 C:107 13.46 -13.56 C:88 11.03 -13.56 C:90 26.85 -10.47 C:71 28.21 -10.80 C:41 17.10 -14.30 C:47 18.39 -13.56 C:47 20.85 -12.12 C:60 23.46 -9.52 C:48 22.15 -9.99 C:48 22.15 -11.45 C:27 18.39 -12.12 C:21 19.63 -11.45 C:112 24.33 -10.71 50 1 -2 51 2 -1 52 3 -2 34 4 -2 5 48 1 6 48 1 49 7 -1 49 8 -2 53 9 -1 54 10 -2 35 11 -2 36 12 -2 37 13 -1 38 14 -1 39 15 -2 40 16 -2 43 17 -2 18 48 1 19 20 1 19 42 1 20 55 1 21 22 1 21 50 1 22 51 1 23 28 1 23 35 1 24 29 1 24 36 1 25 34 1 25 41 1 26 37 1 26 56 1 55 27 -1 56 27 -1 28 44 1 29 45 1 42 30 -1 45 30 -1 44 31 -1 46 31 -1 41 32 -2 57 32 -1 47 33 -1 57 33 -2 34 52 1 35 38 1 36 46 1 37 53 1 38 39 1 39 44 1 40 45 1 40 46 1 41 47 1 42 49 1 43 54 1 43 57 1 47 48 1 49 50 1 50 55 1 51 54 1 51 56 1 52 53 1 52 57 1 53 54 1 55 56 1', 'C40H64O14', 768.443, 'P', 'cpb06_823_4', 4644, '', '', '1', 47, NULL, NULL),
(18471, '', '25-Anhydrocimicigenol-3-O-b -D-(2 -O-acetyl)xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]47[CH2:6][CH2:7][C@@:8]3([H])[C@:14]2([CH3:30])[C@@H:15](O)[C@:16]18O[C@H:23]([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[CH2:12][CH2:11][C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]6O[C:102001]([CH3:102002])=O)[C@:4]7([CH3:28])[CH3:29])[C@@H:24]([C:25](=[CH2:26])[CH3:27])O8', '[H][C@@]47CC[C@@]3([H])[C@]2(C)[C@@H](O)[C@]18O[C@H](C[C@@H](C)[C@]1([H])[C@@]2(C)CC[C@]35C[C@]45CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(C)=O)[C@]7(C)C)[C@@H](C(=C)C)O8', '[H][C@@:48]47[CH2:21][CH2:26][C@@:49]3([H])[C@:47]2([CH3:12])[C@@H:80](O)[C@:112]18O[C@H:75]([CH2:38][C@@H:24]([CH3:20])[C@:60]1([H])[C@@:42]2([CH3:20])[CH2:34][CH2:27][C@:20]35[CH2:31][C@:27]45[CH2:33][CH2:30][C@H:89](O[C@@H:105]6O[CH2:67][C@@H:71](O)[C@H:76](O)[C@H:76]6O[C:170]([CH3:21])=O)[C@:41]7([CH3:26])[CH3:16])[C@@H:87]([C:146](=[CH2:113])[CH3:18])O8', '49 56 H 16.16 -13.68 H 18.62 -10.01 H 20.82 -7.79 C:26 26.94 -8.78 C:27 26.38 -11.11 C:102002 8.81 -16.75 C:21 20.97 -6.13 C:28 15.73 -14.53 C:29 13.94 -14.53 C:18 19.92 -7.52 C:30 19.92 -11.81 O 7.60 -14.65 O 7.60 -10.44 O 7.60 -13.24 O 21.62 -12.19 C:2 13.64 -11.11 C:6 17.40 -13.29 C:7 18.62 -12.55 C:1 14.87 -10.44 C:12 18.62 -8.24 C:11 17.40 -8.98 C:105 10.02 -10.44 C:22 23.22 -7.06 C:19 16.16 -9.70 O 11.23 -11.15 O 10.02 -14.65 O 12.44 -13.24 O 22.88 -8.51 O 23.46 -10.44 C:25 25.99 -9.79 C:102001 8.81 -15.35 C:20 21.81 -7.24 C:104 8.81 -11.15 C:23 24.06 -8.24 C:103 8.81 -12.55 C:3 13.64 -12.55 C:101 11.23 -12.55 C:24 24.63 -9.46 C:102 10.02 -13.24 C:15 21.24 -10.84 C:4 14.87 -13.29 C:5 16.16 -12.55 C:8 18.62 -11.11 C:17 21.24 -8.51 C:13 19.92 -8.98 C:14 19.92 -10.44 C:10 16.16 -11.11 C:9 17.40 -10.44 C:16 22.11 -9.70 42 1 -2 43 2 -1 44 3 -2 4 30 2 5 30 1 6 31 1 32 7 -2 41 8 -2 41 9 -1 45 10 -1 46 11 -2 12 31 2 33 13 -2 35 14 -1 40 15 -2 16 19 1 16 36 1 17 18 1 17 42 1 18 43 1 19 47 1 20 21 1 20 45 1 21 48 1 22 25 1 22 33 1 23 32 1 23 34 1 47 24 -1 48 24 -1 25 37 1 26 31 1 39 26 -2 36 27 -1 37 27 -1 34 28 -2 49 28 -1 38 29 -1 49 29 -2 30 38 1 32 44 1 33 35 1 34 38 1 35 39 1 36 41 1 37 39 1 40 46 1 40 49 1 41 42 1 42 47 1 43 46 1 43 48 1 44 45 1 44 49 1 45 46 1 47 48 1', '49 56 H 16.16 -13.68 H 18.62 -10.01 H 20.82 -7.79 C 26.94 -8.78 C 26.38 -11.11 C 8.81 -16.75 C 20.97 -6.13 C 15.73 -14.53 C 13.94 -14.53 C 19.92 -7.52 C 19.92 -11.81 O 7.60 -14.65 O 7.60 -10.44 O 7.60 -13.24 O 21.62 -12.19 C 13.64 -11.11 C 17.40 -13.29 C 18.62 -12.55 C 14.87 -10.44 C 18.62 -8.24 C 17.40 -8.98 C 10.02 -10.44 C 23.22 -7.06 C 16.16 -9.70 O 11.23 -11.15 O 10.02 -14.65 O 12.44 -13.24 O 22.88 -8.51 O 23.46 -10.44 C 25.99 -9.79 C 8.81 -15.35 C 21.81 -7.24 C 8.81 -11.15 C 24.06 -8.24 C 8.81 -12.55 C 13.64 -12.55 C 11.23 -12.55 C 24.63 -9.46 C 10.02 -13.24 C 21.24 -10.84 C 14.87 -13.29 C 16.16 -12.55 C 18.62 -11.11 C 21.24 -8.51 C 19.92 -8.98 C 19.92 -10.44 C 16.16 -11.11 C 17.40 -10.44 C 22.11 -9.70 42 1 -2 43 2 -1 44 3 -2 4 30 2 5 30 1 6 31 1 32 7 -2 41 8 -2 41 9 -1 45 10 -1 46 11 -2 12 31 2 33 13 -2 35 14 -1 40 15 -2 16 19 1 16 36 1 17 18 1 17 42 1 18 43 1 19 47 1 20 21 1 20 45 1 21 48 1 22 25 1 22 33 1 23 32 1 23 34 1 47 24 -1 48 24 -1 25 37 1 26 31 1 39 26 -2 36 27 -1 37 27 -1 34 28 -2 49 28 -1 38 29 -1 49 29 -2 30 38 1 32 44 1 33 35 1 34 38 1 35 39 1 36 41 1 37 39 1 40 46 1 40 49 1 41 42 1 42 47 1 43 46 1 43 48 1 44 45 1 44 49 1 45 46 1 47 48 1', '49 56 H 16.16 -13.68 H 18.62 -10.01 H 20.82 -7.79 C:113 26.94 -8.78 C:18 26.38 -11.11 C:21 8.81 -16.75 C:20 20.97 -6.13 C:26 15.73 -14.53 C:16 13.94 -14.53 C:20 19.92 -7.52 C:12 19.92 -11.81 O 7.60 -14.65 O 7.60 -10.44 O 7.60 -13.24 O 21.62 -12.19 C:30 13.64 -11.11 C:21 17.40 -13.29 C:26 18.62 -12.55 C:33 14.87 -10.44 C:34 18.62 -8.24 C:27 17.40 -8.98 C:67 10.02 -10.44 C:38 23.22 -7.06 C:31 16.16 -9.70 O 11.23 -11.15 O 10.02 -14.65 O 12.44 -13.24 O 22.88 -8.51 O 23.46 -10.44 C:146 25.99 -9.79 C:170 8.81 -15.35 C:24 21.81 -7.24 C:71 8.81 -11.15 C:75 24.06 -8.24 C:76 8.81 -12.55 C:89 13.64 -12.55 C:105 11.23 -12.55 C:87 24.63 -9.46 C:76 10.02 -13.24 C:80 21.24 -10.84 C:41 14.87 -13.29 C:48 16.16 -12.55 C:49 18.62 -11.11 C:60 21.24 -8.51 C:42 19.92 -8.98 C:47 19.92 -10.44 C:27 16.16 -11.11 C:20 17.40 -10.44 C:112 22.11 -9.70 42 1 -2 43 2 -1 44 3 -2 4 30 2 5 30 1 6 31 1 32 7 -2 41 8 -2 41 9 -1 45 10 -1 46 11 -2 12 31 2 33 13 -2 35 14 -1 40 15 -2 16 19 1 16 36 1 17 18 1 17 42 1 18 43 1 19 47 1 20 21 1 20 45 1 21 48 1 22 25 1 22 33 1 23 32 1 23 34 1 47 24 -1 48 24 -1 25 37 1 26 31 1 39 26 -2 36 27 -1 37 27 -1 34 28 -2 49 28 -1 38 29 -1 49 29 -2 30 38 1 32 44 1 33 35 1 34 38 1 35 39 1 36 41 1 37 39 1 40 46 1 40 49 1 41 42 1 42 47 1 43 46 1 43 48 1 44 45 1 44 49 1 45 46 1 47 48 1', 'C37H56O9', 644.414, 'P', 'cpb06_823_5', 4644, '', '', '1', 47, NULL, NULL),
(18472, '', '(23R,24S)-16b,23;16a ,24-diepoxycycloartane-3b,12b ,25-triol 3-O-b-D-xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]47[CH2:6][CH2:7][C@@:8]3([H])[C@:14]2([CH3:30])[CH2:15][C@:16]18O[C@H:23]([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[C@H:12](O)[CH2:11][C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C@:4]7([CH3:28])[CH3:29])[C@@H:24]([C:25]([CH3:27])([CH3:26])O)O8', '[H][C@@]47CC[C@@]3([H])[C@]2(C)C[C@]18O[C@H](C[C@@H](C)[C@]1([H])[C@@]2(C)[C@H](O)C[C@]35C[C@]45CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]7(C)C)[C@@H](C(C)(C)O)O8', '[H][C@@:47]47[CH2:21][CH2:26][C@@:46]3([H])[C@:52]2([CH3:16])[CH2:47][C@:115]18O[C@H:72]([CH2:39][C@@H:24]([CH3:22])[C@:62]1([H])[C@@:46]2([CH3:12])[C@H:72](O)[CH2:41][C@:21]35[CH2:30][C@:27]45[CH2:32][CH2:30][C@H:88](O[C@@H:108]6O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]6O)[C@:42]7([CH3:26])[CH3:20])[C@@H:90]([C:71]([CH3:25])([CH3:28])O)O8', '47 54 H 15.93 -14.69 H 18.39 -11.02 H 20.58 -8.80 C:21 20.73 -7.14 C:27 26.14 -12.12 C:26 26.70 -9.79 C:28 15.50 -15.54 C:29 13.71 -15.54 C:30 19.69 -12.82 C:18 19.69 -8.53 O 7.36 -11.45 O 18.39 -7.85 O 7.36 -14.25 O 9.79 -15.66 O 27.10 -11.13 C:2 13.41 -12.12 C:1 14.64 -11.45 C:6 17.17 -14.30 C:7 18.39 -13.56 C:105 9.79 -11.45 C:22 22.98 -8.07 C:11 17.17 -9.99 C:15 21.00 -11.85 C:19 15.93 -10.71 O 11.00 -12.16 O 12.21 -14.25 O 22.64 -9.52 O 23.22 -11.45 C:20 21.57 -8.25 C:104 8.57 -12.16 C:12 18.39 -9.25 C:103 8.57 -13.56 C:102 9.79 -14.25 C:23 23.82 -9.25 C:3 13.41 -13.56 C:101 11.00 -13.56 C:24 24.39 -10.47 C:25 25.75 -10.80 C:4 14.64 -14.30 C:5 15.93 -13.56 C:8 18.39 -12.12 C:14 19.69 -11.45 C:17 21.00 -9.52 C:13 19.69 -9.99 C:10 15.93 -12.12 C:9 17.17 -11.45 C:16 21.87 -10.71 40 1 -2 41 2 -1 43 3 -2 29 4 -2 5 38 1 6 38 1 39 7 -2 39 8 -1 42 9 -2 44 10 -1 30 11 -2 31 12 -1 32 13 -1 33 14 -2 15 38 1 16 17 1 16 35 1 17 45 1 18 19 1 18 40 1 19 41 1 20 25 1 20 30 1 21 29 1 21 34 1 22 31 1 22 46 1 23 42 1 23 47 1 45 24 -1 46 24 -1 25 36 1 35 26 -1 36 26 -1 34 27 -2 47 27 -1 37 28 -1 47 28 -2 29 43 1 30 32 1 31 44 1 32 33 1 33 36 1 34 37 1 35 39 1 37 38 1 39 40 1 40 45 1 41 42 1 41 46 1 42 44 1 43 44 1 43 47 1 45 46 1', '47 54 H 15.93 -14.69 H 18.39 -11.02 H 20.58 -8.80 C 20.73 -7.14 C 26.14 -12.12 C 26.70 -9.79 C 15.50 -15.54 C 13.71 -15.54 C 19.69 -12.82 C 19.69 -8.53 O 7.36 -11.45 O 18.39 -7.85 O 7.36 -14.25 O 9.79 -15.66 O 27.10 -11.13 C 13.41 -12.12 C 14.64 -11.45 C 17.17 -14.30 C 18.39 -13.56 C 9.79 -11.45 C 22.98 -8.07 C 17.17 -9.99 C 21.00 -11.85 C 15.93 -10.71 O 11.00 -12.16 O 12.21 -14.25 O 22.64 -9.52 O 23.22 -11.45 C 21.57 -8.25 C 8.57 -12.16 C 18.39 -9.25 C 8.57 -13.56 C 9.79 -14.25 C 23.82 -9.25 C 13.41 -13.56 C 11.00 -13.56 C 24.39 -10.47 C 25.75 -10.80 C 14.64 -14.30 C 15.93 -13.56 C 18.39 -12.12 C 19.69 -11.45 C 21.00 -9.52 C 19.69 -9.99 C 15.93 -12.12 C 17.17 -11.45 C 21.87 -10.71 40 1 -2 41 2 -1 43 3 -2 29 4 -2 5 38 1 6 38 1 39 7 -2 39 8 -1 42 9 -2 44 10 -1 30 11 -2 31 12 -1 32 13 -1 33 14 -2 15 38 1 16 17 1 16 35 1 17 45 1 18 19 1 18 40 1 19 41 1 20 25 1 20 30 1 21 29 1 21 34 1 22 31 1 22 46 1 23 42 1 23 47 1 45 24 -1 46 24 -1 25 36 1 35 26 -1 36 26 -1 34 27 -2 47 27 -1 37 28 -1 47 28 -2 29 43 1 30 32 1 31 44 1 32 33 1 33 36 1 34 37 1 35 39 1 37 38 1 39 40 1 40 45 1 41 42 1 41 46 1 42 44 1 43 44 1 43 47 1 45 46 1', '47 54 H 15.93 -14.69 H 18.39 -11.02 H 20.58 -8.80 C:22 20.73 -7.14 C:25 26.14 -12.12 C:28 26.70 -9.79 C:26 15.50 -15.54 C:20 13.71 -15.54 C:16 19.69 -12.82 C:12 19.69 -8.53 O 7.36 -11.45 O 18.39 -7.85 O 7.36 -14.25 O 9.79 -15.66 O 27.10 -11.13 C:30 13.41 -12.12 C:32 14.64 -11.45 C:21 17.17 -14.30 C:26 18.39 -13.56 C:67 9.79 -11.45 C:39 22.98 -8.07 C:41 17.17 -9.99 C:47 21.00 -11.85 C:30 15.93 -10.71 O 11.00 -12.16 O 12.21 -14.25 O 22.64 -9.52 O 23.22 -11.45 C:24 21.57 -8.25 C:71 8.57 -12.16 C:72 18.39 -9.25 C:79 8.57 -13.56 C:76 9.79 -14.25 C:72 23.82 -9.25 C:88 13.41 -13.56 C:108 11.00 -13.56 C:90 24.39 -10.47 C:71 25.75 -10.80 C:42 14.64 -14.30 C:47 15.93 -13.56 C:46 18.39 -12.12 C:52 19.69 -11.45 C:62 21.00 -9.52 C:46 19.69 -9.99 C:27 15.93 -12.12 C:21 17.17 -11.45 C:115 21.87 -10.71 40 1 -2 41 2 -1 43 3 -2 29 4 -2 5 38 1 6 38 1 39 7 -2 39 8 -1 42 9 -2 44 10 -1 30 11 -2 31 12 -1 32 13 -1 33 14 -2 15 38 1 16 17 1 16 35 1 17 45 1 18 19 1 18 40 1 19 41 1 20 25 1 20 30 1 21 29 1 21 34 1 22 31 1 22 46 1 23 42 1 23 47 1 45 24 -1 46 24 -1 25 36 1 35 26 -1 36 26 -1 34 27 -2 47 27 -1 37 28 -1 47 28 -2 29 43 1 30 32 1 31 44 1 32 33 1 33 36 1 34 37 1 35 39 1 37 38 1 39 40 1 40 45 1 41 42 1 41 46 1 42 44 1 43 44 1 43 47 1 45 46 1', 'C35H56O9', 620.393, 'P', 'cpb06_1322_1', 4645, '', '', '1', 47, NULL, NULL),
(18473, '', '(23R,24S)-16b ,23;16a ,24-diepoxy-cycloart-7-en-3b ,11b ,25-triol 3-O-b -D-xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]47[CH2:6][CH:7]=[C:8]3[C@:14]2([CH3:30])[CH2:15][C@:16]18O[C@H:23]([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[CH2:12][C@H:11](O)[C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C@@:4]7([CH3:29])[CH3:28])[C@@H:24]([C:25]([CH3:26])([CH3:27])O)O8', '[H][C@@]47CC=C3[C@]2(C)C[C@]18O[C@H](C[C@@H](C)[C@]1([H])[C@@]2(C)C[C@H](O)[C@]35C[C@]45CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@]7(C)C)[C@@H](C(C)(C)O)O8', '[H][C@@:44]47[CH2:22][CH:114]=[C:149]3[C@:48]2([CH3:15])[CH2:45][C@:115]18O[C@H:72]([CH2:38][C@@H:24]([CH3:21])[C@:61]1([H])[C@@:46]2([CH3:20])[CH2:48][C@H:63](O)[C@:28]35[CH2:19][C@:29]45[CH2:28][CH2:30][C@H:88](O[C@@H:108]6O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]6O)[C@@:41]7([CH3:26])[CH3:28])[C@@H:91]([C:71]([CH3:28])([CH3:25])O)O8', '46 53 H 15.93 -14.69 H 20.56 -8.82 C:21 20.71 -7.17 C:26 26.66 -9.81 C:27 26.10 -12.13 C:29 13.71 -15.54 C:28 15.50 -15.54 C:30 19.67 -12.83 C:18 19.67 -8.55 O 7.39 -11.46 O 15.97 -9.30 O 7.39 -14.25 O 9.81 -15.66 O 27.05 -11.14 C:7 18.38 -13.57 C:6 17.16 -14.30 C:2 13.42 -12.13 C:105 9.81 -11.46 C:1 14.64 -11.46 C:22 22.95 -8.10 C:12 18.38 -9.27 C:15 20.98 -11.86 C:19 15.93 -10.73 O 11.01 -12.17 O 12.22 -14.25 O 22.61 -9.54 O 23.19 -11.46 C:8 18.38 -12.13 C:20 21.55 -8.28 C:104 8.59 -12.17 C:11 17.16 -10.01 C:103 8.59 -13.57 C:102 9.81 -14.25 C:23 23.79 -9.27 C:101 11.01 -13.57 C:3 13.42 -13.57 C:24 24.35 -10.49 C:25 25.71 -10.82 C:4 14.64 -14.30 C:5 15.93 -13.57 C:14 19.67 -11.46 C:13 19.67 -10.01 C:17 20.98 -9.54 C:16 21.84 -10.73 C:10 15.93 -12.13 C:9 17.16 -11.46 40 1 -2 43 2 -2 29 3 -2 4 38 1 5 38 1 39 6 -1 39 7 -2 41 8 -2 42 9 -1 30 10 -2 31 11 -1 32 12 -1 33 13 -2 14 38 1 15 16 1 15 28 2 16 40 1 17 19 1 17 36 1 18 24 1 18 30 1 19 45 1 20 29 1 20 34 1 21 31 1 21 42 1 22 41 1 22 44 1 45 23 -1 46 23 -1 24 35 1 35 25 -1 36 25 -1 34 26 -2 44 26 -1 37 27 -1 44 27 -2 28 41 1 28 46 1 29 43 1 30 32 1 31 46 1 32 33 1 33 35 1 34 37 1 36 39 1 37 38 1 39 40 1 40 45 1 41 42 1 42 43 1 43 44 1 45 46 1', '46 53 H 15.93 -14.69 H 20.56 -8.82 C 20.71 -7.17 C 26.66 -9.81 C 26.10 -12.13 C 13.71 -15.54 C 15.50 -15.54 C 19.67 -12.83 C 19.67 -8.55 O 7.39 -11.46 O 15.97 -9.30 O 7.39 -14.25 O 9.81 -15.66 O 27.05 -11.14 C 18.38 -13.57 C 17.16 -14.30 C 13.42 -12.13 C 9.81 -11.46 C 14.64 -11.46 C 22.95 -8.10 C 18.38 -9.27 C 20.98 -11.86 C 15.93 -10.73 O 11.01 -12.17 O 12.22 -14.25 O 22.61 -9.54 O 23.19 -11.46 C 18.38 -12.13 C 21.55 -8.28 C 8.59 -12.17 C 17.16 -10.01 C 8.59 -13.57 C 9.81 -14.25 C 23.79 -9.27 C 11.01 -13.57 C 13.42 -13.57 C 24.35 -10.49 C 25.71 -10.82 C 14.64 -14.30 C 15.93 -13.57 C 19.67 -11.46 C 19.67 -10.01 C 20.98 -9.54 C 21.84 -10.73 C 15.93 -12.13 C 17.16 -11.46 40 1 -2 43 2 -2 29 3 -2 4 38 1 5 38 1 39 6 -1 39 7 -2 41 8 -2 42 9 -1 30 10 -2 31 11 -1 32 12 -1 33 13 -2 14 38 1 15 16 1 15 28 2 16 40 1 17 19 1 17 36 1 18 24 1 18 30 1 19 45 1 20 29 1 20 34 1 21 31 1 21 42 1 22 41 1 22 44 1 45 23 -1 46 23 -1 24 35 1 35 25 -1 36 25 -1 34 26 -2 44 26 -1 37 27 -1 44 27 -2 28 41 1 28 46 1 29 43 1 30 32 1 31 46 1 32 33 1 33 35 1 34 37 1 36 39 1 37 38 1 39 40 1 40 45 1 41 42 1 42 43 1 43 44 1 45 46 1', '46 53 H 15.93 -14.69 H 20.56 -8.82 C:21 20.71 -7.17 C:28 26.66 -9.81 C:25 26.10 -12.13 C:26 13.71 -15.54 C:28 15.50 -15.54 C:15 19.67 -12.83 C:20 19.67 -8.55 O 7.39 -11.46 O 15.97 -9.30 O 7.39 -14.25 O 9.81 -15.66 O 27.05 -11.14 C:114 18.38 -13.57 C:22 17.16 -14.30 C:30 13.42 -12.13 C:67 9.81 -11.46 C:28 14.64 -11.46 C:38 22.95 -8.10 C:48 18.38 -9.27 C:45 20.98 -11.86 C:19 15.93 -10.73 O 11.01 -12.17 O 12.22 -14.25 O 22.61 -9.54 O 23.19 -11.46 C:149 18.38 -12.13 C:24 21.55 -8.28 C:71 8.59 -12.17 C:63 17.16 -10.01 C:79 8.59 -13.57 C:76 9.81 -14.25 C:72 23.79 -9.27 C:108 11.01 -13.57 C:88 13.42 -13.57 C:91 24.35 -10.49 C:71 25.71 -10.82 C:41 14.64 -14.30 C:44 15.93 -13.57 C:48 19.67 -11.46 C:46 19.67 -10.01 C:61 20.98 -9.54 C:115 21.84 -10.73 C:29 15.93 -12.13 C:28 17.16 -11.46 40 1 -2 43 2 -2 29 3 -2 4 38 1 5 38 1 39 6 -1 39 7 -2 41 8 -2 42 9 -1 30 10 -2 31 11 -1 32 12 -1 33 13 -2 14 38 1 15 16 1 15 28 2 16 40 1 17 19 1 17 36 1 18 24 1 18 30 1 19 45 1 20 29 1 20 34 1 21 31 1 21 42 1 22 41 1 22 44 1 45 23 -1 46 23 -1 24 35 1 35 25 -1 36 25 -1 34 26 -2 44 26 -1 37 27 -1 44 27 -2 28 41 1 28 46 1 29 43 1 30 32 1 31 46 1 32 33 1 33 35 1 34 37 1 36 39 1 37 38 1 39 40 1 40 45 1 41 42 1 42 43 1 43 44 1 45 46 1', 'C35H54O9', 618.385, 'P', 'cpb06_1322_2', 4645, '', '', '1', 47, NULL, NULL),
(18474, '', '(23R,24R)-16b ,23;16a ,24-diepoxy-cycloart-7-en-3b ,12b ,15a ,25-tetraol 3-O-b -D-xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]47[CH2:6][CH:7]=[C:8]3[C@:14]2([CH3:30])[C@@H:15](O)[C@:16]18O[C@H:23]([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[C@H:12](O)[CH2:11][C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C@:4]7([CH3:28])[CH3:29])[C@H:24]([C:25]([CH3:27])([CH3:26])O)O8', '[H][C@@]47CC=C3[C@]2(C)[C@@H](O)[C@]18O[C@H](C[C@@H](C)[C@]1([H])[C@@]2(C)[C@H](O)C[C@]35C[C@]45CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]7(C)C)[C@H](C(C)(C)O)O8', '[H][C@@:43]47[CH2:22][CH:114]=[C:148]3[C@:52]2([CH3:14])[C@@H:79](O)[C@:113]18O[C@H:74]([CH2:30][C@@H:23]([CH3:21])[C@:61]1([H])[C@@:47]2([CH3:13])[C@H:72](O)[CH2:40][C@:22]35[CH2:29][C@:28]45[CH2:31][CH2:30][C@H:88](O[C@@H:108]6O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]6O)[C@:41]7([CH3:26])[CH3:18])[C@H:84]([C:69]([CH3:26])([CH3:31])O)O8', '47 54 H 15.98 -14.69 H 20.61 -8.82 C:21 20.76 -7.17 C:27 26.15 -12.13 C:26 26.71 -9.81 C:28 15.55 -15.54 C:29 13.76 -15.54 C:30 19.72 -12.83 C:18 19.72 -8.55 O 7.45 -11.46 O 18.43 -7.88 O 7.45 -14.25 O 9.86 -15.66 O 21.43 -13.21 O 27.10 -11.14 C:7 18.43 -13.57 C:6 17.21 -14.30 C:2 13.47 -12.13 C:105 9.86 -11.46 C:1 14.69 -11.46 C:22 23.00 -8.10 C:11 17.21 -10.01 C:19 15.98 -10.73 O 11.06 -12.17 O 12.27 -14.25 O 22.66 -9.54 O 23.24 -11.46 C:8 18.43 -12.13 C:20 21.60 -8.28 C:104 8.64 -12.17 C:12 18.43 -9.27 C:103 8.64 -13.57 C:102 9.86 -14.25 C:15 21.03 -11.86 C:23 23.84 -9.27 C:101 11.06 -13.57 C:3 13.47 -13.57 C:24 24.40 -10.49 C:25 25.76 -10.82 C:4 14.69 -14.30 C:5 15.98 -13.57 C:17 21.03 -9.54 C:14 19.72 -11.46 C:13 19.72 -10.01 C:9 17.21 -11.46 C:10 15.98 -12.13 C:16 21.89 -10.73 41 1 -2 42 2 -2 29 3 -2 4 39 1 5 39 1 40 6 -2 40 7 -1 43 8 -2 44 9 -1 30 10 -2 31 11 -1 32 12 -1 33 13 -2 34 14 -2 15 39 1 16 17 1 16 28 2 17 41 1 18 20 1 18 37 1 19 24 1 19 30 1 20 46 1 21 29 1 21 35 1 22 31 1 22 45 1 45 23 -1 46 23 -1 24 36 1 36 25 -1 37 25 -1 35 26 -2 47 26 -1 38 27 -2 47 27 -2 28 43 1 28 45 1 29 42 1 30 32 1 31 44 1 32 33 1 33 36 1 34 43 1 34 47 1 35 38 1 37 40 1 38 39 1 40 41 1 41 46 1 42 44 1 42 47 1 43 44 1 45 46 1', '47 54 H 15.98 -14.69 H 20.61 -8.82 C 20.76 -7.17 C 26.15 -12.13 C 26.71 -9.81 C 15.55 -15.54 C 13.76 -15.54 C 19.72 -12.83 C 19.72 -8.55 O 7.45 -11.46 O 18.43 -7.88 O 7.45 -14.25 O 9.86 -15.66 O 21.43 -13.21 O 27.10 -11.14 C 18.43 -13.57 C 17.21 -14.30 C 13.47 -12.13 C 9.86 -11.46 C 14.69 -11.46 C 23.00 -8.10 C 17.21 -10.01 C 15.98 -10.73 O 11.06 -12.17 O 12.27 -14.25 O 22.66 -9.54 O 23.24 -11.46 C 18.43 -12.13 C 21.60 -8.28 C 8.64 -12.17 C 18.43 -9.27 C 8.64 -13.57 C 9.86 -14.25 C 21.03 -11.86 C 23.84 -9.27 C 11.06 -13.57 C 13.47 -13.57 C 24.40 -10.49 C 25.76 -10.82 C 14.69 -14.30 C 15.98 -13.57 C 21.03 -9.54 C 19.72 -11.46 C 19.72 -10.01 C 17.21 -11.46 C 15.98 -12.13 C 21.89 -10.73 41 1 -2 42 2 -2 29 3 -2 4 39 1 5 39 1 40 6 -2 40 7 -1 43 8 -2 44 9 -1 30 10 -2 31 11 -1 32 12 -1 33 13 -2 34 14 -2 15 39 1 16 17 1 16 28 2 17 41 1 18 20 1 18 37 1 19 24 1 19 30 1 20 46 1 21 29 1 21 35 1 22 31 1 22 45 1 45 23 -1 46 23 -1 24 36 1 36 25 -1 37 25 -1 35 26 -2 47 26 -1 38 27 -2 47 27 -2 28 43 1 28 45 1 29 42 1 30 32 1 31 44 1 32 33 1 33 36 1 34 43 1 34 47 1 35 38 1 37 40 1 38 39 1 40 41 1 41 46 1 42 44 1 42 47 1 43 44 1 45 46 1', '47 54 H 15.98 -14.69 H 20.61 -8.82 C:21 20.76 -7.17 C:26 26.15 -12.13 C:31 26.71 -9.81 C:26 15.55 -15.54 C:18 13.76 -15.54 C:14 19.72 -12.83 C:13 19.72 -8.55 O 7.45 -11.46 O 18.43 -7.88 O 7.45 -14.25 O 9.86 -15.66 O 21.43 -13.21 O 27.10 -11.14 C:114 18.43 -13.57 C:22 17.21 -14.30 C:30 13.47 -12.13 C:67 9.86 -11.46 C:31 14.69 -11.46 C:30 23.00 -8.10 C:40 17.21 -10.01 C:29 15.98 -10.73 O 11.06 -12.17 O 12.27 -14.25 O 22.66 -9.54 O 23.24 -11.46 C:148 18.43 -12.13 C:23 21.60 -8.28 C:71 8.64 -12.17 C:72 18.43 -9.27 C:79 8.64 -13.57 C:76 9.86 -14.25 C:79 21.03 -11.86 C:74 23.84 -9.27 C:108 11.06 -13.57 C:88 13.47 -13.57 C:84 24.40 -10.49 C:69 25.76 -10.82 C:41 14.69 -14.30 C:43 15.98 -13.57 C:61 21.03 -9.54 C:52 19.72 -11.46 C:47 19.72 -10.01 C:22 17.21 -11.46 C:28 15.98 -12.13 C:113 21.89 -10.73 41 1 -2 42 2 -2 29 3 -2 4 39 1 5 39 1 40 6 -2 40 7 -1 43 8 -2 44 9 -1 30 10 -2 31 11 -1 32 12 -1 33 13 -2 34 14 -2 15 39 1 16 17 1 16 28 2 17 41 1 18 20 1 18 37 1 19 24 1 19 30 1 20 46 1 21 29 1 21 35 1 22 31 1 22 45 1 45 23 -1 46 23 -1 24 36 1 36 25 -1 37 25 -1 35 26 -2 47 26 -1 38 27 -2 47 27 -2 28 43 1 28 45 1 29 42 1 30 32 1 31 44 1 32 33 1 33 36 1 34 43 1 34 47 1 35 38 1 37 40 1 38 39 1 40 41 1 41 46 1 42 44 1 42 47 1 43 44 1 45 46 1', 'C35H54O10', 634.384, 'P', 'cpb06_1322_3', 4645, '', '', '1', 47, NULL, NULL),
(18475, '', '(23R,24R)-16b ,23;16a ,24-diepoxy-12b -acetoxy-cycloart-7-en-3b ,15a ,25-triol 3-O-b -D-xylopyranoside', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]47[CH2:6][CH:7]=[C:8]3[C@:14]2([CH3:30])[C@@H:15](O)[C@:16]18O[C@H:23]([CH2:22][C@@H:20]([CH3:21])[C@:17]1([H])[C@@:13]2([CH3:18])[C@H:12](O[C:12001]([CH3:12002])=O)[CH2:11][C@:9]35[CH2:19][C@:10]45[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C@:4]7([CH3:28])[CH3:29])[C@H:24]([C:25]([CH3:27])([CH3:26])O)O8', '[H][C@@]47CC=C3[C@]2(C)[C@@H](O)[C@]18O[C@H](C[C@@H](C)[C@]1([H])[C@@]2(C)[C@H](OC(C)=O)C[C@]35C[C@]45CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]7(C)C)[C@H](C(C)(C)O)O8', '[H][C@@:43]47[CH2:22][CH:115]=[C:146]3[C@:51]2([CH3:14])[C@@H:78](O)[C@:112]18O[C@H:74]([CH2:30][C@@H:23]([CH3:20])[C@:61]1([H])[C@@:47]2([CH3:14])[C@H:77](O[C:171]([CH3:22])=O)[CH2:37][C@:21]35[CH2:29][C@:28]45[CH2:30][CH2:30][C@H:88](O[C@@H:108]6O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]6O)[C@:41]7([CH3:25])[CH3:18])[C@H:84]([C:69]([CH3:26])([CH3:31])O)O8', '50 57 H 15.98 -15.37 H 20.62 -9.50 C:12002 17.21 -6.47 C:21 20.77 -7.87 C:27 26.16 -12.81 C:26 26.72 -10.49 C:28 15.55 -16.22 C:29 13.76 -16.22 C:30 19.73 -13.51 C:18 19.73 -9.23 O 16.01 -8.58 O 7.44 -12.14 O 7.44 -14.93 O 9.86 -16.34 O 21.44 -13.89 O 27.11 -11.82 C:7 18.43 -14.25 C:2 13.47 -12.81 C:6 17.21 -14.98 C:1 14.69 -12.14 C:105 9.86 -12.14 C:22 23.01 -8.78 C:11 17.21 -10.69 C:19 15.98 -11.41 O 11.06 -12.85 O 18.43 -8.58 O 12.27 -14.93 O 22.67 -10.22 O 23.25 -12.14 C:12001 17.21 -7.87 C:8 18.43 -12.81 C:20 21.61 -8.96 C:104 8.63 -12.85 C:103 8.63 -14.25 C:102 9.86 -14.93 C:23 23.85 -9.95 C:15 21.04 -12.54 C:3 13.47 -14.25 C:12 18.43 -9.95 C:101 11.06 -14.25 C:24 24.41 -11.17 C:25 25.77 -11.50 C:4 14.69 -14.98 C:5 15.98 -14.25 C:14 19.73 -12.14 C:17 21.04 -10.22 C:13 19.73 -10.69 C:9 17.21 -12.14 C:10 15.98 -12.81 C:16 21.90 -11.41 44 1 -2 46 2 -2 3 30 1 32 4 -2 5 42 1 6 42 1 43 7 -2 43 8 -1 45 9 -2 47 10 -1 11 30 2 33 12 -2 34 13 -1 35 14 -2 37 15 -2 16 42 1 17 19 1 17 31 2 18 20 1 18 38 1 19 44 1 20 49 1 21 25 1 21 33 1 22 32 1 22 36 1 23 39 1 23 48 1 48 24 -1 49 24 -1 25 40 1 26 30 1 39 26 -1 38 27 -1 40 27 -1 36 28 -2 50 28 -1 41 29 -2 50 29 -2 31 45 1 31 48 1 32 46 1 33 34 1 34 35 1 35 40 1 36 41 1 37 45 1 37 50 1 38 43 1 39 47 1 41 42 1 43 44 1 44 49 1 45 47 1 46 47 1 46 50 1 48 49 1', '50 57 H 15.98 -15.37 H 20.62 -9.50 C 17.21 -6.47 C 20.77 -7.87 C 26.16 -12.81 C 26.72 -10.49 C 15.55 -16.22 C 13.76 -16.22 C 19.73 -13.51 C 19.73 -9.23 O 16.01 -8.58 O 7.44 -12.14 O 7.44 -14.93 O 9.86 -16.34 O 21.44 -13.89 O 27.11 -11.82 C 18.43 -14.25 C 13.47 -12.81 C 17.21 -14.98 C 14.69 -12.14 C 9.86 -12.14 C 23.01 -8.78 C 17.21 -10.69 C 15.98 -11.41 O 11.06 -12.85 O 18.43 -8.58 O 12.27 -14.93 O 22.67 -10.22 O 23.25 -12.14 C 17.21 -7.87 C 18.43 -12.81 C 21.61 -8.96 C 8.63 -12.85 C 8.63 -14.25 C 9.86 -14.93 C 23.85 -9.95 C 21.04 -12.54 C 13.47 -14.25 C 18.43 -9.95 C 11.06 -14.25 C 24.41 -11.17 C 25.77 -11.50 C 14.69 -14.98 C 15.98 -14.25 C 19.73 -12.14 C 21.04 -10.22 C 19.73 -10.69 C 17.21 -12.14 C 15.98 -12.81 C 21.90 -11.41 44 1 -2 46 2 -2 3 30 1 32 4 -2 5 42 1 6 42 1 43 7 -2 43 8 -1 45 9 -2 47 10 -1 11 30 2 33 12 -2 34 13 -1 35 14 -2 37 15 -2 16 42 1 17 19 1 17 31 2 18 20 1 18 38 1 19 44 1 20 49 1 21 25 1 21 33 1 22 32 1 22 36 1 23 39 1 23 48 1 48 24 -1 49 24 -1 25 40 1 26 30 1 39 26 -1 38 27 -1 40 27 -1 36 28 -2 50 28 -1 41 29 -2 50 29 -2 31 45 1 31 48 1 32 46 1 33 34 1 34 35 1 35 40 1 36 41 1 37 45 1 37 50 1 38 43 1 39 47 1 41 42 1 43 44 1 44 49 1 45 47 1 46 47 1 46 50 1 48 49 1', '50 57 H 15.98 -15.37 H 20.62 -9.50 C:22 17.21 -6.47 C:20 20.77 -7.87 C:26 26.16 -12.81 C:31 26.72 -10.49 C:25 15.55 -16.22 C:18 13.76 -16.22 C:14 19.73 -13.51 C:14 19.73 -9.23 O 16.01 -8.58 O 7.44 -12.14 O 7.44 -14.93 O 9.86 -16.34 O 21.44 -13.89 O 27.11 -11.82 C:115 18.43 -14.25 C:30 13.47 -12.81 C:22 17.21 -14.98 C:30 14.69 -12.14 C:67 9.86 -12.14 C:30 23.01 -8.78 C:37 17.21 -10.69 C:29 15.98 -11.41 O 11.06 -12.85 O 18.43 -8.58 O 12.27 -14.93 O 22.67 -10.22 O 23.25 -12.14 C:171 17.21 -7.87 C:146 18.43 -12.81 C:23 21.61 -8.96 C:71 8.63 -12.85 C:79 8.63 -14.25 C:76 9.86 -14.93 C:74 23.85 -9.95 C:78 21.04 -12.54 C:88 13.47 -14.25 C:77 18.43 -9.95 C:108 11.06 -14.25 C:84 24.41 -11.17 C:69 25.77 -11.50 C:41 14.69 -14.98 C:43 15.98 -14.25 C:51 19.73 -12.14 C:61 21.04 -10.22 C:47 19.73 -10.69 C:21 17.21 -12.14 C:28 15.98 -12.81 C:112 21.90 -11.41 44 1 -2 46 2 -2 3 30 1 32 4 -2 5 42 1 6 42 1 43 7 -2 43 8 -1 45 9 -2 47 10 -1 11 30 2 33 12 -2 34 13 -1 35 14 -2 37 15 -2 16 42 1 17 19 1 17 31 2 18 20 1 18 38 1 19 44 1 20 49 1 21 25 1 21 33 1 22 32 1 22 36 1 23 39 1 23 48 1 48 24 -1 49 24 -1 25 40 1 26 30 1 39 26 -1 38 27 -1 40 27 -1 36 28 -2 50 28 -1 41 29 -2 50 29 -2 31 45 1 31 48 1 32 46 1 33 34 1 34 35 1 35 40 1 36 41 1 37 45 1 37 50 1 38 43 1 39 47 1 41 42 1 43 44 1 44 49 1 45 47 1 46 47 1 46 50 1 48 49 1', 'C37H56O11', 676.405, 'P', 'cpb06_1322_4', 4645, '', '', '1', 47, NULL, NULL);
